iterations/neb0_image06_iter152_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:34:38
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 0.472 0.233 0.483- 5 1.63 6 1.64
2 0.573 0.475 0.439- 8 1.62 6 1.62
3 0.306 0.353 0.665- 7 1.64 5 1.66
4 0.332 0.571 0.511- 7 1.66 8 1.71
5 0.333 0.222 0.568- 10 1.49 9 1.49 1 1.63 3 1.66
6 0.609 0.317 0.451- 11 1.47 12 1.47 2 1.62 1 1.64
7 0.284 0.516 0.659- 14 1.48 13 1.51 3 1.64 4 1.66
8 0.485 0.611 0.446- 16 1.48 17 1.52 2 1.62 4 1.71
9 0.334 0.105 0.662- 5 1.49
10 0.223 0.213 0.468- 5 1.49
11 0.661 0.279 0.319- 6 1.47
12 0.705 0.304 0.562- 6 1.47
13 0.139 0.539 0.697- 7 1.51
14 0.372 0.587 0.754- 7 1.48
15 0.396 0.814 0.509- 18 0.76
16 0.472 0.660 0.307- 8 1.48
17 0.582 0.700 0.521- 8 1.52
18 0.332 0.773 0.511- 15 0.76
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)
0.472031260 0.232747890 0.483446660
0.572669960 0.475207690 0.439117930
0.306274110 0.353305010 0.664637900
0.331843970 0.570563890 0.510735990
0.332976190 0.221524630 0.568136630
0.608834990 0.317389110 0.451045520
0.283779990 0.515720820 0.659317750
0.484586230 0.610655620 0.446087130
0.333959320 0.105482020 0.661879750
0.223247580 0.213247460 0.467648730
0.661151220 0.278680110 0.319015950
0.705206380 0.303994960 0.561742550
0.138981800 0.538841560 0.697018050
0.372159080 0.587495260 0.753977410
0.395858690 0.814418540 0.508517560
0.472322080 0.660384220 0.307080180
0.582377450 0.699524490 0.521093520
0.331825670 0.773334560 0.510558780
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)
0.47203126 0.23274789 0.48344666
0.57266996 0.47520769 0.43911793
0.30627411 0.35330501 0.66463790
0.33184397 0.57056389 0.51073599
0.33297619 0.22152463 0.56813663
0.60883499 0.31738911 0.45104552
0.28377999 0.51572082 0.65931775
0.48458623 0.61065562 0.44608713
0.33395932 0.10548202 0.66187975
0.22324758 0.21324746 0.46764873
0.66115122 0.27868011 0.31901595
0.70520638 0.30399496 0.56174255
0.13898180 0.53884156 0.69701805
0.37215908 0.58749526 0.75397741
0.39585869 0.81441854 0.50851756
0.47232208 0.66038422 0.30708018
0.58237745 0.69952449 0.52109352
0.33182567 0.77333456 0.51055878
position of ions in cartesian coordinates (Angst):
4.72031260 2.32747890 4.83446660
5.72669960 4.75207690 4.39117930
3.06274110 3.53305010 6.64637900
3.31843970 5.70563890 5.10735990
3.32976190 2.21524630 5.68136630
6.08834990 3.17389110 4.51045520
2.83779990 5.15720820 6.59317750
4.84586230 6.10655620 4.46087130
3.33959320 1.05482020 6.61879750
2.23247580 2.13247460 4.67648730
6.61151220 2.78680110 3.19015950
7.05206380 3.03994960 5.61742550
1.38981800 5.38841560 6.97018050
3.72159080 5.87495260 7.53977410
3.95858690 8.14418540 5.08517560
4.72322080 6.60384220 3.07080180
5.82377450 6.99524490 5.21093520
3.31825670 7.73334560 5.10558780
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1351
Maximum index for augmentation-charges 4061 (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 : 640
total energy-change (2. order) : 0.3719486E+03 (-0.1434910E+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 = 1146.01935961
-Hartree energ DENC = -2936.08036790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50619811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01897991
eigenvalues EBANDS = -271.20246730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.94856059 eV
energy without entropy = 371.96754050 energy(sigma->0) = 371.95488723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3681709E+03 (-0.3563949E+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 = 1146.01935961
-Hartree energ DENC = -2936.08036790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50619811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00409115
eigenvalues EBANDS = -639.39642533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77767363 eV
