iterations/neb0_image07_iter253_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 08:18:54
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 0.477 0.217 0.501- 5 1.64 6 1.64
2 0.586 0.454 0.429- 8 1.64 6 1.64
3 0.314 0.352 0.668- 5 1.64 7 1.65
4 0.351 0.561 0.501- 8 1.64 7 1.65
5 0.336 0.212 0.585- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.614 0.295 0.455- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.291 0.514 0.647- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.496 0.591 0.431- 16 1.49 17 1.50 2 1.64 4 1.64
9 0.342 0.103 0.684- 5 1.48
10 0.226 0.192 0.486- 5 1.49
11 0.661 0.234 0.327- 6 1.49
12 0.717 0.283 0.562- 6 1.49
13 0.146 0.544 0.646- 7 1.48
14 0.364 0.581 0.757- 7 1.49
15 0.338 0.929 0.502- 18 0.75
16 0.471 0.635 0.291- 8 1.49
17 0.569 0.696 0.510- 8 1.50
18 0.310 0.879 0.549- 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)
0.476954510 0.216947150 0.501072070
0.586259760 0.454160820 0.429091670
0.313558760 0.351989770 0.667863330
0.350532880 0.561304750 0.500840380
0.336003400 0.212308130 0.584604910
0.614285180 0.294559950 0.455062160
0.291203510 0.513654260 0.647017810
0.496423490 0.590973130 0.430871330
0.342119580 0.102584300 0.684268570
0.226222160 0.192040980 0.485747100
0.660886480 0.234112990 0.327429540
0.717179930 0.283242950 0.562334790
0.146388020 0.544433700 0.645700340
0.364213200 0.581033450 0.757417430
0.338258920 0.929370170 0.501899660
0.470631400 0.635289280 0.291045030
0.569206120 0.695541390 0.509553690
0.309758520 0.878970650 0.549237880
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)
0.47695451 0.21694715 0.50107207
0.58625976 0.45416082 0.42909167
0.31355876 0.35198977 0.66786333
0.35053288 0.56130475 0.50084038
0.33600340 0.21230813 0.58460491
0.61428518 0.29455995 0.45506216
0.29120351 0.51365426 0.64701781
0.49642349 0.59097313 0.43087133
0.34211958 0.10258430 0.68426857
0.22622216 0.19204098 0.48574710
0.66088648 0.23411299 0.32742954
0.71717993 0.28324295 0.56233479
0.14638802 0.54443370 0.64570034
0.36421320 0.58103345 0.75741743
0.33825892 0.92937017 0.50189966
0.47063140 0.63528928 0.29104503
0.56920612 0.69554139 0.50955369
0.30975852 0.87897065 0.54923788
position of ions in cartesian coordinates (Angst):
4.76954510 2.16947150 5.01072070
5.86259760 4.54160820 4.29091670
3.13558760 3.51989770 6.67863330
3.50532880 5.61304750 5.00840380
3.36003400 2.12308130 5.84604910
6.14285180 2.94559950 4.55062160
2.91203510 5.13654260 6.47017810
4.96423490 5.90973130 4.30871330
3.42119580 1.02584300 6.84268570
2.26222160 1.92040980 4.85747100
6.60886480 2.34112990 3.27429540
7.17179930 2.83242950 5.62334790
1.46388020 5.44433700 6.45700340
3.64213200 5.81033450 7.57417430
3.38258920 9.29370170 5.01899660
4.70631400 6.35289280 2.91045030
5.69206120 6.95541390 5.09553690
3.09758520 8.78970650 5.49237880
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4062 (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) : 0.3719049E+03 (-0.1432563E+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 = 1096.80500681
-Hartree energ DENC = -2887.46420358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16197601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00450348
eigenvalues EBANDS = -270.32722122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.90487949 eV
energy without entropy = 371.90037601 energy(sigma->0) = 371.90337833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3680946E+03 (-0.3563741E+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 = 1096.80500681
-Hartree energ DENC = -2887.46420358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16197601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00915234
eigenvalues EBANDS = -638.42646574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81028383 eV
