iterations/neb0_image04_iter26_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 21:40:36
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 0.228 0.483- 5 1.65 6 1.66
2 0.538 0.478 0.391- 6 1.70 8 1.70
3 0.332 0.375 0.659- 5 1.62 7 1.64
4 0.329 0.629 0.578- 18 0.97 7 1.71
5 0.332 0.238 0.573- 10 1.50 9 1.51 3 1.62 1 1.65
6 0.595 0.325 0.437- 12 1.52 11 1.52 1 1.66 2 1.70
7 0.277 0.523 0.703- 14 1.44 13 1.45 3 1.64 4 1.71
8 0.509 0.645 0.404- 17 1.47 16 1.50 15 1.58 2 1.70
9 0.330 0.116 0.662- 5 1.51
10 0.215 0.234 0.480- 5 1.50
11 0.665 0.244 0.328- 6 1.52
12 0.693 0.331 0.553- 6 1.52
13 0.132 0.516 0.707- 7 1.45
14 0.340 0.557 0.827- 7 1.44
15 0.385 0.742 0.395- 8 1.58
16 0.568 0.690 0.273- 8 1.50
17 0.584 0.679 0.526- 8 1.47
18 0.316 0.721 0.553- 4 0.97
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)
0.469881920 0.227524030 0.482783460
0.537864070 0.478388010 0.391422340
0.332297130 0.375422740 0.659310580
0.328904220 0.628926870 0.578234760
0.332491610 0.238027310 0.573330950
0.595339020 0.325302580 0.436605290
0.276652340 0.523367110 0.702662690
0.509257300 0.645488040 0.403680340
0.329859210 0.115703200 0.661800030
0.215408740 0.234455970 0.479658660
0.664694060 0.243876220 0.328188270
0.692601500 0.330603490 0.552648910
0.132216040 0.516409600 0.706758460
0.340382830 0.556681530 0.826984090
0.384565070 0.742059570 0.394719400
0.567614800 0.689852420 0.273191340
0.583647870 0.678931410 0.526415100
0.316408410 0.721497870 0.552663340
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)
0.46988192 0.22752403 0.48278346
0.53786407 0.47838801 0.39142234
0.33229713 0.37542274 0.65931058
0.32890422 0.62892687 0.57823476
0.33249161 0.23802731 0.57333095
0.59533902 0.32530258 0.43660529
0.27665234 0.52336711 0.70266269
0.50925730 0.64548804 0.40368034
0.32985921 0.11570320 0.66180003
0.21540874 0.23445597 0.47965866
0.66469406 0.24387622 0.32818827
0.69260150 0.33060349 0.55264891
0.13221604 0.51640960 0.70675846
0.34038283 0.55668153 0.82698409
0.38456507 0.74205957 0.39471940
0.56761480 0.68985242 0.27319134
0.58364787 0.67893141 0.52641510
0.31640841 0.72149787 0.55266334
position of ions in cartesian coordinates (Angst):
4.69881920 2.27524030 4.82783460
5.37864070 4.78388010 3.91422340
3.32297130 3.75422740 6.59310580
3.28904220 6.28926870 5.78234760
3.32491610 2.38027310 5.73330950
5.95339020 3.25302580 4.36605290
2.76652340 5.23367110 7.02662690
5.09257300 6.45488040 4.03680340
3.29859210 1.15703200 6.61800030
2.15408740 2.34455970 4.79658660
6.64694060 2.43876220 3.28188270
6.92601500 3.30603490 5.52648910
1.32216040 5.16409600 7.06758460
3.40382830 5.56681530 8.26984090
3.84565070 7.42059570 3.94719400
5.67614800 6.89852420 2.73191340
5.83647870 6.78931410 5.26415100
3.16408410 7.21497870 5.52663340
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4063 (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) : 0.3656351E+03 (-0.1428990E+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 = 987.86316473
-Hartree energ DENC = -2787.58310853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89747938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01327721
eigenvalues EBANDS = -267.25399984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.63507652 eV
energy without entropy = 365.64835373 energy(sigma->0) = 365.63950226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3605777E+03 (-0.3478814E+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 = 987.86316473
-Hartree energ DENC = -2787.58310853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89747938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00493738
eigenvalues EBANDS = -627.84992340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.05736754 eV
energy without entropy = 5.05243016 energy(sigma->0) = 5.05572175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9927475E+02 (-0.9888047E+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 = 987.86316473
-Hartree energ DENC = -2787.58310853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89747938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01968406
eigenvalues EBANDS = -727.13942217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.21738455 eV