energy without entropy = 3.77358248 energy(sigma->0) = 3.77630991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9980319E+02 (-0.9947411E+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 = 1146.01935961
-Hartree energ DENC = -2936.08036790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50619811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01993196
eigenvalues EBANDS = -739.21545803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02551827 eV
energy without entropy = -96.04545023 energy(sigma->0) = -96.03216225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4449083E+01 (-0.4437715E+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 = 1146.01935961
-Hartree energ DENC = -2936.08036790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50619811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02858270
eigenvalues EBANDS = -743.67319153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.47460103 eV
energy without entropy = -100.50318373 energy(sigma->0) = -100.48412860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8671737E-01 (-0.8667375E-01)
number of electron 50.0000019 magnetization
augmentation part 2.6978390 magnetization
Broyden mixing:
rms(total) = 0.22673E+01 rms(broyden)= 0.22664E+01
rms(prec ) = 0.27683E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -2936.08036790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50619811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02830253
eigenvalues EBANDS = -743.75962874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.56131840 eV
energy without entropy = -100.58962094 energy(sigma->0) = -100.57075258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8608421E+01 (-0.3066945E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1335573 magnetization
Broyden mixing:
rms(total) = 0.11866E+01 rms(broyden)= 0.11863E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3038.06953281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23784702
PAW double counting = 3153.36615302 -3091.74861418
entropy T*S EENTRO = 0.02595693
eigenvalues EBANDS = -638.41921771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.95289693 eV
energy without entropy = -91.97885386 energy(sigma->0) = -91.96154924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8306095E+00 (-0.1768792E+00)
number of electron 50.0000017 magnetization
augmentation part 2.0420120 magnetization
Broyden mixing:
rms(total) = 0.48128E+00 rms(broyden)= 0.48120E+00
rms(prec ) = 0.58611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
1.1250 1.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3065.28327032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37965274
PAW double counting = 4872.95531136 -4811.46821394
entropy T*S EENTRO = 0.02332125
eigenvalues EBANDS = -612.38359931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12228743 eV
energy without entropy = -91.14560868 energy(sigma->0) = -91.13006118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766766E+00 (-0.5413536E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0638350 magnetization
Broyden mixing:
rms(total) = 0.16844E+00 rms(broyden)= 0.16843E+00
rms(prec ) = 0.22952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.1897 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3080.72062452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60957283
PAW double counting = 5610.65102545 -5549.16572557
entropy T*S EENTRO = 0.02043026
eigenvalues EBANDS = -597.79480011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74561086 eV
energy without entropy = -90.76604112 energy(sigma->0) = -90.75242095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9044919E-01 (-0.1322772E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0650533 magnetization
Broyden mixing:
