./iterations/neb0_image01_iter63_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 2024.09.29 23:25:01
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 0.468 0.240 0.472- 5 1.64 6 1.64
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.333 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.644 0.619- 18 0.98 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.515 0.722- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.642- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.683 0.356 0.551- 6 1.49
13 0.120 0.491 0.746- 7 1.49
14 0.341 0.545 0.847- 7 1.49
15 0.387 0.670 0.346- 8 1.49
16 0.619 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.348 0.702 0.620- 4 0.98
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)
0.467859210 0.240408670 0.472454100
0.551614250 0.475125960 0.368097680
0.332736260 0.379759680 0.658534230
0.269033230 0.643606630 0.619285390
0.328431560 0.248790580 0.559134100
0.598446660 0.331271980 0.430756600
0.264624540 0.515351560 0.722353980
0.529815430 0.637945510 0.374387720
0.319402650 0.125474020 0.641981730
0.213091340 0.260142590 0.465346090
0.671098500 0.256886840 0.324827200
0.682592760 0.356058790 0.551454740
0.120010840 0.490524350 0.746015000
0.340990530 0.545421480 0.846747970
0.387384550 0.670003030 0.345552750
0.618792910 0.702741480 0.274039320
0.566169090 0.690833520 0.510165610
0.347991840 0.702171280 0.619923780
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)
0.46785921 0.24040867 0.47245410
0.55161425 0.47512596 0.36809768
0.33273626 0.37975968 0.65853423
0.26903323 0.64360663 0.61928539
0.32843156 0.24879058 0.55913410
0.59844666 0.33127198 0.43075660
0.26462454 0.51535156 0.72235398
0.52981543 0.63794551 0.37438772
0.31940265 0.12547402 0.64198173
0.21309134 0.26014259 0.46534609
0.67109850 0.25688684 0.32482720
0.68259276 0.35605879 0.55145474
0.12001084 0.49052435 0.74601500
0.34099053 0.54542148 0.84674797
0.38738455 0.67000303 0.34555275
0.61879291 0.70274148 0.27403932
0.56616909 0.69083352 0.51016561
0.34799184 0.70217128 0.61992378
position of ions in cartesian coordinates (Angst):
4.67859210 2.40408670 4.72454100
5.51614250 4.75125960 3.68097680
3.32736260 3.79759680 6.58534230
2.69033230 6.43606630 6.19285390
3.28431560 2.48790580 5.59134100
5.98446660 3.31271980 4.30756600
2.64624540 5.15351560 7.22353980
5.29815430 6.37945510 3.74387720
3.19402650 1.25474020 6.41981730
2.13091340 2.60142590 4.65346090
6.71098500 2.56886840 3.24827200
6.82592760 3.56058790 5.51454740
1.20010840 4.90524350 7.46015000
3.40990530 5.45421480 8.46747970
3.87384550 6.70003030 3.45552750
6.18792910 7.02741480 2.74039320
5.66169090 6.90833520 5.10165610
3.47991840 7.02171280 6.19923780
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4066 (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 : 624
total energy-change (2. order) : 0.3663938E+03 (-0.1429505E+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 = 875.86415106
-Hartree energ DENC = -2670.88556229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85659186
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00581395
eigenvalues EBANDS = -271.16042269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.39376198 eV
energy without entropy = 366.39957593 energy(sigma->0) = 366.39569996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629758E+03 (-0.3495342E+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 = 875.86415106
-Hartree energ DENC = -2670.88556229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85659186
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00226450
eigenvalues EBANDS = -634.14430067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41796245 eV
