iterations/neb0_image05_iter81_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 00:15:16
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 0.470 0.224 0.487- 5 1.64 6 1.66
2 0.529 0.480 0.419- 6 1.63 8 1.69
3 0.328 0.357 0.675- 7 1.63 5 1.66
4 0.346 0.596 0.546- 18 1.02 7 1.69 8 2.03
5 0.332 0.224 0.575- 9 1.49 10 1.49 1 1.64 3 1.66
6 0.589 0.331 0.444- 12 1.48 11 1.49 2 1.63 1 1.66
7 0.289 0.515 0.683- 13 1.49 14 1.49 3 1.63 4 1.69
8 0.503 0.646 0.428- 17 1.48 16 1.48 15 1.63 2 1.69 4 2.03
9 0.327 0.104 0.662- 5 1.49
10 0.215 0.233 0.483- 5 1.49
11 0.652 0.279 0.319- 6 1.49
12 0.686 0.336 0.556- 6 1.48
13 0.142 0.541 0.675- 7 1.49
14 0.354 0.573 0.804- 7 1.49
15 0.396 0.769 0.435- 8 1.63
16 0.534 0.675 0.286- 8 1.48
17 0.598 0.696 0.531- 8 1.48
18 0.320 0.692 0.521- 4 1.02
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)
0.470381420 0.224104070 0.487384180
0.528635910 0.479723430 0.419262180
0.327541930 0.357411940 0.675048560
0.346281940 0.596423380 0.546150820
0.332204250 0.224486100 0.575405650
0.589268410 0.330757450 0.443884960
0.288726460 0.515489050 0.683206930
0.503454410 0.646439630 0.428083020
0.326693670 0.103659890 0.662170480
0.215345420 0.232576070 0.483434920
0.651967180 0.278571490 0.319306760
0.686011140 0.336115550 0.556343390
0.141740390 0.540859760 0.674941270
0.354077120 0.573368570 0.804441840
0.395881190 0.769248910 0.434629400
0.533789550 0.675292880 0.285667100
0.598175270 0.695764580 0.530541620
0.319910430 0.692225180 0.521154900
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)
0.47038142 0.22410407 0.48738418
0.52863591 0.47972343 0.41926218
0.32754193 0.35741194 0.67504856
0.34628194 0.59642338 0.54615082
0.33220425 0.22448610 0.57540565
0.58926841 0.33075745 0.44388496
0.28872646 0.51548905 0.68320693
0.50345441 0.64643963 0.42808302
0.32669367 0.10365989 0.66217048
0.21534542 0.23257607 0.48343492
0.65196718 0.27857149 0.31930676
0.68601114 0.33611555 0.55634339
0.14174039 0.54085976 0.67494127
0.35407712 0.57336857 0.80444184
0.39588119 0.76924891 0.43462940
0.53378955 0.67529288 0.28566710
0.59817527 0.69576458 0.53054162
0.31991043 0.69222518 0.52115490
position of ions in cartesian coordinates (Angst):
4.70381420 2.24104070 4.87384180
5.28635910 4.79723430 4.19262180
3.27541930 3.57411940 6.75048560
3.46281940 5.96423380 5.46150820
3.32204250 2.24486100 5.75405650
5.89268410 3.30757450 4.43884960
2.88726460 5.15489050 6.83206930
5.03454410 6.46439630 4.28083020
3.26693670 1.03659890 6.62170480
2.15345420 2.32576070 4.83434920
6.51967180 2.78571490 3.19306760
6.86011140 3.36115550 5.56343390
1.41740390 5.40859760 6.74941270
3.54077120 5.73368570 8.04441840
3.95881190 7.69248910 4.34629400
5.33789550 6.75292880 2.85667100
5.98175270 6.95764580 5.30541620
3.19910430 6.92225180 5.21154900
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1342
Maximum index for augmentation-charges 4068 (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) : 0.3729560E+03 (-0.1430342E+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 = 1138.99221132
-Hartree energ DENC = -2932.22559243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62749890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00441738
eigenvalues EBANDS = -267.16732161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.95603155 eV
energy without entropy = 372.95161417 energy(sigma->0) = 372.95455909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3695211E+03 (-0.3573830E+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 = 1138.99221132
-Hartree energ DENC = -2932.22559243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62749890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00508113
eigenvalues EBANDS = -636.68905301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43496390 eV