rms(total) = 0.42315E-01 rms(broyden)= 0.42291E-01
rms(prec ) = 0.86758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
2.3732 1.0923 1.0923 1.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3097.17942468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62849163
PAW double counting = 5917.72752523 -5856.29902365
entropy T*S EENTRO = 0.01892104
eigenvalues EBANDS = -582.20616205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65516167 eV
energy without entropy = -90.67408272 energy(sigma->0) = -90.66146869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9624606E-02 (-0.3509765E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0567920 magnetization
Broyden mixing:
rms(total) = 0.28126E-01 rms(broyden)= 0.28116E-01
rms(prec ) = 0.54099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6425
2.4840 2.4840 0.9507 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3106.02509372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97296089
PAW double counting = 5931.93182989 -5870.51364585
entropy T*S EENTRO = 0.01854997
eigenvalues EBANDS = -573.68464905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64553707 eV
energy without entropy = -90.66408704 energy(sigma->0) = -90.65172039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3987475E-02 (-0.8711542E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0618086 magnetization
Broyden mixing:
rms(total) = 0.13906E-01 rms(broyden)= 0.13899E-01
rms(prec ) = 0.30120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
2.6582 2.1634 0.9881 1.3150 1.1690 1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3108.88517937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95181244
PAW double counting = 5855.23844805 -5793.77961302
entropy T*S EENTRO = 0.01870419
eigenvalues EBANDS = -570.84820763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64952454 eV
energy without entropy = -90.66822873 energy(sigma->0) = -90.65575927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2437762E-02 (-0.1766645E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0606853 magnetization
Broyden mixing:
rms(total) = 0.89100E-02 rms(broyden)= 0.89090E-02
rms(prec ) = 0.20388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
3.4114 2.5924 1.8528 1.0059 1.0485 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3111.22571648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03267203
PAW double counting = 5872.58321978 -5811.12499598
entropy T*S EENTRO = 0.01853565
eigenvalues EBANDS = -568.59018810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65196231 eV
energy without entropy = -90.67049796 energy(sigma->0) = -90.65814086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.4364421E-02 (-0.1841382E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0613146 magnetization
Broyden mixing:
rms(total) = 0.68142E-02 rms(broyden)= 0.68121E-02
rms(prec ) = 0.11629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
3.6084 2.3427 2.2974 0.9368 1.1072 1.1072 1.0779 1.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3113.08886902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03766366
PAW double counting = 5861.87062708 -5800.40226849
entropy T*S EENTRO = 0.01834476
eigenvalues EBANDS = -566.74633551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65632673 eV
energy without entropy = -90.67467149 energy(sigma->0) = -90.66244165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2095150E-02 (-0.4345593E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0602147 magnetization
Broyden mixing:
rms(total) = 0.29170E-02 rms(broyden)= 0.29150E-02
rms(prec ) = 0.67473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
5.0620 2.6682 2.2458 0.9332 1.1037 1.1531 1.1531 1.1693 1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3113.80324246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05892019