energy without entropy = -94.23706860 energy(sigma->0) = -94.22394590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4671250E+01 (-0.4657024E+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 = 987.86316473
-Hartree energ DENC = -2787.58310853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89747938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01524187
eigenvalues EBANDS = -731.80622996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.88863451 eV
energy without entropy = -98.90387639 energy(sigma->0) = -98.89371514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9755230E-01 (-0.9751316E-01)
number of electron 50.0000122 magnetization
augmentation part 2.6739358 magnetization
Broyden mixing:
rms(total) = 0.21735E+01 rms(broyden)= 0.21724E+01
rms(prec ) = 0.26892E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2787.58310853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89747938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01497563
eigenvalues EBANDS = -731.90351601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.98618682 eV
energy without entropy = -99.00116244 energy(sigma->0) = -98.99117869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8468249E+01 (-0.3047098E+01)
number of electron 50.0000099 magnetization
augmentation part 2.1054668 magnetization
Broyden mixing:
rms(total) = 0.11260E+01 rms(broyden)= 0.11256E+01
rms(prec ) = 0.12628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2888.84809132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50099972
PAW double counting = 3018.68952301 -2957.05041374
entropy T*S EENTRO = 0.02601846
eigenvalues EBANDS = -627.33428974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51793769 eV
energy without entropy = -90.54395615 energy(sigma->0) = -90.52661051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8195591E+00 (-0.1643600E+00)
number of electron 50.0000097 magnetization
augmentation part 2.0240465 magnetization
Broyden mixing:
rms(total) = 0.47705E+00 rms(broyden)= 0.47699E+00
rms(prec ) = 0.58822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1231 1.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2912.81963150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.42884673
PAW double counting = 4482.40571118 -4420.85515619
entropy T*S EENTRO = 0.02496815
eigenvalues EBANDS = -604.38143289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69837860 eV
energy without entropy = -89.72334674 energy(sigma->0) = -89.70670131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3988186E+00 (-0.6165593E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0464369 magnetization
Broyden mixing:
rms(total) = 0.16380E+00 rms(broyden)= 0.16378E+00
rms(prec ) = 0.22919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
2.1491 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2928.14032274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.67246571
PAW double counting = 5143.53933738 -5081.99019440
entropy T*S EENTRO = 0.02343593
eigenvalues EBANDS = -589.90259778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29955998 eV
energy without entropy = -89.32299590 energy(sigma->0) = -89.30737195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9170076E-01 (-0.1329461E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0465849 magnetization
Broyden mixing:
rms(total) = 0.44804E-01 rms(broyden)= 0.44783E-01
rms(prec ) = 0.91609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.3393 1.0786 1.0786 1.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2944.22073046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66252227
PAW double counting = 5381.84845101 -5320.35897189
entropy T*S EENTRO = 0.02263003
eigenvalues EBANDS = -574.66007611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20785922 eV
energy without entropy = -89.23048925 energy(sigma->0) = -89.21540256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9983406E-02 (-0.3787008E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0376734 magnetization
Broyden mixing:
rms(total) = 0.31755E-01 rms(broyden)= 0.31745E-01
rms(prec ) = 0.60169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5532
2.3039 2.3039 0.9246 1.1167 1.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2952.10147503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99430664