energy without entropy = 3.80113149 energy(sigma->0) = 3.80723305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004891E+03 (-0.1001646E+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 = 1096.80500681
-Hartree energ DENC = -2887.46420358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16197601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438813
eigenvalues EBANDS = -738.92083327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67884791 eV
energy without entropy = -96.69323604 energy(sigma->0) = -96.68364395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4514257E+01 (-0.4502694E+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 = 1096.80500681
-Hartree energ DENC = -2887.46420358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16197601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01613663
eigenvalues EBANDS = -743.43683908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19310522 eV
energy without entropy = -101.20924185 energy(sigma->0) = -101.19848409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8864041E-01 (-0.8858995E-01)
number of electron 50.0000071 magnetization
augmentation part 2.7021078 magnetization
Broyden mixing:
rms(total) = 0.22744E+01 rms(broyden)= 0.22735E+01
rms(prec ) = 0.27767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -2887.46420358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16197601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01589702
eigenvalues EBANDS = -743.52523987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28174563 eV
energy without entropy = -101.29764264 energy(sigma->0) = -101.28704463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8665964E+01 (-0.3093294E+01)
number of electron 50.0000060 magnetization
augmentation part 2.1333981 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
1.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -2989.47879438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98899674
PAW double counting = 3162.58252121 -3100.97759888
entropy T*S EENTRO = 0.01738038
eigenvalues EBANDS = -638.18844515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61578206 eV
energy without entropy = -92.63316245 energy(sigma->0) = -92.62157553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8574890E+00 (-0.1721555E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0471774 magnetization
Broyden mixing:
rms(total) = 0.48046E+00 rms(broyden)= 0.48039E+00
rms(prec ) = 0.58401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
1.1135 1.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3016.08429281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16628264
PAW double counting = 4885.28603399 -4823.80947023
entropy T*S EENTRO = 0.01564749
eigenvalues EBANDS = -612.77265220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75829310 eV
energy without entropy = -91.77394060 energy(sigma->0) = -91.76350894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3752975E+00 (-0.5357910E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0662708 magnetization
Broyden mixing:
rms(total) = 0.16274E+00 rms(broyden)= 0.16273E+00
rms(prec ) = 0.22188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.1965 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3031.71793159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46234253
PAW double counting = 5660.88349389 -5599.41947061
entropy T*S EENTRO = 0.01408546
eigenvalues EBANDS = -598.04567334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38299565 eV
energy without entropy = -91.39708111 energy(sigma->0) = -91.38769080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8264302E-01 (-0.1306327E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0681977 magnetization
Broyden mixing:
rms(total) = 0.42111E-01 rms(broyden)= 0.42091E-01