PAW double counting = 5871.00940545 -5809.54481817
entropy T*S EENTRO = 0.01852832
eigenvalues EBANDS = -566.05172601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65842188 eV
energy without entropy = -90.67695020 energy(sigma->0) = -90.66459798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2916725E-02 (-0.4492434E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0596543 magnetization
Broyden mixing:
rms(total) = 0.30109E-02 rms(broyden)= 0.30091E-02
rms(prec ) = 0.46749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
5.8666 2.7383 2.3548 1.8405 0.9528 0.9528 1.1039 1.1039 1.0639 1.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3114.19716805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05810061
PAW double counting = 5872.53964736 -5811.07639565
entropy T*S EENTRO = 0.01867101
eigenvalues EBANDS = -565.65870467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66133860 eV
energy without entropy = -90.68000961 energy(sigma->0) = -90.66756227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1421520E-02 (-0.1142413E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0599035 magnetization
Broyden mixing:
rms(total) = 0.16276E-02 rms(broyden)= 0.16275E-02
rms(prec ) = 0.26094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0258
6.7930 3.1724 2.5621 2.0367 1.1708 1.1708 1.1347 1.1347 1.2009 0.9284
0.9790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3114.25133567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05419459
PAW double counting = 5872.00111648 -5810.53791674
entropy T*S EENTRO = 0.01858982
eigenvalues EBANDS = -565.60191940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66276012 eV
energy without entropy = -90.68134994 energy(sigma->0) = -90.66895673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.8098499E-03 (-0.2048813E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0603887 magnetization
Broyden mixing:
rms(total) = 0.19151E-02 rms(broyden)= 0.19136E-02
rms(prec ) = 0.25018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0135
7.1178 3.4975 2.6056 2.0237 1.5761 1.0986 1.0986 1.1428 1.1428 0.9347
0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3114.16311416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04778324
PAW double counting = 5870.83580366 -5809.37164597
entropy T*S EENTRO = 0.01851559
eigenvalues EBANDS = -565.68542313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66356997 eV
energy without entropy = -90.68208556 energy(sigma->0) = -90.66974183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1732648E-03 (-0.3931544E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0602913 magnetization
Broyden mixing:
rms(total) = 0.99661E-03 rms(broyden)= 0.99617E-03
rms(prec ) = 0.12798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9396
7.2917 3.6539 2.6071 2.1251 1.5102 1.0775 1.0775 1.1164 1.1164 0.9595
0.9595 0.9307 0.7899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3114.14489677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04738115
PAW double counting = 5870.27458096 -5808.81041305
entropy T*S EENTRO = 0.01862077
eigenvalues EBANDS = -565.70352709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66374324 eV
energy without entropy = -90.68236401 energy(sigma->0) = -90.66995016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.4463207E-04 (-0.2377213E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0602941 magnetization
Broyden mixing:
rms(total) = 0.67403E-03 rms(broyden)= 0.67356E-03
rms(prec ) = 0.88057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
7.4870 4.0815 2.5274 2.4117 1.7459 1.1554 1.1554 1.1083 1.1083 0.9825
0.9825 0.9083 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3114.14017119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04694490