PAW double counting = 5408.58826227 -5347.10962467
entropy T*S EENTRO = 0.02192529
eigenvalues EBANDS = -567.08958625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19787581 eV
energy without entropy = -89.21980110 energy(sigma->0) = -89.20518424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3096626E-02 (-0.1103874E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0436378 magnetization
Broyden mixing:
rms(total) = 0.14466E-01 rms(broyden)= 0.14458E-01
rms(prec ) = 0.34385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
2.5142 2.4094 1.1019 1.1019 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2954.64136265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97914676
PAW double counting = 5347.14118333 -5285.62388014
entropy T*S EENTRO = 0.02187273
eigenvalues EBANDS = -564.57624839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20097244 eV
energy without entropy = -89.22284516 energy(sigma->0) = -89.20826335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1419969E-02 (-0.2133833E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0423494 magnetization
Broyden mixing:
rms(total) = 0.11884E-01 rms(broyden)= 0.11882E-01
rms(prec ) = 0.25026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
3.0777 2.5488 1.4754 0.9277 1.2385 1.0944 1.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2957.05838202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06060700
PAW double counting = 5353.80500402 -5292.28570854
entropy T*S EENTRO = 0.02166186
eigenvalues EBANDS = -562.24389063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20239241 eV
energy without entropy = -89.22405426 energy(sigma->0) = -89.20961302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 740
total energy-change (2. order) :-0.5501771E-02 (-0.5140412E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0403649 magnetization
Broyden mixing:
rms(total) = 0.10092E-01 rms(broyden)= 0.10085E-01
rms(prec ) = 0.15729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6186
3.4001 2.4164 2.0938 1.1100 1.1100 0.9251 0.9467 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2959.39046638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09291554
PAW double counting = 5352.86663407 -5291.33823099
entropy T*S EENTRO = 0.02133902
eigenvalues EBANDS = -559.95840137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20789418 eV
energy without entropy = -89.22923320 energy(sigma->0) = -89.21500718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1992133E-02 (-0.1018838E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0405623 magnetization
Broyden mixing:
rms(total) = 0.52460E-02 rms(broyden)= 0.52448E-02
rms(prec ) = 0.92837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
3.8669 2.4757 2.3280 1.0744 1.0744 1.1415 1.1415 0.9237 0.8177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2959.89537029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10364598
PAW double counting = 5355.27789536 -5293.74938484
entropy T*S EENTRO = 0.02148031
eigenvalues EBANDS = -559.46646875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20988631 eV
energy without entropy = -89.23136662 energy(sigma->0) = -89.21704641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2906039E-02 (-0.1711996E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0411228 magnetization
Broyden mixing:
rms(total) = 0.59951E-02 rms(broyden)= 0.59900E-02
rms(prec ) = 0.85578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
5.3320 2.7408 2.2192 1.3900 1.0761 1.0761 0.9487 0.9487 0.9518 0.9518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2960.18511093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09846927
PAW double counting = 5353.02841583 -5291.49993014
entropy T*S EENTRO = 0.02163114
eigenvalues EBANDS = -559.17458343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21279235 eV
energy without entropy = -89.23442349 energy(sigma->0) = -89.22000273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.1024176E-02 (-0.2235320E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0409256 magnetization
Broyden mixing:
rms(total) = 0.31345E-02 rms(broyden)= 0.31342E-02
rms(prec ) = 0.46931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7944
5.7150 2.6752 2.5384 1.5861 1.0355 1.0355 1.1089 1.1089 1.1816 0.9394