rms(prec ) = 0.85268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
2.4490 1.0961 1.0961 1.6985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3047.50118593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46348178
PAW double counting = 5964.68197900 -5903.27216158
entropy T*S EENTRO = 0.01388543
eigenvalues EBANDS = -583.12650935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30035263 eV
energy without entropy = -91.31423806 energy(sigma->0) = -91.30498111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.9044471E-02 (-0.4351741E-02)
number of electron 50.0000059 magnetization
augmentation part 2.0578238 magnetization
Broyden mixing:
rms(total) = 0.29768E-01 rms(broyden)= 0.29756E-01
rms(prec ) = 0.52854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6592
2.5011 2.5011 0.9588 1.1675 1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3057.45555929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85063452
PAW double counting = 5977.09305351 -5915.69717587
entropy T*S EENTRO = 0.01433402
eigenvalues EBANDS = -573.53675305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29130816 eV
energy without entropy = -91.30564218 energy(sigma->0) = -91.29608617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4625400E-02 (-0.1361213E-02)
number of electron 50.0000059 magnetization
augmentation part 2.0654478 magnetization
Broyden mixing:
rms(total) = 0.15323E-01 rms(broyden)= 0.15313E-01
rms(prec ) = 0.30363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
2.7915 1.9270 1.9270 0.9575 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3058.76318472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75550111
PAW double counting = 5893.41860083 -5831.97431212
entropy T*S EENTRO = 0.01444103
eigenvalues EBANDS = -572.18713769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29593356 eV
energy without entropy = -91.31037459 energy(sigma->0) = -91.30074724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2923908E-02 (-0.2861728E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0646399 magnetization
Broyden mixing:
rms(total) = 0.94291E-02 rms(broyden)= 0.94283E-02
rms(prec ) = 0.18296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8011
3.7083 2.5228 2.1063 1.1531 1.1531 0.9579 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3061.80910059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86565261
PAW double counting = 5918.48279411 -5857.03978235
entropy T*S EENTRO = 0.01436068
eigenvalues EBANDS = -569.25293993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29885747 eV
energy without entropy = -91.31321815 energy(sigma->0) = -91.30364436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3650910E-02 (-0.1542465E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0629190 magnetization
Broyden mixing:
rms(total) = 0.49872E-02 rms(broyden)= 0.49848E-02
rms(prec ) = 0.93349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7670
3.7816 2.3067 2.3067 0.9448 1.2017 1.2017 1.1963 1.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3063.48243841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87766795
PAW double counting = 5914.22155742 -5852.77634802
entropy T*S EENTRO = 0.01441152
eigenvalues EBANDS = -567.59751685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30250838 eV
energy without entropy = -91.31691990 energy(sigma->0) = -91.30731222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.3768530E-02 (-0.1130352E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0643340 magnetization
Broyden mixing:
rms(total) = 0.51647E-02 rms(broyden)= 0.51621E-02
rms(prec ) = 0.75452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8866
5.3064 2.5171 2.4422 1.5265 1.1094 1.1094 0.9047 1.0316 1.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3063.82988394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87031256