energy without entropy = 3.41569795 energy(sigma->0) = 3.41720761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9916807E+02 (-0.9882741E+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 = 875.86415106
-Hartree energ DENC = -2670.88556229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85659186
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02034653
eigenvalues EBANDS = -733.33045432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75010917 eV
energy without entropy = -95.77045570 energy(sigma->0) = -95.75689135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4419500E+01 (-0.4410299E+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 = 875.86415106
-Hartree energ DENC = -2670.88556229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85659186
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02621668
eigenvalues EBANDS = -737.75582421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16960891 eV
energy without entropy = -100.19582559 energy(sigma->0) = -100.17834781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8785970E-01 (-0.8780762E-01)
number of electron 50.0000125 magnetization
augmentation part 2.6684256 magnetization
Broyden mixing:
rms(total) = 0.22200E+01 rms(broyden)= 0.22190E+01
rms(prec ) = 0.27296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2670.88556229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85659186
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02578910
eigenvalues EBANDS = -737.84325632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25746861 eV
energy without entropy = -100.28325770 energy(sigma->0) = -100.26606497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8586998E+01 (-0.3111828E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1047724 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2773.67039521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60124874
PAW double counting = 3104.42324639 -3042.83226171
entropy T*S EENTRO = 0.01811629
eigenvalues EBANDS = -631.70972693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67047018 eV
energy without entropy = -91.68858647 energy(sigma->0) = -91.67650895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8120586E+00 (-0.1812014E+00)
number of electron 50.0000105 magnetization
augmentation part 2.0195922 magnetization
Broyden mixing:
rms(total) = 0.48392E+00 rms(broyden)= 0.48385E+00
rms(prec ) = 0.59016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.1348 1.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2799.59620893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67091838
PAW double counting = 4722.65689441 -4661.17261792
entropy T*S EENTRO = 0.01712811
eigenvalues EBANDS = -606.93382789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85841159 eV
energy without entropy = -90.87553970 energy(sigma->0) = -90.86412096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3812670E+00 (-0.5608793E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0423596 magnetization
Broyden mixing:
rms(total) = 0.16734E+00 rms(broyden)= 0.16732E+00
rms(prec ) = 0.22773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2073 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2814.68500271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91587869
PAW double counting = 5442.54534351 -5381.06328145
entropy T*S EENTRO = 0.01673807
eigenvalues EBANDS = -592.70612293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47714457 eV
energy without entropy = -90.49388265 energy(sigma->0) = -90.48272393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8452387E-01 (-0.1368440E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0457573 magnetization
Broyden mixing:
rms(total) = 0.43051E-01 rms(broyden)= 0.43027E-01