PAW double counting = 5870.12286141 -5808.65860832
entropy T*S EENTRO = 0.01862548
eigenvalues EBANDS = -565.70795094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66378787 eV
energy without entropy = -90.68241335 energy(sigma->0) = -90.66999636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.8554870E-04 (-0.1195191E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0602116 magnetization
Broyden mixing:
rms(total) = 0.35380E-03 rms(broyden)= 0.35360E-03
rms(prec ) = 0.48019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
7.5904 4.4038 2.6377 2.6377 1.8423 0.9557 0.9557 1.1528 1.1528 1.1373
1.1373 1.0755 1.0755 0.9104 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3114.12336226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04647889
PAW double counting = 5870.30878587 -5808.84464819
entropy T*S EENTRO = 0.01861239
eigenvalues EBANDS = -565.72425091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66387342 eV
energy without entropy = -90.68248581 energy(sigma->0) = -90.67007755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2941996E-04 (-0.4662827E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0601587 magnetization
Broyden mixing:
rms(total) = 0.26048E-03 rms(broyden)= 0.26038E-03
rms(prec ) = 0.34101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
7.7745 4.6805 2.8477 2.5603 1.8776 1.4894 0.9671 0.9671 1.1943 1.1943
1.1375 1.1375 0.9487 0.9487 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3114.13069767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04701111
PAW double counting = 5870.34509338 -5808.88092053
entropy T*S EENTRO = 0.01860054
eigenvalues EBANDS = -565.71750047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66390284 eV
energy without entropy = -90.68250338 energy(sigma->0) = -90.67010302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1242984E-04 (-0.2631847E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0601299 magnetization
Broyden mixing:
rms(total) = 0.14749E-03 rms(broyden)= 0.14735E-03
rms(prec ) = 0.18970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9798
7.8665 4.9160 2.8493 2.6750 1.9819 1.9819 0.9853 0.9853 1.1749 1.1749
1.1483 1.1483 1.0450 1.0450 0.9302 0.9302 0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3114.13577730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04733293
PAW double counting = 5870.38403132 -5808.91983993
entropy T*S EENTRO = 0.01859465
eigenvalues EBANDS = -565.71276774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66391527 eV
energy without entropy = -90.68250992 energy(sigma->0) = -90.67011349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.5038104E-05 (-0.9837044E-07)
number of electron 50.0000017 magnetization
augmentation part 2.0601299 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.01935961
-Hartree energ DENC = -3114.13332720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04712599
PAW double counting = 5870.21111412 -5808.74686307
entropy T*S EENTRO = 0.01859907
eigenvalues EBANDS = -565.71508001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66392031 eV
energy without entropy = -90.68251937 energy(sigma->0) = -90.67012000
--------------------------------------------------------------------------------------------------------
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 -79.7473 2 -79.6060 3 -79.6039 4 -79.6469 5 -93.1057
6 -93.0793 7 -93.1566 8 -93.2477 9 -39.6422 10 -39.5327
11 -39.7576 12 -39.7704 13 -39.7007 14 -39.6497 15 -40.7515
16 -39.7554 17 -39.5143 18 -40.9246
E-fermi : -5.6757 XC(G=0): -2.5632 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3064 2.00000
2 -23.7670 2.00000
3 -23.7295 2.00000
4 -23.1699 2.00000
5 -14.2779 2.00000
6 -13.1226 2.00000
7 -12.9254 2.00000
8 -11.1333 2.00000
9 -10.7378 2.00000