energy without entropy = 3.42988277 energy(sigma->0) = 3.43327019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9754132E+02 (-0.9719652E+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 = 1138.99221132
-Hartree energ DENC = -2932.22559243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62749890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178316
eigenvalues EBANDS = -734.23707119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.10635226 eV
energy without entropy = -94.11813542 energy(sigma->0) = -94.11027998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4519262E+01 (-0.4507806E+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 = 1138.99221132
-Hartree energ DENC = -2932.22559243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62749890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159863
eigenvalues EBANDS = -738.75614825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.62561384 eV
energy without entropy = -98.63721248 energy(sigma->0) = -98.62948006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9855178E-01 (-0.9851246E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6591820 magnetization
Broyden mixing:
rms(total) = 0.21805E+01 rms(broyden)= 0.21795E+01
rms(prec ) = 0.26811E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -2932.22559243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62749890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159814
eigenvalues EBANDS = -738.85469954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.72416563 eV
energy without entropy = -98.73576377 energy(sigma->0) = -98.72803167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8259121E+01 (-0.2882831E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1093383 magnetization
Broyden mixing:
rms(total) = 0.11163E+01 rms(broyden)= 0.11160E+01
rms(prec ) = 0.12552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3031.16806448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10333820
PAW double counting = 3058.09416860 -2996.42080456
entropy T*S EENTRO = 0.01371723
eigenvalues EBANDS = -636.71476199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46504449 eV
energy without entropy = -90.47876172 energy(sigma->0) = -90.46961690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8506309E+00 (-0.1795234E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0243739 magnetization
Broyden mixing:
rms(total) = 0.46799E+00 rms(broyden)= 0.46792E+00
rms(prec ) = 0.57618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
1.1340 1.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3056.87686636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15680555
PAW double counting = 4592.39005885 -4530.81655306
entropy T*S EENTRO = 0.01277054
eigenvalues EBANDS = -612.10799161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61441357 eV
energy without entropy = -89.62718411 energy(sigma->0) = -89.61867041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3861372E+00 (-0.6156280E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0458178 magnetization
Broyden mixing:
rms(total) = 0.15488E+00 rms(broyden)= 0.15487E+00
rms(prec ) = 0.21857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
2.1532 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3071.88329153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38112412
PAW double counting = 5279.79790347 -5218.21877354
entropy T*S EENTRO = 0.01193362
eigenvalues EBANDS = -597.94453498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22827633 eV
energy without entropy = -89.24020995 energy(sigma->0) = -89.23225420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8362076E-01 (-0.1237876E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0493395 magnetization
Broyden mixing:
rms(total) = 0.43993E-01 rms(broyden)= 0.43971E-01
rms(prec ) = 0.91854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