rms(prec ) = 0.85293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.3612 1.1097 1.1097 1.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2830.67963958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94325526
PAW double counting = 5751.19904629 -5689.77162116
entropy T*S EENTRO = 0.01656736
eigenvalues EBANDS = -577.59953113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39262070 eV
energy without entropy = -90.40918806 energy(sigma->0) = -90.39814316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5659155E-02 (-0.4483735E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0348499 magnetization
Broyden mixing:
rms(total) = 0.31466E-01 rms(broyden)= 0.31453E-01
rms(prec ) = 0.53973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.2706 2.2706 0.8971 1.1097 1.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2839.24008912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30159658
PAW double counting = 5785.46582516 -5724.05236310
entropy T*S EENTRO = 0.01633324
eigenvalues EBANDS = -569.37756656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38696155 eV
energy without entropy = -90.40329479 energy(sigma->0) = -90.39240596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3705786E-02 (-0.6587903E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0365311 magnetization
Broyden mixing:
rms(total) = 0.15304E-01 rms(broyden)= 0.15302E-01
rms(prec ) = 0.33598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.6762 1.9722 1.0774 1.0774 1.2161 1.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2840.50852609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26926135
PAW double counting = 5736.90744168 -5675.46355721
entropy T*S EENTRO = 0.01619882
eigenvalues EBANDS = -568.11078814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39066734 eV
energy without entropy = -90.40686615 energy(sigma->0) = -90.39606694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3439651E-02 (-0.6899649E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0410773 magnetization
Broyden mixing:
rms(total) = 0.12322E-01 rms(broyden)= 0.12311E-01
rms(prec ) = 0.22827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.6600 2.5932 0.9537 1.1312 1.1312 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2842.81967854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33317905
PAW double counting = 5731.91451037 -5670.45645460
entropy T*S EENTRO = 0.01610337
eigenvalues EBANDS = -565.88106888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39410699 eV
energy without entropy = -90.41021035 energy(sigma->0) = -90.39947478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2919852E-02 (-0.1152847E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0406730 magnetization
Broyden mixing:
rms(total) = 0.79228E-02 rms(broyden)= 0.79222E-02
rms(prec ) = 0.14835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6671
3.4728 2.5036 2.0467 0.9247 1.0858 1.0858 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2843.73352884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31764433
PAW double counting = 5711.26472651 -5649.80272016
entropy T*S EENTRO = 0.01609349
eigenvalues EBANDS = -564.95854442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39702684 eV
energy without entropy = -90.41312033 energy(sigma->0) = -90.40239134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2877843E-02 (-0.1673495E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0388051 magnetization
Broyden mixing:
rms(total) = 0.59818E-02 rms(broyden)= 0.59777E-02
rms(prec ) = 0.94763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
4.4002 2.5931 2.2593 1.1444 1.1444 1.0811 0.9129 1.0094 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2845.19433067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35468514