PAW double counting = 5917.01774553 -5855.57274292
entropy T*S EENTRO = 0.01462674
eigenvalues EBANDS = -567.24649289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30627691 eV
energy without entropy = -91.32090365 energy(sigma->0) = -91.31115249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1057882E-02 (-0.3829614E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0629349 magnetization
Broyden mixing:
rms(total) = 0.35960E-02 rms(broyden)= 0.35945E-02
rms(prec ) = 0.51612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8527
5.8096 2.7279 2.1710 1.9546 1.1348 1.1348 0.9381 0.9381 0.8591 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3064.18788373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88175254
PAW double counting = 5922.27695263 -5860.83577357
entropy T*S EENTRO = 0.01458455
eigenvalues EBANDS = -566.89712521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30733479 eV
energy without entropy = -91.32191934 energy(sigma->0) = -91.31219631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.7422908E-03 (-0.1797168E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0629025 magnetization
Broyden mixing:
rms(total) = 0.13665E-02 rms(broyden)= 0.13646E-02
rms(prec ) = 0.25001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9887
6.7809 3.1657 2.5402 1.9339 1.2683 1.1768 1.1768 0.9572 0.9572 0.9595
0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3064.12925356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87432573
PAW double counting = 5919.14355927 -5857.70091013
entropy T*S EENTRO = 0.01452614
eigenvalues EBANDS = -566.95048254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30807708 eV
energy without entropy = -91.32260322 energy(sigma->0) = -91.31291913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.9729892E-03 (-0.1476535E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0631717 magnetization
Broyden mixing:
rms(total) = 0.16434E-02 rms(broyden)= 0.16427E-02
rms(prec ) = 0.21733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9892
7.0991 3.4045 2.5913 2.0853 1.6403 0.9834 0.9834 1.1489 1.1489 0.9452
0.9452 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3064.10187207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87185831
PAW double counting = 5918.15746710 -5856.71376290
entropy T*S EENTRO = 0.01448727
eigenvalues EBANDS = -566.97738579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30905007 eV
energy without entropy = -91.32353734 energy(sigma->0) = -91.31387916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2413905E-03 (-0.2751093E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0630659 magnetization
Broyden mixing:
rms(total) = 0.73517E-03 rms(broyden)= 0.73497E-03
rms(prec ) = 0.95404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
7.1202 3.6728 2.5031 2.5031 1.7104 1.0337 1.0337 1.1288 1.1288 1.0646
1.0646 0.9297 0.7826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3064.07934547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87058852
PAW double counting = 5917.35849012 -5855.91478889
entropy T*S EENTRO = 0.01452303
eigenvalues EBANDS = -566.99891677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30929146 eV
energy without entropy = -91.32381449 energy(sigma->0) = -91.31413247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1141091E-03 (-0.2664829E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0631037 magnetization
Broyden mixing:
rms(total) = 0.53001E-03 rms(broyden)= 0.52924E-03
rms(prec ) = 0.68612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9931
7.4889 4.2758 2.5354 2.5354 1.8632 1.0448 1.0448 1.1509 1.1509 1.1143
0.9707 0.9707 0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3064.05097224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86900935