2.3641 1.1378 1.1378 1.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3087.12125647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31550130
PAW double counting = 5538.73635143 -5477.20238665
entropy T*S EENTRO = 0.01198956
eigenvalues EBANDS = -583.51221725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14465557 eV
energy without entropy = -89.15664513 energy(sigma->0) = -89.14865209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1137986E-01 (-0.4807951E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0374720 magnetization
Broyden mixing:
rms(total) = 0.33362E-01 rms(broyden)= 0.33348E-01
rms(prec ) = 0.60417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
2.3493 2.3493 0.9031 1.1225 1.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3096.07379165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68920390
PAW double counting = 5588.60991558 -5527.09385484
entropy T*S EENTRO = 0.01220219
eigenvalues EBANDS = -574.90431339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13327571 eV
energy without entropy = -89.14547789 energy(sigma->0) = -89.13734310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1701180E-02 (-0.9825040E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0424602 magnetization
Broyden mixing:
rms(total) = 0.11865E-01 rms(broyden)= 0.11860E-01
rms(prec ) = 0.32991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.7113 2.2194 0.9729 1.1147 1.1441 1.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3098.06711436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64901876
PAW double counting = 5524.95791333 -5463.40262485
entropy T*S EENTRO = 0.01219494
eigenvalues EBANDS = -572.91172722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13497689 eV
energy without entropy = -89.14717183 energy(sigma->0) = -89.13904187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2145835E-02 (-0.3182844E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0432868 magnetization
Broyden mixing:
rms(total) = 0.11549E-01 rms(broyden)= 0.11547E-01
rms(prec ) = 0.23516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
2.7444 2.7444 0.9418 1.2750 1.2750 1.1137 1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3100.65150107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72420310
PAW double counting = 5527.34525536 -5465.78279791
entropy T*S EENTRO = 0.01220133
eigenvalues EBANDS = -570.41184604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13712272 eV
energy without entropy = -89.14932405 energy(sigma->0) = -89.14118983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 799
total energy-change (2. order) :-0.5346730E-02 (-0.1707417E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0427367 magnetization
Broyden mixing:
rms(total) = 0.65802E-02 rms(broyden)= 0.65787E-02
rms(prec ) = 0.12656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
3.8901 2.3448 2.3448 0.9252 1.0984 1.0984 1.0406 1.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3102.25249892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72625172
PAW double counting = 5516.73984132 -5455.16941076
entropy T*S EENTRO = 0.01223842
eigenvalues EBANDS = -568.82625375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14246945 eV
energy without entropy = -89.15470787 energy(sigma->0) = -89.14654892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2690899E-02 (-0.7631263E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0416267 magnetization
Broyden mixing:
rms(total) = 0.41643E-02 rms(broyden)= 0.41630E-02
rms(prec ) = 0.77117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
4.8513 2.5904 2.3038 0.9094 1.1534 1.1893 1.1893 1.0981 1.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3103.43918494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76189158