PAW double counting = 5723.90503178 -5662.44468357
entropy T*S EENTRO = 0.01605240
eigenvalues EBANDS = -563.53596201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39990468 eV
energy without entropy = -90.41595708 energy(sigma->0) = -90.40525548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2273303E-02 (-0.4851650E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0379126 magnetization
Broyden mixing:
rms(total) = 0.40768E-02 rms(broyden)= 0.40752E-02
rms(prec ) = 0.60593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
5.0812 2.6585 2.3233 1.0576 1.0576 1.3304 1.0835 1.0835 0.8894 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2845.65769845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36410148
PAW double counting = 5727.06877882 -5665.61098827
entropy T*S EENTRO = 0.01600965
eigenvalues EBANDS = -563.08168348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40217798 eV
energy without entropy = -90.41818764 energy(sigma->0) = -90.40751453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1069228E-02 (-0.4941544E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0392768 magnetization
Broyden mixing:
rms(total) = 0.33685E-02 rms(broyden)= 0.33657E-02
rms(prec ) = 0.47639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
5.6905 2.9187 2.5959 1.6679 1.1155 1.1155 1.0416 1.0416 0.8812 0.9657
0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2845.66884177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35667648
PAW double counting = 5723.97523373 -5662.51425752
entropy T*S EENTRO = 0.01599595
eigenvalues EBANDS = -563.06735634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40324721 eV
energy without entropy = -90.41924316 energy(sigma->0) = -90.40857920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 729
total energy-change (2. order) :-0.9306578E-03 (-0.1718348E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0395983 magnetization
Broyden mixing:
rms(total) = 0.20222E-02 rms(broyden)= 0.20215E-02
rms(prec ) = 0.26649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
6.3245 2.9920 2.4940 2.0006 0.9753 0.9753 1.1147 1.1147 0.9972 0.9972
0.9698 0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2845.72942391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35463859
PAW double counting = 5724.69963602 -5663.23830613
entropy T*S EENTRO = 0.01600268
eigenvalues EBANDS = -563.00602739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40417787 eV
energy without entropy = -90.42018055 energy(sigma->0) = -90.40951210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2103787E-03 (-0.5533261E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0395878 magnetization
Broyden mixing:
rms(total) = 0.13388E-02 rms(broyden)= 0.13382E-02
rms(prec ) = 0.17909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8918
6.6961 3.4932 2.4970 2.2837 1.5016 1.1190 1.1190 1.0736 1.0736 0.9110
0.9110 0.9576 0.9576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2845.67216380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35081549
PAW double counting = 5724.02528272 -5662.56335969
entropy T*S EENTRO = 0.01600187
eigenvalues EBANDS = -563.06026710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40438825 eV
energy without entropy = -90.42039012 energy(sigma->0) = -90.40972221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2397227E-03 (-0.4435632E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0391890 magnetization
Broyden mixing:
rms(total) = 0.45956E-03 rms(broyden)= 0.45864E-03
rms(prec ) = 0.67053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
7.3539 3.9615 2.6473 2.3287 1.6501 0.9647 0.9647 1.1104 1.1104 1.0551
1.0551 1.0079 0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2845.69391115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35220146