PAW double counting = 5916.70323733 -5855.25922462
entropy T*S EENTRO = 0.01453523
eigenvalues EBANDS = -567.02614864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30940557 eV
energy without entropy = -91.32394080 energy(sigma->0) = -91.31425065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3545414E-04 (-0.2862417E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0630489 magnetization
Broyden mixing:
rms(total) = 0.26842E-03 rms(broyden)= 0.26836E-03
rms(prec ) = 0.36212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9935
7.6979 4.5600 2.6796 2.5676 1.9151 1.0621 1.0621 1.2691 1.1645 1.1645
1.0029 1.0029 0.9755 0.9755 0.8032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3064.06179620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87000273
PAW double counting = 5917.28539103 -5855.84163160
entropy T*S EENTRO = 0.01452645
eigenvalues EBANDS = -567.01609143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30944102 eV
energy without entropy = -91.32396747 energy(sigma->0) = -91.31428317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2277199E-04 (-0.3400972E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0630085 magnetization
Broyden mixing:
rms(total) = 0.10436E-03 rms(broyden)= 0.10402E-03
rms(prec ) = 0.15229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
7.9243 4.8074 2.8260 2.6133 1.9454 1.9454 1.0669 1.0669 1.1395 1.1395
1.0679 1.0679 0.9366 0.9366 0.8676 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3064.06616613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87037499
PAW double counting = 5917.46454198 -5856.02091486
entropy T*S EENTRO = 0.01452097
eigenvalues EBANDS = -567.01197876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30946380 eV
energy without entropy = -91.32398477 energy(sigma->0) = -91.31430412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1029229E-04 (-0.1113679E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0630121 magnetization
Broyden mixing:
rms(total) = 0.71053E-04 rms(broyden)= 0.71018E-04
rms(prec ) = 0.96669E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0227
8.0094 5.0074 3.0832 2.6360 2.3216 1.8521 1.0760 1.0760 1.1612 1.1612
1.0379 1.0379 1.1004 1.1004 0.9548 0.9548 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3064.06616118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87039437
PAW double counting = 5917.60356274 -5856.16005502
entropy T*S EENTRO = 0.01452156
eigenvalues EBANDS = -567.01189456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30947409 eV
energy without entropy = -91.32399564 energy(sigma->0) = -91.31431461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1939541E-05 (-0.2846905E-07)
number of electron 50.0000059 magnetization
augmentation part 2.0630121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.80500681
-Hartree energ DENC = -3064.06669340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87041779
PAW double counting = 5917.62100970 -5856.17752992
entropy T*S EENTRO = 0.01452179
eigenvalues EBANDS = -567.01136000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30947603 eV
energy without entropy = -91.32399782 energy(sigma->0) = -91.31431662
--------------------------------------------------------------------------------------------------------
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 -79.7060 2 -79.7222 3 -79.6959 4 -79.7347 5 -93.0971
6 -93.1661 7 -93.1528 8 -93.1493 9 -39.6223 10 -39.6320
11 -39.6592 12 -39.6437 13 -39.7541 14 -39.7608 15 -40.5721
16 -39.6752 17 -39.6294 18 -40.5598
E-fermi : -5.7007 XC(G=0): -2.5826 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3421 2.00000
2 -23.8082 2.00000
3 -23.7916 2.00000
4 -23.2439 2.00000
5 -14.2929 2.00000
6 -13.0983 2.00000
7 -13.0277 2.00000
8 -11.0734 2.00000
9 -10.3310 2.00000