10 -9.7534 2.00000
11 -9.6005 2.00000
12 -9.3268 2.00000
13 -9.1759 2.00000
14 -8.8111 2.00000
15 -8.6783 2.00000
16 -8.3670 2.00000
17 -8.1531 2.00000
18 -7.5352 2.00000
19 -7.4363 2.00000
20 -7.1464 2.00000
21 -7.0772 2.00000
22 -6.5205 2.00000
23 -6.2126 2.00098
24 -6.0471 2.02468
25 -5.8292 1.96268
26 0.1385 0.00000
27 0.1798 0.00000
28 0.4034 0.00000
29 0.6435 0.00000
30 0.8559 0.00000
31 1.3491 0.00000
32 1.4418 0.00000
33 1.4833 0.00000
34 1.5936 0.00000
35 1.6179 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.7676 2.00000
3 -23.7299 2.00000
4 -23.1704 2.00000
5 -14.2782 2.00000
6 -13.1229 2.00000
7 -12.9258 2.00000
8 -11.1338 2.00000
9 -10.7378 2.00000
10 -9.7518 2.00000
11 -9.6016 2.00000
12 -9.3298 2.00000
13 -9.1763 2.00000
14 -8.8111 2.00000
15 -8.6781 2.00000
16 -8.3671 2.00000
17 -8.1534 2.00000
18 -7.5363 2.00000
19 -7.4378 2.00000
20 -7.1469 2.00000
21 -7.0787 2.00000
22 -6.5215 2.00000
23 -6.2126 2.00098
24 -6.0469 2.02472
25 -5.8331 1.97342
26 0.1628 0.00000
27 0.3380 0.00000
28 0.3935 0.00000
29 0.6892 0.00000
30 0.8073 0.00000
31 1.0898 0.00000
32 1.3997 0.00000
33 1.5155 0.00000
34 1.5987 0.00000
35 1.7296 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3068 2.00000
2 -23.7675 2.00000
3 -23.7300 2.00000
4 -23.1704 2.00000
5 -14.2766 2.00000
6 -13.1248 2.00000
7 -12.9294 2.00000
8 -11.1237 2.00000
9 -10.7214 2.00000
10 -9.8083 2.00000
11 -9.5979 2.00000
12 -9.3262 2.00000
13 -9.1862 2.00000
14 -8.7936 2.00000
15 -8.6724 2.00000
16 -8.3152 2.00000
17 -8.1836 2.00000
18 -7.5353 2.00000
19 -7.4351 2.00000
20 -7.1371 2.00000
21 -7.0774 2.00000
22 -6.5455 2.00000
23 -6.2150 2.00092
24 -6.0467 2.02481
25 -5.8333 1.97381
26 0.2308 0.00000
27 0.3073 0.00000
28 0.4319 0.00000
29 0.5387 0.00000
30 0.9495 0.00000
31 1.1549 0.00000
32 1.2923 0.00000
33 1.5913 0.00000
34 1.6400 0.00000
35 1.7213 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.7676 2.00000
3 -23.7299 2.00000
4 -23.1704 2.00000
5 -14.2781 2.00000
6 -13.1228 2.00000
7 -12.9257 2.00000
8 -11.1337 2.00000
9 -10.7382 2.00000
10 -9.7536 2.00000
11 -9.6013 2.00000
12 -9.3273 2.00000
13 -9.1765 2.00000
14 -8.8110 2.00000
15 -8.6787 2.00000
16 -8.3674 2.00000
17 -8.1538 2.00000
18 -7.5360 2.00000
19 -7.4370 2.00000
20 -7.1471 2.00000
21 -7.0771 2.00000
22 -6.5217 2.00000
23 -6.2142 2.00094
24 -6.0473 2.02460
25 -5.8307 1.96686
26 0.1531 0.00000
27 0.2843 0.00000
28 0.5426 0.00000
29 0.6092 0.00000
30 0.7901 0.00000
31 0.8860 0.00000
32 1.3700 0.00000
33 1.5133 0.00000
34 1.7162 0.00000
35 1.8207 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3068 2.00000
2 -23.7675 2.00000
3 -23.7299 2.00000
4 -23.1704 2.00000
5 -14.2766 2.00000
6 -13.1247 2.00000
7 -12.9296 2.00000
8 -11.1236 2.00000
9 -10.7209 2.00000
10 -9.8062 2.00000
11 -9.5986 2.00000
12 -9.3288 2.00000
13 -9.1862 2.00000
14 -8.7930 2.00000
15 -8.6719 2.00000
16 -8.3148 2.00000
17 -8.1833 2.00000
18 -7.5354 2.00000
19 -7.4358 2.00000
20 -7.1368 2.00000
21 -7.0783 2.00000
22 -6.5453 2.00000
23 -6.2143 2.00094
24 -6.0461 2.02502
25 -5.8365 1.98220
26 0.2518 0.00000
27 0.4405 0.00000
28 0.5082 0.00000
29 0.5934 0.00000
30 0.9136 0.00000
31 1.0083 0.00000
32 1.3455 0.00000
33 1.4099 0.00000
34 1.5579 0.00000
35 1.6670 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3068 2.00000
2 -23.7675 2.00000
3 -23.7300 2.00000
4 -23.1703 2.00000
5 -14.2766 2.00000
6 -13.1247 2.00000
7 -12.9294 2.00000
8 -11.1235 2.00000
9 -10.7214 2.00000
10 -9.8081 2.00000
11 -9.5982 2.00000
12 -9.3262 2.00000
13 -9.1864 2.00000
14 -8.7930 2.00000
15 -8.6724 2.00000
16 -8.3151 2.00000
17 -8.1838 2.00000
18 -7.5351 2.00000
19 -7.4353 2.00000
20 -7.1368 2.00000
21 -7.0769 2.00000
22 -6.5457 2.00000
23 -6.2159 2.00090
24 -6.0460 2.02506
25 -5.8341 1.97613
26 0.2264 0.00000
27 0.3894 0.00000
28 0.4606 0.00000