PAW double counting = 5725.61094535 -5664.14958128
entropy T*S EENTRO = 0.01599770
eigenvalues EBANDS = -563.03958230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40462797 eV
energy without entropy = -90.42062567 energy(sigma->0) = -90.40996054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6056222E-04 (-0.4920789E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0391477 magnetization
Broyden mixing:
rms(total) = 0.38768E-03 rms(broyden)= 0.38761E-03
rms(prec ) = 0.51523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9577
7.5421 4.2897 2.6529 2.3978 2.0193 0.9715 0.9715 1.1401 1.1401 1.1912
1.1912 1.0219 1.0219 0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2845.68033605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35181117
PAW double counting = 5725.76836917 -5664.30706108
entropy T*S EENTRO = 0.01599580
eigenvalues EBANDS = -563.05276979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40468853 eV
energy without entropy = -90.42068433 energy(sigma->0) = -90.41002047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.4240717E-04 (-0.6757408E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0391681 magnetization
Broyden mixing:
rms(total) = 0.15868E-03 rms(broyden)= 0.15852E-03
rms(prec ) = 0.20426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.7546 4.7198 2.7397 2.7397 2.1124 1.8212 0.9720 0.9720 1.1310 1.1310
1.1055 1.1055 0.9672 0.9672 0.9056 0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2845.66985484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35152598
PAW double counting = 5725.35941677 -5663.89814595
entropy T*S EENTRO = 0.01599403
eigenvalues EBANDS = -563.06296919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40473094 eV
energy without entropy = -90.42072497 energy(sigma->0) = -90.41006228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1347901E-04 (-0.2636232E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0392158 magnetization
Broyden mixing:
rms(total) = 0.13799E-03 rms(broyden)= 0.13789E-03
rms(prec ) = 0.17847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
7.8358 4.8970 2.7912 2.7912 1.9923 1.9923 0.9744 0.9744 1.1516 1.1516
1.1566 1.1566 0.9905 0.9905 0.9185 0.9185 0.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2845.66414682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35117093
PAW double counting = 5724.91036683 -5663.44907337
entropy T*S EENTRO = 0.01599346
eigenvalues EBANDS = -563.06835770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40474442 eV
energy without entropy = -90.42073788 energy(sigma->0) = -90.41007557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1576664E-05 (-0.4586983E-07)
number of electron 50.0000105 magnetization
augmentation part 2.0392158 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.86415106
-Hartree energ DENC = -2845.66612427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35125673
PAW double counting = 5724.93526763 -5663.47399719
entropy T*S EENTRO = 0.01599332
eigenvalues EBANDS = -563.06644447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40474600 eV
energy without entropy = -90.42073931 energy(sigma->0) = -90.41007710
--------------------------------------------------------------------------------------------------------
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 -79.6578 2 -79.6964 3 -79.6596 4 -79.6638 5 -93.1286
6 -93.0936 7 -92.9773 8 -92.8096 9 -39.6691 10 -39.6468
11 -39.6393 12 -39.6205 13 -39.5977 14 -39.6198 15 -39.7224
16 -39.7195 17 -39.8343 18 -43.8342
E-fermi : -5.7794 XC(G=0): -2.6525 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2008 2.00000
2 -24.0049 2.00000
3 -23.6567 2.00000
4 -23.3270 2.00000
5 -14.0584 2.00000
6 -13.4359 2.00000