10 -9.6234 2.00000
11 -9.3607 2.00000
12 -9.2912 2.00000
13 -9.2027 2.00000
14 -9.0112 2.00000
15 -8.7272 2.00000
16 -8.6427 2.00000
17 -8.1421 2.00000
18 -7.5748 2.00000
19 -7.5429 2.00000
20 -7.2388 2.00000
21 -7.0447 2.00000
22 -6.8432 2.00000
23 -6.2323 2.00111
24 -6.1434 2.00755
25 -5.8616 1.98240
26 0.1693 0.00000
27 0.3649 0.00000
28 0.5361 0.00000
29 0.6114 0.00000
30 0.7684 0.00000
31 1.2051 0.00000
32 1.3696 0.00000
33 1.5067 0.00000
34 1.5710 0.00000
35 1.8145 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3426 2.00000
2 -23.8086 2.00000
3 -23.7921 2.00000
4 -23.2444 2.00000
5 -14.2931 2.00000
6 -13.0986 2.00000
7 -13.0282 2.00000
8 -11.0739 2.00000
9 -10.3295 2.00000
10 -9.6248 2.00000
11 -9.3610 2.00000
12 -9.2917 2.00000
13 -9.2050 2.00000
14 -9.0114 2.00000
15 -8.7262 2.00000
16 -8.6439 2.00000
17 -8.1424 2.00000
18 -7.5761 2.00000
19 -7.5442 2.00000
20 -7.2392 2.00000
21 -7.0457 2.00000
22 -6.8442 2.00000
23 -6.2315 2.00113
24 -6.1428 2.00764
25 -5.8672 1.99577
26 0.3080 0.00000
27 0.3357 0.00000
28 0.5166 0.00000
29 0.7360 0.00000
30 0.7924 0.00000
31 0.9291 0.00000
32 1.3431 0.00000
33 1.4633 0.00000
34 1.5371 0.00000
35 1.7764 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3426 2.00000
2 -23.8087 2.00000
3 -23.7920 2.00000
4 -23.2444 2.00000
5 -14.2926 2.00000
6 -13.0996 2.00000
7 -13.0294 2.00000
8 -11.0727 2.00000
9 -10.2617 2.00000
10 -9.7184 2.00000
11 -9.4893 2.00000
12 -9.2794 2.00000
13 -9.1878 2.00000
14 -8.8577 2.00000
15 -8.7263 2.00000
16 -8.6472 2.00000
17 -8.1549 2.00000
18 -7.5751 2.00000
19 -7.5436 2.00000
20 -7.2347 2.00000
21 -7.0506 2.00000
22 -6.8606 2.00000
23 -6.2305 2.00116
24 -6.1438 2.00749
25 -5.8626 1.98490
26 0.2485 0.00000
27 0.3295 0.00000
28 0.5069 0.00000
29 0.6225 0.00000
30 0.9632 0.00000
31 0.9842 0.00000
32 1.3810 0.00000
33 1.5882 0.00000
34 1.6736 0.00000
35 1.8171 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3425 2.00000
2 -23.8087 2.00000
3 -23.7921 2.00000
4 -23.2443 2.00000
5 -14.2931 2.00000
6 -13.0986 2.00000
7 -13.0280 2.00000
8 -11.0739 2.00000
9 -10.3309 2.00000
10 -9.6241 2.00000
11 -9.3613 2.00000
12 -9.2918 2.00000
13 -9.2031 2.00000
14 -9.0122 2.00000
15 -8.7280 2.00000
16 -8.6426 2.00000
17 -8.1430 2.00000
18 -7.5753 2.00000
19 -7.5438 2.00000
20 -7.2391 2.00000
21 -7.0442 2.00000
22 -6.8441 2.00000
23 -6.2347 2.00105
24 -6.1433 2.00756
25 -5.8634 1.98697
26 0.2402 0.00000
27 0.4959 0.00000
28 0.5129 0.00000
29 0.7089 0.00000
30 0.7293 0.00000
31 0.7906 0.00000
32 1.3548 0.00000
33 1.4825 0.00000
34 1.6855 0.00000
35 1.7925 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3424 2.00000
2 -23.8087 2.00000
3 -23.7921 2.00000
4 -23.2444 2.00000
5 -14.2926 2.00000
6 -13.0996 2.00000
7 -13.0295 2.00000
8 -11.0728 2.00000
9 -10.2598 2.00000
10 -9.7186 2.00000
11 -9.4898 2.00000
12 -9.2805 2.00000
13 -9.1891 2.00000
14 -8.8568 2.00000
15 -8.7251 2.00000
16 -8.6478 2.00000
17 -8.1546 2.00000
18 -7.5753 2.00000
19 -7.5438 2.00000
20 -7.2345 2.00000
21 -7.0511 2.00000
22 -6.8607 2.00000
23 -6.2292 2.00120
24 -6.1425 2.00768
25 -5.8673 1.99600
26 0.3517 0.00000
27 0.3740 0.00000
28 0.5188 0.00000
29 0.6105 0.00000
30 0.9440 0.00000
31 1.0349 0.00000
32 1.3777 0.00000
33 1.4155 0.00000
34 1.5507 0.00000
35 1.6783 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3426 2.00000
2 -23.8087 2.00000
3 -23.7920 2.00000
4 -23.2443 2.00000
5 -14.2925 2.00000
6 -13.0996 2.00000
7 -13.0294 2.00000
8 -11.0728 2.00000
9 -10.2614 2.00000
10 -9.7184 2.00000
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13 -9.1880 2.00000
14 -8.8576 2.00000
15 -8.7265 2.00000
16 -8.6466 2.00000
17 -8.1553 2.00000
18 -7.5750 2.00000
19 -7.5434 2.00000
20 -7.2343 2.00000
21 -7.0496 2.00000
22 -6.8607 2.00000
23 -6.2321 2.00112
24 -6.1430 2.00761
25 -5.8636 1.98752