0.8142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2960.25497763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09314594
PAW double counting = 5352.27402642 -5290.74553859
entropy T*S EENTRO = 0.02157842
eigenvalues EBANDS = -559.10036701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21381652 eV
energy without entropy = -89.23539494 energy(sigma->0) = -89.22100933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1273831E-02 (-0.3769132E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0408767 magnetization
Broyden mixing:
rms(total) = 0.16809E-02 rms(broyden)= 0.16774E-02
rms(prec ) = 0.24515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
6.7401 3.2131 2.6145 2.0179 0.9878 0.9878 1.2408 1.0840 1.0840 0.9826
0.9514 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2960.36097942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09371152
PAW double counting = 5353.85009584 -5292.32235075
entropy T*S EENTRO = 0.02154069
eigenvalues EBANDS = -558.99542415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21509036 eV
energy without entropy = -89.23663105 energy(sigma->0) = -89.22227059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4510568E-03 (-0.5634069E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0408809 magnetization
Broyden mixing:
rms(total) = 0.18961E-02 rms(broyden)= 0.18958E-02
rms(prec ) = 0.24331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9199
7.0281 3.6627 2.5598 2.1950 1.4556 1.0060 1.0060 1.0680 1.0680 1.0709
1.0709 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2960.30913326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08976939
PAW double counting = 5353.97617221 -5292.44859626
entropy T*S EENTRO = 0.02155715
eigenvalues EBANDS = -559.04362656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21554141 eV
energy without entropy = -89.23709856 energy(sigma->0) = -89.22272713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1596780E-03 (-0.2142305E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0408596 magnetization
Broyden mixing:
rms(total) = 0.83980E-03 rms(broyden)= 0.83956E-03
rms(prec ) = 0.11148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
7.2783 4.0484 2.4885 2.4885 1.7215 1.0417 1.0417 1.1160 1.1160 1.0795
1.0795 1.0655 0.9290 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2960.29718759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08891346
PAW double counting = 5353.91906620 -5292.39117729
entropy T*S EENTRO = 0.02157824
eigenvalues EBANDS = -559.05521004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21570109 eV
energy without entropy = -89.23727933 energy(sigma->0) = -89.22289384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.1076762E-03 (-0.4457356E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0408733 magnetization
Broyden mixing:
rms(total) = 0.79426E-03 rms(broyden)= 0.79330E-03
rms(prec ) = 0.99966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
7.5303 4.1305 2.5537 2.5537 1.7136 1.0563 1.0563 1.3578 1.1277 1.1277
1.1181 1.1181 0.8724 0.8724 0.9165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2960.28491714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08877166
PAW double counting = 5353.90746283 -5292.37940615
entropy T*S EENTRO = 0.02159754
eigenvalues EBANDS = -559.06763342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21580877 eV
energy without entropy = -89.23740630 energy(sigma->0) = -89.22300795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2209067E-04 (-0.3411891E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0408755 magnetization
Broyden mixing:
rms(total) = 0.43790E-03 rms(broyden)= 0.43785E-03
rms(prec ) = 0.54929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9502
7.7109 4.3950 2.6583 2.6583 1.8965 1.5704 1.0902 1.0902 1.1349 1.1349
1.0943 1.0943 0.9547 0.9547 0.9101 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2960.28433963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08880014
PAW double counting = 5353.81307406 -5292.28508740
entropy T*S EENTRO = 0.02158860
eigenvalues EBANDS = -559.06818255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21583086 eV