7 -12.5868 2.00000
8 -11.5642 2.00000
9 -10.5477 2.00000
10 -9.7811 2.00000
11 -9.4416 2.00000
12 -9.3196 2.00000
13 -8.9855 2.00000
14 -8.6106 2.00000
15 -8.4581 2.00000
16 -8.2116 2.00000
17 -7.8775 2.00000
18 -7.6889 2.00000
19 -7.0988 2.00000
20 -6.9373 2.00000
21 -6.7328 2.00000
22 -6.5231 2.00000
23 -6.3423 2.00051
24 -6.1887 2.01370
25 -5.9425 1.98784
26 -0.0066 0.00000
27 0.0233 0.00000
28 0.5556 0.00000
29 0.6326 0.00000
30 0.7233 0.00000
31 1.1434 0.00000
32 1.3735 0.00000
33 1.5083 0.00000
34 1.6261 0.00000
35 1.7153 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2014 2.00000
2 -24.0056 2.00000
3 -23.6572 2.00000
4 -23.3275 2.00000
5 -14.0587 2.00000
6 -13.4362 2.00000
7 -12.5873 2.00000
8 -11.5646 2.00000
9 -10.5472 2.00000
10 -9.7810 2.00000
11 -9.4436 2.00000
12 -9.3204 2.00000
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14 -8.6111 2.00000
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17 -7.8786 2.00000
18 -7.6894 2.00000
19 -7.1012 2.00000
20 -6.9388 2.00000
21 -6.7336 2.00000
22 -6.5240 2.00000
23 -6.3443 2.00048
24 -6.1845 2.01469
25 -5.9465 1.99719
26 0.0260 0.00000
27 0.1255 0.00000
28 0.5568 0.00000
29 0.6705 0.00000
30 0.7715 0.00000
31 0.9421 0.00000
32 1.2768 0.00000
33 1.4488 0.00000
34 1.6600 0.00000
35 1.6961 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2014 2.00000
2 -24.0055 2.00000
3 -23.6571 2.00000
4 -23.3275 2.00000
5 -14.0582 2.00000
6 -13.4359 2.00000
7 -12.5889 2.00000
8 -11.5650 2.00000
9 -10.5450 2.00000
10 -9.7811 2.00000
11 -9.4416 2.00000
12 -9.3225 2.00000
13 -8.9852 2.00000
14 -8.6098 2.00000
15 -8.4626 2.00000
16 -8.2135 2.00000
17 -7.8806 2.00000
18 -7.6887 2.00000
19 -7.0979 2.00000
20 -6.9389 2.00000
21 -6.7306 2.00000
22 -6.5274 2.00000
23 -6.3400 2.00054
24 -6.1893 2.01357
25 -5.9368 1.97335
26 -0.0210 0.00000
27 0.0580 0.00000
28 0.5059 0.00000
29 0.6623 0.00000
30 0.9462 0.00000
31 0.9819 0.00000
32 1.1260 0.00000
33 1.5036 0.00000
34 1.5682 0.00000
35 1.7072 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2014 2.00000
2 -24.0055 2.00000
3 -23.6572 2.00000
4 -23.3274 2.00000
5 -14.0588 2.00000
6 -13.4360 2.00000
7 -12.5873 2.00000
8 -11.5650 2.00000
9 -10.5474 2.00000
10 -9.7818 2.00000
11 -9.4432 2.00000
12 -9.3199 2.00000
13 -8.9851 2.00000
14 -8.6102 2.00000
15 -8.4585 2.00000
16 -8.2124 2.00000
17 -7.8785 2.00000
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19 -7.1008 2.00000
20 -6.9358 2.00000
21 -6.7330 2.00000
22 -6.5243 2.00000
23 -6.3441 2.00048
24 -6.1896 2.01349
25 -5.9436 1.99060
26 0.0337 0.00000
27 0.1253 0.00000
28 0.4786 0.00000
29 0.6933 0.00000
30 0.7610 0.00000
31 1.0127 0.00000
32 1.2356 0.00000
33 1.4388 0.00000
34 1.5869 0.00000
35 1.7191 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2014 2.00000
2 -24.0055 2.00000
3 -23.6572 2.00000
4 -23.3274 2.00000
5 -14.0582 2.00000
6 -13.4359 2.00000
7 -12.5890 2.00000
8 -11.5647 2.00000
9 -10.5443 2.00000
10 -9.7806 2.00000
11 -9.4433 2.00000
12 -9.3229 2.00000
13 -8.9846 2.00000
14 -8.6097 2.00000
15 -8.4621 2.00000
16 -8.2127 2.00000
17 -7.8811 2.00000
18 -7.6886 2.00000
19 -7.0998 2.00000
20 -6.9397 2.00000
21 -6.7305 2.00000
22 -6.5277 2.00000
23 -6.3414 2.00052
24 -6.1841 2.01480
25 -5.9401 1.98205
26 0.0068 0.00000
27 0.1282 0.00000
28 0.5837 0.00000
29 0.7119 0.00000
30 0.8397 0.00000
31 1.0291 0.00000
32 1.1975 0.00000
33 1.3061 0.00000
34 1.5430 0.00000
35 1.5678 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2012 2.00000
2 -24.0054 2.00000
3 -23.6572 2.00000
4 -23.3276 2.00000
5 -14.0583 2.00000
6 -13.4357 2.00000
7 -12.5891 2.00000
8 -11.5651 2.00000
9 -10.5445 2.00000
10 -9.7815 2.00000
11 -9.4427 2.00000
12 -9.3225 2.00000
13 -8.9842 2.00000
14 -8.6089 2.00000
15 -8.4627 2.00000
16 -8.2137 2.00000