PAW double counting = 5527.46945618 -5465.90079909
entropy T*S EENTRO = 0.01224319
eigenvalues EBANDS = -567.67612978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14516035 eV
energy without entropy = -89.15740354 energy(sigma->0) = -89.14924141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3316422E-02 (-0.7721907E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0415087 magnetization
Broyden mixing:
rms(total) = 0.34484E-02 rms(broyden)= 0.34463E-02
rms(prec ) = 0.51472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
5.6489 2.6664 2.1663 1.7065 1.0620 1.0620 1.1036 1.1036 0.9011 0.7873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3103.67427160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75227233
PAW double counting = 5523.29593816 -5461.72874705
entropy T*S EENTRO = 0.01223869
eigenvalues EBANDS = -567.43326981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14847677 eV
energy without entropy = -89.16071546 energy(sigma->0) = -89.15255634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7385292E-03 (-0.8532678E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0417824 magnetization
Broyden mixing:
rms(total) = 0.21483E-02 rms(broyden)= 0.21481E-02
rms(prec ) = 0.34212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
6.2343 2.8583 2.1555 2.1555 1.1098 1.1098 0.9227 1.0372 1.0372 1.1317
1.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3103.64631642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74768178
PAW double counting = 5523.65046512 -5462.08254329
entropy T*S EENTRO = 0.01224132
eigenvalues EBANDS = -567.45810632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14921530 eV
energy without entropy = -89.16145662 energy(sigma->0) = -89.15329574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1010050E-02 (-0.2123297E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0420006 magnetization
Broyden mixing:
rms(total) = 0.14117E-02 rms(broyden)= 0.14098E-02
rms(prec ) = 0.21330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9249
6.7009 3.1258 2.4039 2.0492 1.5884 1.0602 1.0602 1.1366 1.1366 0.8961
0.9706 0.9706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3103.64706597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74432575
PAW double counting = 5524.86860694 -5463.30062342
entropy T*S EENTRO = 0.01224556
eigenvalues EBANDS = -567.45507672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15022535 eV
energy without entropy = -89.16247091 energy(sigma->0) = -89.15430721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4030967E-03 (-0.4499671E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0419550 magnetization
Broyden mixing:
rms(total) = 0.75888E-03 rms(broyden)= 0.75863E-03
rms(prec ) = 0.11047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9478
7.1056 3.6546 2.6057 2.1780 1.4652 1.0584 1.0584 1.0947 1.0947 1.1034
1.1034 0.8995 0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3103.64574552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74412479
PAW double counting = 5524.98601321 -5463.41828947
entropy T*S EENTRO = 0.01223950
eigenvalues EBANDS = -567.45633347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15062845 eV
energy without entropy = -89.16286795 energy(sigma->0) = -89.15470828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1501410E-03 (-0.2461765E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0420275 magnetization
Broyden mixing:
rms(total) = 0.56446E-03 rms(broyden)= 0.56401E-03
rms(prec ) = 0.76150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.2801 4.1081 2.5473 2.2719 1.0751 1.0751 1.4610 1.3095 1.3095 1.1813
1.1813 0.9341 0.9341 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3103.62975763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74308270
PAW double counting = 5524.94022215 -5463.37228496
entropy T*S EENTRO = 0.01223845