26 0.2546 0.00000
27 0.3546 0.00000
28 0.5737 0.00000
29 0.6975 0.00000
30 0.9408 0.00000
31 1.0670 0.00000
32 1.2827 0.00000
33 1.4847 0.00000
34 1.4880 0.00000
35 1.7529 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3426 2.00000
2 -23.8087 2.00000
3 -23.7920 2.00000
4 -23.2442 2.00000
5 -14.2932 2.00000
6 -13.0986 2.00000
7 -13.0282 2.00000
8 -11.0739 2.00000
9 -10.3292 2.00000
10 -9.6249 2.00000
11 -9.3611 2.00000
12 -9.2918 2.00000
13 -9.2047 2.00000
14 -9.0119 2.00000
15 -8.7262 2.00000
16 -8.6433 2.00000
17 -8.1429 2.00000
18 -7.5760 2.00000
19 -7.5439 2.00000
20 -7.2388 2.00000
21 -7.0447 2.00000
22 -6.8440 2.00000
23 -6.2333 2.00108
24 -6.1420 2.00776
25 -5.8684 1.99854
26 0.2869 0.00000
27 0.4132 0.00000
28 0.5349 0.00000
29 0.7641 0.00000
30 0.9010 0.00000
31 0.9550 0.00000
32 1.1374 0.00000
33 1.4561 0.00000
34 1.6287 0.00000
35 1.6995 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3422 2.00000
2 -23.8083 2.00000
3 -23.7916 2.00000
4 -23.2440 2.00000
5 -14.2924 2.00000
6 -13.0993 2.00000
7 -13.0293 2.00000
8 -11.0723 2.00000
9 -10.2593 2.00000
10 -9.7182 2.00000
11 -9.4897 2.00000
12 -9.2801 2.00000
13 -9.1890 2.00000
14 -8.8565 2.00000
15 -8.7247 2.00000
16 -8.6469 2.00000
17 -8.1547 2.00000
18 -7.5751 2.00000
19 -7.5430 2.00000
20 -7.2332 2.00000
21 -7.0497 2.00000
22 -6.8598 2.00000
23 -6.2302 2.00117
24 -6.1413 2.00786
25 -5.8680 1.99773
26 0.3059 0.00000
27 0.4059 0.00000
28 0.5408 0.00000
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30 1.0759 0.00000
31 1.2033 0.00000
32 1.3437 0.00000
33 1.4525 0.00000
34 1.5323 0.00000
35 1.6930 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
13.684 -16.767 -0.034 -0.019 0.002 0.043 0.023 -0.002
-16.767 20.575 0.044 0.024 -0.002 -0.055 -0.030 0.003
-0.034 0.044 -10.247 0.013 -0.038 12.657 -0.017 0.051
-0.019 0.024 0.013 -10.251 0.062 -0.017 12.663 -0.083
0.002 -0.002 -0.038 0.062 -10.355 0.051 -0.083 12.801
0.043 -0.055 12.657 -0.017 0.051 -15.554 0.023 -0.069
0.023 -0.030 -0.017 12.663 -0.083 0.023 -15.562 0.112
-0.002 0.003 0.051 -0.083 12.801 -0.069 0.112 -15.748
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.122 0.063 -0.009 0.049 0.026 -0.004
0.579 0.140 0.112 0.059 -0.006 0.022 0.012 -0.001
0.122 0.112 2.258 -0.028 0.075 0.274 -0.018 0.052
0.063 0.059 -0.028 2.292 -0.122 -0.018 0.284 -0.085
-0.009 -0.006 0.075 -0.122 2.484 0.052 -0.085 0.423
0.049 0.022 0.274 -0.018 0.052 0.037 -0.005 0.015
0.026 0.012 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.004 -0.001 0.052 -0.085 0.423 0.015 -0.024 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 294.57819 1220.02580 -417.80106 -99.03442 -151.26502 -676.48565
Hartree 956.30778 1675.23795 432.51716 -69.51405 -95.58291 -440.24124
E(xc) -204.56187 -204.04115 -204.91823 -0.01507 -0.18527 -0.59248
Local -1826.79000 -3454.26820 -605.64319 167.78718 239.07341 1093.66505
n-local 14.87502 14.15194 15.36923 -0.18607 0.43718 0.91094
augment 7.51706 7.00677 7.99995 0.05688 0.18958 0.69104
Kinetic 747.93722 731.98984 761.90206 0.65453 7.58196 21.49367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6035593 -2.3639895 -3.0410273 -0.2510235 0.2489284 -0.5586879
in kB -4.1713637 -3.7875303 -4.8722650 -0.4021842 0.3988274 -0.8951171
external PRESSURE = -4.2770530 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.180E+03 0.531E+02 0.438E+02 -.195E+03 -.608E+02 -.620E+00 0.141E+02 0.752E+01 0.358E-04 -.164E-03 -.111E-03
-.174E+03 -.583E+02 0.973E+02 0.187E+03 0.624E+02 -.103E+03 -.122E+02 -.413E+01 0.545E+01 0.552E-04 0.895E-05 -.105E-03
0.945E+02 0.464E+02 -.196E+03 -.942E+02 -.506E+02 0.216E+03 -.360E+00 0.433E+01 -.204E+02 -.145E-03 0.153E-04 0.153E-04
0.129E+03 -.133E+03 0.793E+02 -.146E+03 0.137E+03 -.940E+02 0.169E+02 -.335E+01 0.148E+02 0.148E-04 0.138E-03 -.110E-04