17 -7.8810 2.00000
18 -7.6890 2.00000
19 -7.0990 2.00000
20 -6.9367 2.00000
21 -6.7300 2.00000
22 -6.5280 2.00000
23 -6.3412 2.00052
24 -6.1893 2.01358
25 -5.9366 1.97296
26 0.0488 0.00000
27 0.1054 0.00000
28 0.4915 0.00000
29 0.7015 0.00000
30 0.8246 0.00000
31 1.0303 0.00000
32 1.1611 0.00000
33 1.3643 0.00000
34 1.5015 0.00000
35 1.7317 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2012 2.00000
2 -24.0055 2.00000
3 -23.6571 2.00000
4 -23.3275 2.00000
5 -14.0587 2.00000
6 -13.4360 2.00000
7 -12.5874 2.00000
8 -11.5648 2.00000
9 -10.5467 2.00000
10 -9.7813 2.00000
11 -9.4447 2.00000
12 -9.3203 2.00000
13 -8.9846 2.00000
14 -8.6101 2.00000
15 -8.4580 2.00000
16 -8.2118 2.00000
17 -7.8791 2.00000
18 -7.6896 2.00000
19 -7.1026 2.00000
20 -6.9366 2.00000
21 -6.7327 2.00000
22 -6.5247 2.00000
23 -6.3455 2.00047
24 -6.1845 2.01471
25 -5.9467 1.99770
26 0.0414 0.00000
27 0.2157 0.00000
28 0.6029 0.00000
29 0.6748 0.00000
30 0.8291 0.00000
31 0.9711 0.00000
32 1.2012 0.00000
33 1.2979 0.00000
34 1.4392 0.00000
35 1.5979 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2009 2.00000
2 -24.0051 2.00000
3 -23.6568 2.00000
4 -23.3271 2.00000
5 -14.0581 2.00000
6 -13.4355 2.00000
7 -12.5889 2.00000
8 -11.5645 2.00000
9 -10.5435 2.00000
10 -9.7807 2.00000
11 -9.4440 2.00000
12 -9.3225 2.00000
13 -8.9833 2.00000
14 -8.6083 2.00000
15 -8.4616 2.00000
16 -8.2127 2.00000
17 -7.8812 2.00000
18 -7.6883 2.00000
19 -7.1004 2.00000
20 -6.9369 2.00000
21 -6.7291 2.00000
22 -6.5280 2.00000
23 -6.3420 2.00051
24 -6.1836 2.01493
25 -5.9396 1.98080
26 0.0614 0.00000
27 0.1738 0.00000
28 0.5793 0.00000
29 0.6411 0.00000
30 0.9362 0.00000
31 1.1052 0.00000
32 1.1750 0.00000
33 1.3125 0.00000
34 1.5074 0.00000
35 1.5759 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
13.673 -16.754 -0.047 -0.022 0.005 0.059 0.027 -0.006
-16.754 20.557 0.059 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.059 -10.245 0.010 -0.036 12.655 -0.014 0.048
-0.022 0.028 0.010 -10.245 0.059 -0.014 12.654 -0.079
0.005 -0.006 -0.036 0.059 -10.340 0.048 -0.079 12.782
0.059 -0.075 12.655 -0.014 0.048 -15.550 0.019 -0.065
0.027 -0.035 -0.014 12.654 -0.079 0.019 -15.550 0.107
-0.006 0.007 0.048 -0.079 12.782 -0.065 0.107 -15.721
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.163 0.074 -0.015 0.066 0.030 -0.006
0.571 0.140 0.152 0.070 -0.015 0.030 0.014 -0.003
0.163 0.152 2.270 -0.021 0.071 0.282 -0.014 0.050
0.074 0.070 -0.021 2.285 -0.119 -0.014 0.284 -0.082
-0.015 -0.015 0.071 -0.119 2.457 0.050 -0.082 0.412
0.066 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.412 0.014 -0.023 0.077
------------------------ 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 1.57559 999.42300 -125.13650 -60.60654 -28.76760 -578.18356
Hartree 737.80656 1413.51256 694.35879 -60.88832 -14.30446 -423.68676
E(xc) -204.13264 -203.41208 -204.41659 0.07821 0.00333 -0.27836
Local -1317.44747 -2964.03139 -1166.20553 129.60451 41.69888 991.53204
n-local 17.38713 16.67182 15.88393 0.52892 -0.64767 -0.18727
augment 7.05996 6.34307 8.29492 -0.64250 0.14272 0.35747
Kinetic 746.76117 720.80920 766.82452 -8.30649 1.46366 10.13577
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4566464 -3.1507640 -2.8634040 -0.2322100 -0.4111373 -0.3106646
in kB -5.5381605 -5.0480827 -4.5876810 -0.3720416 -0.6587149 -0.4977398
external PRESSURE = -5.0579747 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.186E+03 0.627E+02 0.338E+02 -.205E+03 -.715E+02 -.189E+01 0.191E+02 0.887E+01 0.138E-03 -.338E-03 0.184E-03
-.593E+02 -.436E+02 0.134E+03 0.545E+02 0.394E+02 -.148E+03 0.481E+01 0.421E+01 0.141E+02 0.312E-03 0.204E-03 0.408E-03
0.130E+02 0.480E+02 -.126E+03 0.906E+00 -.488E+02 0.133E+03 -.139E+02 0.669E+00 -.749E+01 -.110E-03 -.243E-03 0.279E-03