eigenvalues EBANDS = -567.47164182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15077859 eV
energy without entropy = -89.16301704 energy(sigma->0) = -89.15485807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.8952181E-04 (-0.1391802E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0419191 magnetization
Broyden mixing:
rms(total) = 0.33789E-03 rms(broyden)= 0.33763E-03
rms(prec ) = 0.46009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9675
7.4880 4.3479 2.7316 2.4926 1.9116 1.0402 1.0402 1.3022 1.0499 1.0499
1.1294 1.1294 0.8928 0.9534 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3103.63224606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74357242
PAW double counting = 5525.17433045 -5463.60659885
entropy T*S EENTRO = 0.01224084
eigenvalues EBANDS = -567.46952942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15086811 eV
energy without entropy = -89.16310895 energy(sigma->0) = -89.15494839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2587329E-04 (-0.3907160E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0418766 magnetization
Broyden mixing:
rms(total) = 0.29572E-03 rms(broyden)= 0.29566E-03
rms(prec ) = 0.37920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9878
7.7006 4.6604 2.7477 2.5487 2.0216 1.4437 1.1163 1.1163 1.2212 1.2212
1.1367 1.1367 0.9703 0.9703 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3103.63315318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74374619
PAW double counting = 5525.11987119 -5463.55214753
entropy T*S EENTRO = 0.01224038
eigenvalues EBANDS = -567.46881353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15089398 eV
energy without entropy = -89.16313436 energy(sigma->0) = -89.15497411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1087563E-04 (-0.3026675E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0418704 magnetization
Broyden mixing:
rms(total) = 0.17072E-03 rms(broyden)= 0.17058E-03
rms(prec ) = 0.22249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
7.8528 4.8357 2.8267 2.4728 1.9322 1.9322 1.0725 1.0725 1.1423 1.1423
1.1263 1.1263 1.0395 1.0395 0.9447 0.9447 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3103.63208951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74363583
PAW double counting = 5524.92475658 -5463.35697667
entropy T*S EENTRO = 0.01223946
eigenvalues EBANDS = -567.46983306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15090486 eV
energy without entropy = -89.16314432 energy(sigma->0) = -89.15498468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3542437E-05 (-0.1117203E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0418704 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.99221132
-Hartree energ DENC = -3103.63154874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74355640
PAW double counting = 5524.85779446 -5463.28999560
entropy T*S EENTRO = 0.01224011
eigenvalues EBANDS = -567.47031754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15090840 eV
energy without entropy = -89.16314851 energy(sigma->0) = -89.15498844
--------------------------------------------------------------------------------------------------------
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 -79.5590 2 -79.0458 3 -80.0458 4 -80.7324 5 -93.2484
6 -92.8163 7 -93.6621 8 -92.8485 9 -39.8219 10 -39.7149
11 -39.4179 12 -39.3473 13 -40.1034 14 -40.0947 15 -38.8239
16 -39.0283 17 -39.3858 18 -43.8904
E-fermi : -5.1407 XC(G=0): -2.5896 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0835 2.00000
2 -24.1892 2.00000
3 -23.6287 2.00000
4 -22.9356 2.00000
5 -14.5626 2.00000
6 -13.3970 2.00000
7 -13.1142 2.00000
8 -11.7549 2.00000
9 -10.6342 2.00000
10 -10.2502 2.00000
11 -9.6646 2.00000
12 -9.3007 2.00000
13 -9.2061 2.00000
14 -8.8241 2.00000
15 -8.4749 2.00000
16 -8.3435 2.00000