29 0.6417 0.00000
30 0.9262 0.00000
31 1.0884 0.00000
32 1.2071 0.00000
33 1.4078 0.00000
34 1.5552 0.00000
35 1.7212 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.7675 2.00000
3 -23.7300 2.00000
4 -23.1704 2.00000
5 -14.2782 2.00000
6 -13.1229 2.00000
7 -12.9258 2.00000
8 -11.1336 2.00000
9 -10.7377 2.00000
10 -9.7517 2.00000
11 -9.6019 2.00000
12 -9.3300 2.00000
13 -9.1766 2.00000
14 -8.8105 2.00000
15 -8.6779 2.00000
16 -8.3672 2.00000
17 -8.1536 2.00000
18 -7.5360 2.00000
19 -7.4379 2.00000
20 -7.1468 2.00000
21 -7.0783 2.00000
22 -6.5214 2.00000
23 -6.2133 2.00096
24 -6.0464 2.02492
25 -5.8338 1.97531
26 0.1459 0.00000
27 0.3473 0.00000
28 0.5188 0.00000
29 0.8218 0.00000
30 0.8737 0.00000
31 0.9672 0.00000
32 1.2002 0.00000
33 1.4038 0.00000
34 1.5437 0.00000
35 1.6925 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3063 2.00000
2 -23.7671 2.00000
3 -23.7296 2.00000
4 -23.1700 2.00000
5 -14.2764 2.00000
6 -13.1245 2.00000
7 -12.9294 2.00000
8 -11.1232 2.00000
9 -10.7205 2.00000
10 -9.8060 2.00000
11 -9.5985 2.00000
12 -9.3286 2.00000
13 -9.1860 2.00000
14 -8.7921 2.00000
15 -8.6714 2.00000
16 -8.3145 2.00000
17 -8.1832 2.00000
18 -7.5347 2.00000
19 -7.4353 2.00000
20 -7.1360 2.00000
21 -7.0775 2.00000
22 -6.5445 2.00000
23 -6.2145 2.00093
24 -6.0449 2.02545
25 -5.8367 1.98280
26 0.2230 0.00000
27 0.4369 0.00000
28 0.5718 0.00000
29 0.7000 0.00000
30 1.0224 0.00000
31 1.1317 0.00000
32 1.2172 0.00000
33 1.3352 0.00000
34 1.4370 0.00000
35 1.6792 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
13.690 -16.774 -0.033 -0.027 0.001 0.042 0.034 -0.002
-16.774 20.584 0.042 0.034 -0.001 -0.053 -0.043 0.002
-0.033 0.042 -10.257 0.011 -0.044 12.672 -0.015 0.059
-0.027 0.034 0.011 -10.258 0.058 -0.015 12.673 -0.077
0.001 -0.001 -0.044 0.058 -10.362 0.059 -0.077 12.812
0.042 -0.053 12.672 -0.015 0.059 -15.574 0.020 -0.079
0.034 -0.043 -0.015 12.673 -0.077 0.020 -15.576 0.104
-0.002 0.002 0.059 -0.077 12.812 -0.079 0.104 -15.762
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.122 0.091 -0.010 0.049 0.037 -0.004
0.581 0.142 0.108 0.087 -0.004 0.022 0.017 -0.002
0.122 0.108 2.274 -0.030 0.091 0.280 -0.017 0.061
0.091 0.087 -0.030 2.285 -0.110 -0.016 0.283 -0.078
-0.010 -0.004 0.091 -0.110 2.487 0.061 -0.078 0.423
0.049 0.022 0.280 -0.016 0.061 0.039 -0.005 0.017
0.037 0.017 -0.017 0.283 -0.078 -0.005 0.041 -0.022
-0.004 -0.002 0.061 -0.078 0.423 0.017 -0.022 0.080
------------------------ 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 322.47949 1249.92448 -426.38677 -77.31121 -88.81461 -667.62171
Hartree 979.12785 1694.06325 440.94259 -55.01786 -63.81728 -438.81262
E(xc) -204.48614 -203.98765 -205.16377 -0.04301 -0.00082 -0.54246
Local -1874.07248 -3503.55218 -608.37836 132.11735 151.21346 1087.01315
n-local 14.88358 13.55841 15.77841 0.57973 -0.54603 -0.37746
augment 7.32213 7.12624 8.00656 -0.03316 0.07412 0.72299
Kinetic 741.96506 737.04870 764.67400 -2.70771 2.06220 21.05138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2474698 1.7142992 -2.9942899 -2.4158789 0.1710505 1.4332705
in kB -8.4073771 2.7466113 -4.7973833 -3.8706663 0.2740533 2.2963534
external PRESSURE = -3.4860497 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
-----------------------------------------------------------------------------------------------
-.402E+02 0.189E+03 0.763E+02 0.407E+02 -.203E+03 -.873E+02 -.228E+00 0.134E+02 0.111E+02 -.426E-04 -.361E-03 -.104E-03
-.172E+03 -.621E+02 0.869E+02 0.183E+03 0.668E+02 -.908E+02 -.111E+02 -.506E+01 0.384E+01 -.421E-04 0.198E-03 -.843E-04
0.940E+02 0.714E+02 -.192E+03 -.950E+02 -.787E+02 0.212E+03 0.122E+01 0.703E+01 -.191E+02 -.125E-03 0.132E-04 0.402E-04
0.145E+03 -.117E+03 0.802E+02 -.161E+03 0.119E+03 -.974E+02 0.169E+02 -.253E+01 0.167E+02 -.502E-04 0.247E-03 -.139E-04