energy without entropy = -89.23741946 energy(sigma->0) = -89.22302706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.1532349E-04 (-0.3795668E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0408799 magnetization
Broyden mixing:
rms(total) = 0.15935E-03 rms(broyden)= 0.15917E-03
rms(prec ) = 0.21033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
7.8151 4.7184 2.9269 2.5359 2.0541 1.6930 1.1416 1.1416 1.0657 1.0657
1.0961 1.0961 0.9664 0.9664 0.9709 0.9709 0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2960.28304116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08876845
PAW double counting = 5353.72353755 -5292.19556099
entropy T*S EENTRO = 0.02158530
eigenvalues EBANDS = -559.06945126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21584618 eV
energy without entropy = -89.23743149 energy(sigma->0) = -89.22304128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.3879813E-05 (-0.1050928E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0408799 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.86316473
-Hartree energ DENC = -2960.28446780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08884189
PAW double counting = 5353.69551449 -5292.16754732
entropy T*S EENTRO = 0.02158334
eigenvalues EBANDS = -559.06809058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21585006 eV
energy without entropy = -89.23743340 energy(sigma->0) = -89.22304451
--------------------------------------------------------------------------------------------------------
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 -79.4633 2 -79.2914 3 -79.9329 4 -79.9100 5 -93.1183
6 -93.1462 7 -93.4022 8 -92.7982 9 -39.5820 10 -39.5066
11 -39.4381 12 -39.3657 13 -40.1754 14 -40.2082 15 -39.3313
16 -39.0570 17 -39.4507 18 -44.2072
E-fermi : -5.4328 XC(G=0): -2.6324 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3493 2.00000
2 -23.9298 2.00000
3 -23.4922 2.00000
4 -22.9123 2.00000
5 -14.3233 2.00000
6 -13.3012 2.00000
7 -12.7746 2.00000
8 -11.5697 2.00000
9 -10.4733 2.00000
10 -10.0950 2.00000
11 -9.4551 2.00000
12 -9.2423 2.00000
13 -8.7529 2.00000
14 -8.6340 2.00000
15 -8.3618 2.00000
16 -8.0734 2.00000
17 -7.8642 2.00000
18 -7.3137 2.00000
19 -7.2206 2.00000
20 -6.8902 2.00000
21 -6.8169 2.00000
22 -6.2733 2.00000
23 -6.0588 2.00009
24 -5.7565 2.04440
25 -5.5862 1.96229
26 -0.4286 -0.00000
27 0.0687 0.00000
28 0.2732 0.00000
29 0.6379 0.00000
30 0.6787 0.00000
31 1.1210 0.00000
32 1.3420 0.00000
33 1.4701 0.00000
34 1.6391 0.00000
35 1.6832 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3497 2.00000
2 -23.9304 2.00000
3 -23.4927 2.00000
4 -22.9128 2.00000
5 -14.3236 2.00000
6 -13.3015 2.00000
7 -12.7749 2.00000
8 -11.5702 2.00000
9 -10.4719 2.00000
10 -10.0962 2.00000
11 -9.4559 2.00000
12 -9.2436 2.00000
13 -8.7521 2.00000
14 -8.6346 2.00000
15 -8.3621 2.00000
16 -8.0741 2.00000
17 -7.8654 2.00000
18 -7.3142 2.00000
19 -7.2221 2.00000
20 -6.8917 2.00000
21 -6.8189 2.00000
22 -6.2710 2.00000
23 -6.0597 2.00009
24 -5.7584 2.04352
25 -5.5886 1.96906
26 -0.4128 -0.00000
27 0.2001 0.00000
28 0.3140 0.00000
29 0.6039 0.00000
30 0.6895 0.00000
31 0.9070 0.00000
32 1.1322 0.00000
33 1.4917 0.00000
34 1.6341 0.00000
35 1.7083 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3498 2.00000
2 -23.9303 2.00000
3 -23.4927 2.00000
4 -22.9128 2.00000
5 -14.3226 2.00000
6 -13.3022 2.00000
7 -12.7772 2.00000
8 -11.5691 2.00000
9 -10.4683 2.00000
10 -10.0953 2.00000
11 -9.4564 2.00000
12 -9.2517 2.00000
13 -8.7526 2.00000
14 -8.6331 2.00000
15 -8.3642 2.00000
16 -8.0762 2.00000
17 -7.8640 2.00000
18 -7.3126 2.00000
19 -7.2172 2.00000
20 -6.8865 2.00000
21 -6.8148 2.00000
22 -6.2743 2.00000
23 -6.0598 2.00009
24 -5.7659 2.04012
25 -5.5811 1.94722
26 -0.3920 -0.00000
27 0.0551 0.00000
28 0.2385 0.00000
29 0.6222 0.00000
30 0.8396 0.00000
31 0.8718 0.00000
32 1.2519 0.00000
33 1.3981 0.00000
34 1.5267 0.00000
35 1.7266 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3498 2.00000
2 -23.9304 2.00000
3 -23.4926 2.00000
4 -22.9128 2.00000
5 -14.3237 2.00000
6 -13.3013 2.00000
7 -12.7750 2.00000
8 -11.5703 2.00000
9 -10.4729 2.00000
10 -10.0958 2.00000
11 -9.4558 2.00000
12 -9.2425 2.00000
13 -8.7528 2.00000
14 -8.6357 2.00000
15 -8.3617 2.00000
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17 -7.8656 2.00000
18 -7.3141 2.00000
19 -7.2209 2.00000
20 -6.8912 2.00000