17 -8.1865 2.00000
18 -7.5463 2.00000
19 -7.3426 2.00000
20 -7.0216 2.00000
21 -6.6838 2.00000
22 -6.4228 2.00000
23 -6.1988 2.00000
24 -5.6504 2.00186
25 -5.3049 1.99049
26 -0.0905 -0.00000
27 0.1059 -0.00000
28 0.1655 -0.00000
29 0.6551 0.00000
30 0.8515 0.00000
31 1.1160 0.00000
32 1.3421 0.00000
33 1.4589 0.00000
34 1.5666 0.00000
35 1.6645 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0840 2.00000
2 -24.1896 2.00000
3 -23.6292 2.00000
4 -22.9361 2.00000
5 -14.5628 2.00000
6 -13.3975 2.00000
7 -13.1144 2.00000
8 -11.7556 2.00000
9 -10.6339 2.00000
10 -10.2503 2.00000
11 -9.6655 2.00000
12 -9.3010 2.00000
13 -9.2078 2.00000
14 -8.8232 2.00000
15 -8.4758 2.00000
16 -8.3439 2.00000
17 -8.1872 2.00000
18 -7.5469 2.00000
19 -7.3434 2.00000
20 -7.0231 2.00000
21 -6.6844 2.00000
22 -6.4243 2.00000
23 -6.1997 2.00000
24 -5.6515 2.00181
25 -5.3060 1.99305
26 0.0681 -0.00000
27 0.1113 -0.00000
28 0.1874 0.00000
29 0.6229 0.00000
30 0.7142 0.00000
31 1.0344 0.00000
32 1.1493 0.00000
33 1.4108 0.00000
34 1.5648 0.00000
35 1.7108 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0840 2.00000
2 -24.1897 2.00000
3 -23.6292 2.00000
4 -22.9361 2.00000
5 -14.5619 2.00000
6 -13.3994 2.00000
7 -13.1150 2.00000
8 -11.7538 2.00000
9 -10.6315 2.00000
10 -10.2472 2.00000
11 -9.6666 2.00000
12 -9.3147 2.00000
13 -9.2073 2.00000
14 -8.8231 2.00000
15 -8.4750 2.00000
16 -8.3436 2.00000
17 -8.1839 2.00000
18 -7.5433 2.00000
19 -7.3397 2.00000
20 -7.0206 2.00000
21 -6.6786 2.00000
22 -6.4221 2.00000
23 -6.2004 2.00000
24 -5.6606 2.00147
25 -5.3114 2.00505
26 -0.0775 -0.00000
27 0.1409 -0.00000
28 0.2588 0.00000
29 0.6431 0.00000
30 0.8458 0.00000
31 1.0923 0.00000
32 1.2425 0.00000
33 1.4379 0.00000
34 1.4649 0.00000
35 1.6926 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0840 2.00000
2 -24.1897 2.00000
3 -23.6291 2.00000
4 -22.9361 2.00000
5 -14.5629 2.00000
6 -13.3973 2.00000
7 -13.1144 2.00000
8 -11.7554 2.00000
9 -10.6343 2.00000
10 -10.2506 2.00000
11 -9.6651 2.00000
12 -9.3015 2.00000
13 -9.2071 2.00000
14 -8.8246 2.00000
15 -8.4755 2.00000
16 -8.3427 2.00000
17 -8.1875 2.00000
18 -7.5472 2.00000
19 -7.3437 2.00000
20 -7.0207 2.00000
21 -6.6850 2.00000
22 -6.4251 2.00000
23 -6.1993 2.00000
24 -5.6512 2.00182
25 -5.3053 1.99149
26 0.0273 -0.00000
27 0.0690 -0.00000
28 0.1882 0.00000
29 0.5879 0.00000
30 0.7959 0.00000
31 1.1215 0.00000
32 1.2604 0.00000
33 1.3478 0.00000
34 1.5247 0.00000
35 1.7068 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0840 2.00000
2 -24.1897 2.00000
3 -23.6290 2.00000
4 -22.9361 2.00000
5 -14.5618 2.00000
6 -13.3995 2.00000
7 -13.1149 2.00000
8 -11.7539 2.00000
9 -10.6308 2.00000
10 -10.2469 2.00000
11 -9.6669 2.00000
12 -9.3146 2.00000
13 -9.2085 2.00000
14 -8.8218 2.00000
15 -8.4755 2.00000
16 -8.3434 2.00000
17 -8.1842 2.00000
18 -7.5429 2.00000
19 -7.3396 2.00000
20 -7.0215 2.00000
21 -6.6785 2.00000
22 -6.4228 2.00000
23 -6.2009 2.00000
24 -5.6610 2.00145
25 -5.3116 2.00545
26 0.0532 -0.00000
27 0.1455 -0.00000
28 0.2989 0.00000
29 0.6125 0.00000
30 0.8283 0.00000
31 1.0243 0.00000
32 1.1665 0.00000
33 1.3352 0.00000
34 1.4259 0.00000
35 1.5319 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0840 2.00000
2 -24.1897 2.00000
3 -23.6291 2.00000
4 -22.9360 2.00000
5 -14.5619 2.00000
6 -13.3993 2.00000
7 -13.1149 2.00000
8 -11.7539 2.00000
9 -10.6312 2.00000
10 -10.2471 2.00000
11 -9.6666 2.00000
12 -9.3153 2.00000
13 -9.2079 2.00000
14 -8.8230 2.00000
15 -8.4750 2.00000
16 -8.3424 2.00000
17 -8.1844 2.00000
18 -7.5434 2.00000
19 -7.3399 2.00000
20 -7.0190 2.00000
21 -6.6789 2.00000
22 -6.4237 2.00000
23 -6.2001 2.00000
24 -5.6608 2.00146
25 -5.3110 2.00420
26 -0.0209 -0.00000
27 0.0779 -0.00000
28 0.3393 0.00000
29 0.6600 0.00000
30 0.9057 0.00000
31 1.0642 0.00000
32 1.2636 0.00000
33 1.3197 0.00000
34 1.4602 0.00000