0.110E+03 -.155E+03 0.270E+02 -.141E+03 0.157E+03 -.475E+02 0.317E+02 -.198E+01 0.205E+02 -.723E-04 0.530E-03 0.223E-03
0.117E+03 0.131E+03 -.196E+01 -.120E+03 -.134E+03 0.167E+01 0.274E+01 0.219E+01 0.341E+00 -.251E-03 -.380E-03 0.106E-03
-.163E+03 0.639E+02 0.181E+02 0.166E+03 -.648E+02 -.176E+02 -.351E+01 0.837E+00 -.480E+00 0.394E-03 -.451E-03 0.250E-03
0.786E+02 -.251E+02 -.148E+03 -.802E+02 0.266E+02 0.151E+03 0.154E+01 -.168E+01 -.273E+01 -.140E-03 0.380E-03 0.148E-03
-.203E+02 -.144E+03 0.442E+02 0.198E+02 0.148E+03 -.444E+02 0.593E+00 -.336E+01 0.249E+00 -.695E-04 0.723E-03 0.740E-04
0.120E+02 0.425E+02 -.253E+02 -.122E+02 -.451E+02 0.270E+02 0.190E+00 0.263E+01 -.177E+01 -.383E-04 -.689E-04 0.277E-04
0.443E+02 0.123E+02 0.283E+02 -.467E+02 -.121E+02 -.303E+02 0.243E+01 -.239E+00 0.199E+01 -.400E-04 -.504E-04 0.354E-04
-.337E+02 0.268E+02 0.332E+02 0.353E+02 -.284E+02 -.355E+02 -.156E+01 0.161E+01 0.230E+01 0.432E-04 -.720E-04 -.300E-05
-.419E+02 0.130E+01 -.318E+02 0.437E+02 -.806E+00 0.343E+02 -.177E+01 -.518E+00 -.254E+01 0.502E-04 -.307E-04 0.428E-04
0.479E+02 0.329E+01 -.209E+02 -.510E+02 -.382E+01 0.214E+02 0.311E+01 0.509E+00 -.505E+00 -.360E-04 0.847E-06 0.335E-04
-.129E+02 -.122E+02 -.467E+02 0.145E+02 0.128E+02 0.493E+02 -.161E+01 -.618E+00 -.263E+01 0.706E-05 0.352E-04 0.479E-04
0.300E+02 -.233E+02 0.232E+02 -.330E+02 0.239E+02 -.239E+02 0.304E+01 -.662E+00 0.598E+00 0.951E-05 0.917E-04 0.107E-04
-.245E+02 -.266E+02 0.290E+02 0.264E+02 0.280E+02 -.311E+02 -.187E+01 -.136E+01 0.211E+01 -.114E-04 0.819E-04 -.858E-05
-.217E+02 -.291E+02 -.242E+02 0.225E+02 0.301E+02 0.269E+02 -.794E+00 -.106E+01 -.268E+01 -.251E-04 0.783E-04 0.187E-04
-.608E+02 -.722E+02 -.571E+01 0.666E+02 0.767E+02 0.558E+01 -.625E+01 -.488E+01 0.115E+00 -.103E-03 -.641E-05 0.285E-04
-----------------------------------------------------------------------------------------------
-.170E+02 -.154E+02 -.303E+02 -.284E-13 0.995E-13 -.888E-15 0.170E+02 0.154E+02 0.304E+02 0.572E-04 0.484E-03 0.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67859 2.40409 4.72454 -0.007869 0.025834 0.014320
5.51614 4.75126 3.68098 -0.014300 0.027647 -0.014703
3.32736 3.79760 6.58534 -0.002579 -0.058980 -0.038550
2.69033 6.43607 6.19285 0.477306 0.528482 -0.090190
3.28432 2.48791 5.59134 -0.012621 0.070740 0.051404
5.98447 3.31272 4.30757 0.000312 0.011194 -0.004868
2.64625 5.15352 7.22354 -0.055257 -0.169879 0.152622
5.29815 6.37946 3.74388 0.062576 0.009426 -0.014842
3.19403 1.25474 6.41982 0.001925 0.014537 -0.010259
2.13091 2.60143 4.65346 0.024643 -0.008230 0.004945
6.71098 2.56887 3.24827 0.014814 -0.022093 0.023603
6.82593 3.56059 5.51455 -0.003349 -0.019584 -0.020263
1.20011 4.90524 7.46015 0.012817 -0.017033 0.021478
3.40991 5.45421 8.46748 -0.026696 -0.001423 0.001100
3.87385 6.70003 3.45553 0.009597 0.012935 -0.023710
6.18793 7.02741 2.74039 0.007674 0.016148 -0.022257
5.66169 6.90834 5.10166 -0.045559 -0.025542 -0.010301
3.47992 7.02171 6.19924 -0.443432 -0.394180 -0.019530
-----------------------------------------------------------------------------------
total drift: -0.010875 0.002174 0.015136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4047459968 eV
energy without entropy= -90.4207393140 energy(sigma->0) = -90.41007710
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.004 4.215
4 1.246 2.941 0.010 4.197
5 0.671 0.955 0.305 1.930
6 0.671 0.957 0.308 1.936
7 0.674 0.964 0.303 1.941
8 0.686 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.761
User time (sec): 161.549
System time (sec): 1.212
Elapsed time (sec): 163.036
Maximum memory used (kb): 892648.
Average memory used (kb): N/A
Minor page faults: 131093
Major page faults: 0
Voluntary context switches: 5529