0.103E+03 0.153E+03 -.131E+02 -.106E+03 -.155E+03 0.127E+02 0.232E+01 0.240E+01 0.755E+00 0.439E-04 -.139E-03 -.390E-04
-.174E+03 0.862E+02 0.423E+02 0.177E+03 -.858E+02 -.428E+02 -.307E+01 -.223E+00 0.486E+00 -.452E-04 -.334E-03 -.866E-05
0.103E+03 -.941E+02 -.141E+03 -.102E+03 0.957E+02 0.143E+03 -.931E+00 -.166E+01 -.270E+01 0.153E-04 0.154E-03 -.448E-04
-.465E+02 -.161E+03 0.671E+02 0.520E+02 0.162E+03 -.702E+02 -.565E+01 -.878E+00 0.340E+01 -.348E-03 0.212E-03 0.631E-04
0.820E+01 0.414E+02 -.302E+02 -.809E+01 -.438E+02 0.320E+02 0.115E-01 0.244E+01 -.202E+01 -.980E-05 -.423E-04 0.382E-05
0.432E+02 0.195E+02 0.299E+02 -.455E+02 -.197E+02 -.320E+02 0.231E+01 0.158E+00 0.214E+01 0.889E-05 -.185E-04 0.854E-05
-.299E+02 0.193E+02 0.441E+02 0.312E+02 -.205E+02 -.472E+02 -.115E+01 0.795E+00 0.297E+01 0.127E-04 -.355E-04 -.322E-04
-.445E+02 0.127E+02 -.291E+02 0.468E+02 -.131E+02 0.317E+02 -.212E+01 0.245E+00 -.245E+01 0.215E-04 -.183E-04 0.184E-04
0.468E+02 -.148E+02 -.220E+02 -.493E+02 0.153E+02 0.224E+02 0.290E+01 -.412E+00 -.842E+00 0.322E-05 0.778E-05 0.457E-04
-.143E+02 -.279E+02 -.472E+02 0.163E+02 0.294E+02 0.495E+02 -.191E+01 -.159E+01 -.202E+01 -.141E-04 0.348E-04 0.362E-04
-.125E+02 -.371E+02 0.616E-01 0.163E+02 0.403E+02 -.744E-01 -.408E+01 -.280E+01 0.441E-01 -.129E-04 0.235E-04 0.125E-04
-.146E+01 -.267E+02 0.495E+02 0.894E+00 0.278E+02 -.525E+02 0.165E+00 -.106E+01 0.305E+01 -.362E-05 0.462E-04 -.244E-04
-.358E+02 -.371E+02 -.157E+02 0.371E+02 0.387E+02 0.172E+02 -.205E+01 -.167E+01 -.139E+01 -.453E-04 0.398E-04 -.374E-05
0.297E+02 -.261E+02 0.437E+00 -.338E+02 0.241E+02 -.307E+00 0.430E+01 0.263E+01 -.202E+00 -.780E-06 -.219E-05 0.214E-04
-----------------------------------------------------------------------------------------------
0.209E+01 -.113E+02 -.138E+02 -.355E-13 0.568E-13 -.425E-13 -.211E+01 0.112E+02 0.138E+02 -.634E-03 0.242E-04 -.105E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72031 2.32748 4.83447 0.294027 -0.247355 0.018648
5.72670 4.75208 4.39118 0.221832 -0.418942 -0.084628
3.06274 3.53305 6.64638 0.178045 -0.198821 -0.011697
3.31844 5.70564 5.10736 0.724381 0.030927 -0.439487
3.32976 2.21525 5.68137 -0.508178 0.156708 0.270440
6.08835 3.17389 4.51046 -0.312460 0.142488 -0.047659
2.83780 5.15721 6.59318 -0.095442 -0.078620 0.104634
4.84586 6.10656 4.46087 -0.166846 0.116673 0.352888
3.33959 1.05482 6.61880 0.120469 0.009851 -0.165397
2.23248 2.13247 4.67649 -0.000245 -0.082574 0.042719
6.61151 2.78680 3.19016 0.139160 -0.318411 -0.131766
7.05206 3.03995 5.61743 0.213728 -0.200847 0.151770
1.38982 5.38842 6.97018 0.382524 0.118864 -0.458938
3.72159 5.87495 7.53977 0.080065 -0.093312 0.319004
3.95859 8.14419 5.08518 -0.293066 0.426208 0.031590
4.72322 6.60384 3.07080 -0.401498 0.105032 0.025194
5.82377 6.99524 5.21094 -0.732428 -0.069004 0.093232
3.31826 7.73335 5.10559 0.155932 0.601135 -0.070545
-----------------------------------------------------------------------------------
total drift: -0.017946 -0.034064 -0.005579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6639203065 eV
energy without entropy= -90.6825193733 energy(sigma->0) = -90.67012000
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.982 0.005 4.221
2 1.234 3.002 0.005 4.240
3 1.237 2.970 0.005 4.212
4 1.241 2.943 0.006 4.190
5 0.671 0.953 0.306 1.931
6 0.675 0.971 0.319 1.965
7 0.672 0.954 0.301 1.928
8 0.671 0.932 0.295 1.898
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.148 0.001 0.000 0.149
14 0.154 0.001 0.000 0.154
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.180
User time (sec): 159.336
System time (sec): 0.844
Elapsed time (sec): 160.340
Maximum memory used (kb): 887776.
Average memory used (kb): N/A
Minor page faults: 181561
Major page faults: 0
Voluntary context switches: 2789