35 1.5130 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0840 2.00000
2 -24.1896 2.00000
3 -23.6292 2.00000
4 -22.9360 2.00000
5 -14.5628 2.00000
6 -13.3975 2.00000
7 -13.1144 2.00000
8 -11.7556 2.00000
9 -10.6336 2.00000
10 -10.2502 2.00000
11 -9.6656 2.00000
12 -9.3015 2.00000
13 -9.2082 2.00000
14 -8.8233 2.00000
15 -8.4757 2.00000
16 -8.3426 2.00000
17 -8.1875 2.00000
18 -7.5470 2.00000
19 -7.3436 2.00000
20 -7.0216 2.00000
21 -6.6849 2.00000
22 -6.4256 2.00000
23 -6.1992 2.00000
24 -5.6517 2.00180
25 -5.3058 1.99253
26 0.0211 -0.00000
27 0.1645 -0.00000
28 0.2663 0.00000
29 0.6104 0.00000
30 0.8235 0.00000
31 0.9410 0.00000
32 1.2111 0.00000
33 1.3641 0.00000
34 1.5823 0.00000
35 1.6211 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.0836 2.00000
2 -24.1893 2.00000
3 -23.6288 2.00000
4 -22.9356 2.00000
5 -14.5617 2.00000
6 -13.3991 2.00000
7 -13.1147 2.00000
8 -11.7536 2.00000
9 -10.6302 2.00000
10 -10.2465 2.00000
11 -9.6666 2.00000
12 -9.3148 2.00000
13 -9.2087 2.00000
14 -8.8213 2.00000
15 -8.4750 2.00000
16 -8.3419 2.00000
17 -8.1842 2.00000
18 -7.5425 2.00000
19 -7.3393 2.00000
20 -7.0196 2.00000
21 -6.6784 2.00000
22 -6.4238 2.00000
23 -6.1999 2.00000
24 -5.6606 2.00147
25 -5.3112 2.00459
26 0.0581 -0.00000
27 0.1035 -0.00000
28 0.3671 0.00000
29 0.6422 0.00000
30 0.9192 0.00000
31 1.1265 0.00000
32 1.2136 0.00000
33 1.2810 0.00000
34 1.4562 0.00000
35 1.5689 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
13.657 -16.732 -0.048 -0.023 0.013 0.061 0.029 -0.016
-16.732 20.530 0.061 0.029 -0.016 -0.077 -0.037 0.021
-0.048 0.061 -10.234 0.014 -0.041 12.640 -0.019 0.055
-0.023 0.029 0.014 -10.227 0.061 -0.019 12.630 -0.081
0.013 -0.016 -0.041 0.061 -10.308 0.055 -0.081 12.738
0.061 -0.077 12.640 -0.019 0.055 -15.529 0.026 -0.074
0.029 -0.037 -0.019 12.630 -0.081 0.026 -15.516 0.109
-0.016 0.021 0.055 -0.081 12.738 -0.074 0.109 -15.661
total augmentation occupancy for first ion, spin component: 1
3.001 0.567 0.169 0.079 -0.044 0.069 0.032 -0.018
0.567 0.140 0.157 0.074 -0.042 0.032 0.015 -0.008
0.169 0.157 2.284 -0.032 0.080 0.294 -0.021 0.057
0.079 0.074 -0.032 2.284 -0.113 -0.021 0.287 -0.082
-0.044 -0.042 0.080 -0.113 2.434 0.057 -0.082 0.396
0.069 0.032 0.294 -0.021 0.057 0.043 -0.006 0.016
0.032 0.015 -0.021 0.287 -0.082 -0.006 0.042 -0.023
-0.018 -0.008 0.057 -0.082 0.396 0.016 -0.023 0.072
------------------------ 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 0.29262 1354.96708 -216.26964 -86.07465 -120.28087 -702.23120
Hartree 762.65197 1727.26362 613.71506 -51.01742 -72.98703 -483.57199
E(xc) -204.24186 -203.22411 -204.50132 -0.03552 -0.29272 -0.68909
Local -1348.32591 -3626.28822 -992.61426 132.09404 186.48289 1168.92117
n-local 13.03632 15.13894 16.01973 -2.18214 0.81234 2.16770
augment 8.05889 5.90315 8.09609 0.67461 0.26740 0.41034
Kinetic 758.88199 713.99301 765.71736 7.79642 5.75753 13.89328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1129368 -4.7134664 -2.3039268 1.2553469 -0.2404645 -1.0997857
in kB -3.3852995 -7.5518090 -3.6912993 2.0112883 -0.3852668 -1.7620518
external PRESSURE = -4.8761359 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
-----------------------------------------------------------------------------------------------
-.512E+02 0.202E+03 0.703E+02 0.564E+02 -.222E+03 -.796E+02 -.536E+01 0.197E+02 0.939E+01 0.128E-03 -.414E-03 -.261E-03
-.943E+02 -.344E+02 0.136E+03 0.877E+02 0.361E+02 -.143E+03 0.658E+01 -.178E+01 0.721E+01 -.338E-04 0.210E-03 -.238E-03
0.614E+02 0.711E+02 -.190E+03 -.541E+02 -.790E+02 0.207E+03 -.734E+01 0.803E+01 -.173E+02 -.118E-03 -.720E-05 -.728E-04
0.939E+02 -.109E+03 0.144E+01 -.844E+02 0.936E+02 -.132E+02 -.998E+01 0.157E+02 0.120E+02 0.281E-03 -.113E-03 -.263E-03
0.116E+03 0.145E+03 -.150E+02 -.119E+03 -.147E+03 0.137E+02 0.234E+01 0.243E+01 0.118E+01 -.133E-03 -.276E-03 -.165E-03