0.106E+03 0.144E+03 -.250E+02 -.109E+03 -.147E+03 0.253E+02 0.220E+01 0.241E+01 -.251E+00 0.629E-04 -.775E-04 -.510E-04
-.166E+03 0.847E+02 0.405E+02 0.169E+03 -.862E+02 -.409E+02 -.327E+01 0.150E+01 0.362E+00 -.113E-03 0.107E-03 -.269E-04
0.103E+03 -.104E+03 -.126E+03 -.104E+03 0.106E+03 0.128E+03 0.121E+01 -.208E+01 -.197E+01 0.120E-04 0.854E-04 0.185E-04
-.600E+02 -.157E+03 0.848E+02 0.606E+02 0.160E+03 -.856E+02 -.492E+00 -.276E+01 0.773E+00 0.263E-04 -.100E-03 -.149E-04
0.696E+01 0.386E+02 -.353E+02 -.682E+01 -.409E+02 0.374E+02 -.134E+00 0.239E+01 -.216E+01 -.528E-05 -.267E-04 -.156E-05
0.433E+02 0.199E+02 0.276E+02 -.456E+02 -.204E+02 -.296E+02 0.231E+01 0.435E+00 0.210E+01 0.128E-04 -.559E-05 0.954E-05
-.275E+02 0.244E+02 0.419E+02 0.285E+02 -.257E+02 -.446E+02 -.100E+01 0.129E+01 0.275E+01 -.950E-05 0.254E-05 -.587E-05
-.444E+02 0.117E+02 -.277E+02 0.465E+02 -.120E+02 0.299E+02 -.219E+01 0.231E+00 -.227E+01 -.904E-05 0.101E-04 -.580E-05
0.502E+02 -.176E+02 -.114E+02 -.535E+02 0.182E+02 0.114E+02 0.316E+01 -.668E+00 0.463E-01 0.183E-04 -.243E-05 0.184E-04
-.102E+02 -.283E+02 -.467E+02 0.118E+02 0.298E+02 0.491E+02 -.157E+01 -.143E+01 -.239E+01 -.643E-05 0.194E-04 0.180E-04
-.105E+00 -.642E+01 0.170E+02 0.209E+01 0.982E+01 -.204E+02 -.194E+01 -.341E+01 0.323E+01 0.450E-05 -.279E-04 0.334E-04
0.204E+01 -.250E+02 0.489E+02 -.258E+01 0.259E+02 -.519E+02 0.556E+00 -.949E+00 0.299E+01 0.846E-05 0.727E-05 -.416E-05
-.298E+02 -.401E+02 -.145E+02 0.313E+02 0.422E+02 0.160E+02 -.151E+01 -.219E+01 -.163E+01 -.318E-04 0.800E-06 -.174E-04
0.168E+02 0.105E+02 -.140E+02 -.187E+02 -.140E+02 0.173E+02 0.194E+01 0.343E+01 -.323E+01 0.386E-04 0.314E-04 -.159E-04
-----------------------------------------------------------------------------------------------
-.309E+01 -.916E+01 -.576E+01 0.142E-13 0.266E-13 0.213E-13 0.306E+01 0.915E+01 0.575E+01 -.310E-04 0.210E-04 -.257E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76955 2.16947 5.01072 0.201367 -0.009846 -0.089274
5.86260 4.54161 4.29092 0.096867 -0.032265 -0.020609
3.13559 3.51990 6.67863 -0.079959 0.124573 0.033728
3.50533 5.61305 5.00840 -0.058641 0.068039 0.095420
3.36003 2.12308 5.84605 -0.029715 -0.079962 0.047190
6.14285 2.94560 4.55062 -0.050275 0.035471 -0.018493
2.91204 5.13654 6.47018 -0.014771 -0.118214 -0.065868
4.96423 5.90973 4.30871 0.088317 0.143791 -0.064228
3.42120 1.02584 6.84269 0.005213 0.052817 0.024209
2.26222 1.92041 4.85747 0.002137 0.004745 0.041030
6.60886 2.34113 3.27430 -0.018882 -0.018203 0.030692
7.17180 2.83243 5.62335 -0.040940 -0.026178 -0.012134
1.46388 5.44434 6.45700 -0.086919 0.026098 0.050613
3.64213 5.81033 7.57417 0.003786 0.083294 0.035220
3.38259 9.29370 5.01900 0.038400 -0.013178 -0.108698
4.70631 6.35289 2.91045 0.016993 -0.032520 0.063673
5.69206 6.95541 5.09554 -0.034429 -0.120856 -0.069217
3.09759 8.78971 5.49238 -0.038549 -0.087608 0.026746
-----------------------------------------------------------------------------------
total drift: -0.025172 -0.010219 -0.009694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3094760275 eV
energy without entropy= -91.3239978194 energy(sigma->0) = -91.31431662
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.218
2 1.233 2.984 0.004 4.221
3 1.238 2.972 0.005 4.215
4 1.240 2.966 0.006 4.212
5 0.674 0.958 0.309 1.941
6 0.670 0.952 0.308 1.929
7 0.675 0.961 0.304 1.940
8 0.672 0.956 0.307 1.935
9 0.153 0.001 0.000 0.153
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 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.15
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): 160.350
User time (sec): 159.398
System time (sec): 0.952
Elapsed time (sec): 160.557
Maximum memory used (kb): 889464.
Average memory used (kb): N/A
Minor page faults: 131565
Major page faults: 0
Voluntary context switches: 4869