-.173E+03 0.661E+02 0.508E+02 0.177E+03 -.657E+02 -.505E+02 -.372E+01 -.131E+00 -.328E+00 0.780E-04 0.240E-03 -.227E-03
0.104E+03 -.789E+02 -.143E+03 -.106E+03 0.800E+02 0.146E+03 0.225E+01 -.984E+00 -.285E+01 0.880E-04 0.460E-03 -.319E-03
-.563E+02 -.150E+03 0.678E+02 0.649E+02 0.156E+03 -.713E+02 -.877E+01 -.607E+01 0.345E+01 -.104E-03 -.196E-03 0.181E-04
0.111E+02 0.418E+02 -.279E+02 -.112E+02 -.443E+02 0.297E+02 0.116E+00 0.260E+01 -.186E+01 -.101E-04 -.536E-04 -.210E-04
0.462E+02 0.154E+02 0.272E+02 -.487E+02 -.152E+02 -.292E+02 0.247E+01 -.168E+00 0.197E+01 -.277E-04 -.230E-04 -.327E-04
-.320E+02 0.202E+02 0.410E+02 0.333E+02 -.213E+02 -.436E+02 -.134E+01 0.110E+01 0.266E+01 0.416E-04 -.467E-04 -.532E-04
-.472E+02 0.633E+01 -.283E+02 0.494E+02 -.622E+01 0.307E+02 -.204E+01 -.123E+00 -.240E+01 0.442E-04 -.900E-05 -.130E-04
0.517E+02 -.131E+02 -.124E+02 -.547E+02 0.135E+02 0.124E+02 0.311E+01 -.541E+00 0.210E+00 -.261E-04 0.560E-05 0.556E-05
-.832E+01 -.228E+02 -.486E+02 0.961E+01 0.239E+02 0.511E+02 -.141E+01 -.122E+01 -.259E+01 0.144E-04 0.433E-04 0.356E-04
0.113E+02 -.448E+02 0.182E+02 -.119E+02 0.465E+02 -.188E+02 0.101E+01 -.191E+01 0.277E+00 0.324E-04 0.117E-04 -.478E-05
-.133E+02 -.231E+02 0.458E+02 0.141E+02 0.238E+02 -.490E+02 -.588E+00 -.597E+00 0.297E+01 0.337E-04 0.278E-04 -.213E-04
-.389E+02 -.301E+02 -.219E+02 0.411E+02 0.313E+02 0.240E+02 -.200E+01 -.107E+01 -.219E+01 -.257E-04 0.250E-04 -.328E-04
0.425E+02 -.904E+02 0.155E+02 -.443E+02 0.958E+02 -.168E+02 0.170E+01 -.604E+01 0.166E+01 0.110E-03 -.323E-03 0.838E-04
-----------------------------------------------------------------------------------------------
0.230E+02 -.288E+02 -.134E+02 0.711E-14 -.156E-12 0.426E-13 -.230E+02 0.288E+02 0.134E+02 0.372E-03 -.438E-03 -.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70381 2.24104 4.87384 -0.144053 -0.014812 0.063320
5.28636 4.79723 4.19262 0.016591 -0.033448 -0.120872
3.27542 3.57412 6.75049 -0.013500 0.075989 -0.059597
3.46282 5.96423 5.46151 -0.436760 0.342873 0.209837
3.32204 2.24486 5.75406 -0.004259 0.069792 -0.100275
5.89268 3.30757 4.43885 -0.029781 0.264345 -0.019512
2.88726 5.15489 6.83207 -0.108369 0.094992 0.102729
5.03454 6.46440 4.28083 -0.139686 0.022480 -0.039038
3.26694 1.03660 6.62170 0.051912 0.067585 -0.040430
2.15345 2.32576 4.83435 -0.020277 -0.050034 -0.001589
6.51967 2.78571 3.19307 -0.060162 -0.012783 0.029634
6.86011 3.36116 5.56343 0.159532 -0.012081 0.062145
1.41740 5.40860 6.74941 0.065817 -0.126460 0.200739
3.54077 5.73369 8.04442 -0.119326 -0.092591 -0.110224
3.95881 7.69249 4.34629 0.410958 -0.165474 -0.320764
5.33790 6.75293 2.85667 0.237629 0.105918 -0.189302
5.98175 6.95765 5.30542 0.195735 0.106632 -0.004655
3.19910 6.92225 5.21155 -0.062001 -0.642924 0.337853
-----------------------------------------------------------------------------------
total drift: 0.005828 0.000672 0.018165
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1509084025 eV
energy without entropy= -89.1631485131 energy(sigma->0) = -89.15498844
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.211
2 1.232 2.977 0.004 4.213
3 1.236 2.970 0.005 4.211
4 1.250 2.950 0.008 4.208
5 0.673 0.952 0.299 1.924
6 0.670 0.957 0.312 1.938
7 0.676 0.948 0.285 1.910
8 0.661 0.896 0.230 1.787
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.148 0.000 0.000 0.149
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.133 0.005 0.000 0.139
--------------------------------------------------
tot 9.13 15.63 1.15 25.91
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 162.356
User time (sec): 161.412
System time (sec): 0.944
Elapsed time (sec): 162.550
Maximum memory used (kb): 891468.
Average memory used (kb): N/A
Minor page faults: 149651
Major page faults: 0
Voluntary context switches: 5746