21 -6.8173 2.00000
22 -6.2756 2.00000
23 -6.0596 2.00009
24 -5.7561 2.04460
25 -5.5869 1.96433
26 -0.4295 -0.00000
27 0.1581 0.00000
28 0.3183 0.00000
29 0.5403 0.00000
30 0.7992 0.00000
31 1.0237 0.00000
32 1.1947 0.00000
33 1.3798 0.00000
34 1.5045 0.00000
35 1.7235 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3498 2.00000
2 -23.9303 2.00000
3 -23.4926 2.00000
4 -22.9128 2.00000
5 -14.3225 2.00000
6 -13.3022 2.00000
7 -12.7772 2.00000
8 -11.5693 2.00000
9 -10.4666 2.00000
10 -10.0958 2.00000
11 -9.4568 2.00000
12 -9.2524 2.00000
13 -8.7513 2.00000
14 -8.6330 2.00000
15 -8.3639 2.00000
16 -8.0763 2.00000
17 -7.8648 2.00000
18 -7.3121 2.00000
19 -7.2178 2.00000
20 -6.8870 2.00000
21 -6.8162 2.00000
22 -6.2711 2.00000
23 -6.0601 2.00009
24 -5.7672 2.03954
25 -5.5831 1.95319
26 -0.3849 -0.00000
27 0.1438 0.00000
28 0.3124 0.00000
29 0.5654 0.00000
30 0.8433 0.00000
31 1.0063 0.00000
32 1.1141 0.00000
33 1.2524 0.00000
34 1.4287 0.00000
35 1.6179 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3497 2.00000
2 -23.9304 2.00000
3 -23.4926 2.00000
4 -22.9128 2.00000
5 -14.3226 2.00000
6 -13.3021 2.00000
7 -12.7772 2.00000
8 -11.5692 2.00000
9 -10.4677 2.00000
10 -10.0955 2.00000
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12 -9.2514 2.00000
13 -8.7521 2.00000
14 -8.6344 2.00000
15 -8.3636 2.00000
16 -8.0764 2.00000
17 -7.8646 2.00000
18 -7.3120 2.00000
19 -7.2168 2.00000
20 -6.8865 2.00000
21 -6.8144 2.00000
22 -6.2757 2.00000
23 -6.0599 2.00009
24 -5.7650 2.04053
25 -5.5810 1.94674
26 -0.4024 -0.00000
27 0.0817 0.00000
28 0.3252 0.00000
29 0.6551 0.00000
30 0.8592 0.00000
31 0.9232 0.00000
32 1.1854 0.00000
33 1.2951 0.00000
34 1.4144 0.00000
35 1.5243 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3498 2.00000
2 -23.9303 2.00000
3 -23.4927 2.00000
4 -22.9127 2.00000
5 -14.3236 2.00000
6 -13.3015 2.00000
7 -12.7749 2.00000
8 -11.5704 2.00000
9 -10.4713 2.00000
10 -10.0964 2.00000
11 -9.4563 2.00000
12 -9.2433 2.00000
13 -8.7515 2.00000
14 -8.6357 2.00000
15 -8.3614 2.00000
16 -8.0743 2.00000
17 -7.8661 2.00000
18 -7.3138 2.00000
19 -7.2215 2.00000
20 -6.8918 2.00000
21 -6.8188 2.00000
22 -6.2726 2.00000
23 -6.0595 2.00009
24 -5.7576 2.04393
25 -5.5886 1.96891
26 -0.4162 -0.00000
27 0.2247 0.00000
28 0.3666 0.00000
29 0.6197 0.00000
30 0.8543 0.00000
31 0.8997 0.00000
32 1.1045 0.00000
33 1.3088 0.00000
34 1.5452 0.00000
35 1.6164 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3493 2.00000
2 -23.9299 2.00000
3 -23.4922 2.00000
4 -22.9124 2.00000
5 -14.3224 2.00000
6 -13.3020 2.00000
7 -12.7768 2.00000
8 -11.5690 2.00000
9 -10.4659 2.00000
10 -10.0956 2.00000
11 -9.4568 2.00000
12 -9.2519 2.00000
13 -8.7506 2.00000
14 -8.6339 2.00000
15 -8.3628 2.00000
16 -8.0762 2.00000
17 -7.8649 2.00000
18 -7.3111 2.00000
19 -7.2167 2.00000
20 -6.8864 2.00000
21 -6.8154 2.00000
22 -6.2722 2.00000
23 -6.0594 2.00009
24 -5.7659 2.04012
25 -5.5823 1.95082
26 -0.3929 -0.00000
27 0.1543 0.00000
28 0.3554 0.00000
29 0.5857 0.00000
30 0.9554 0.00000
31 1.0679 0.00000
32 1.2078 0.00000
33 1.2390 0.00000
34 1.3626 0.00000
35 1.5963 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
13.642 -16.712 -0.050 -0.022 0.007 0.063 0.027 -0.009
-16.712 20.504 0.064 0.028 -0.010 -0.081 -0.035 0.012
-0.050 0.064 -10.212 0.013 -0.036 12.609 -0.017 0.048
-0.022 0.028 0.013 -10.210 0.062 -0.017 12.606 -0.082
0.007 -0.010 -0.036 0.062 -10.292 0.048 -0.082 12.715
0.063 -0.081 12.609 -0.017 0.048 -15.486 0.023 -0.064
0.027 -0.035 -0.017 12.606 -0.082 0.023 -15.482 0.111
-0.009 0.012 0.048 -0.082 12.715 -0.064 0.111 -15.629
total augmentation occupancy for first ion, spin component: 1
2.991 0.562 0.172 0.074 -0.025 0.070 0.030 -0.010
0.562 0.139 0.165 0.070 -0.024 0.032 0.014 -0.004
0.172 0.165 2.264 -0.019 0.067 0.286 -0.016 0.049
0.074 0.070 -0.019 2.281 -0.116 -0.016 0.287 -0.084
-0.025 -0.024 0.067 -0.116 2.433 0.049 -0.084 0.397
0.070 0.032 0.286 -0.016 0.049 0.041 -0.005 0.014
0.030 0.014 -0.016 0.287 -0.084 -0.005 0.042 -0.023
-0.010 -0.004 0.049 -0.084 0.397 0.014 -0.023 0.073
------------------------ 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 -78.69667 1244.51437 -177.95666 -109.19572 -68.32070 -668.18242
Hartree 700.14289 1618.49863 641.64832 -61.60808 -43.04399 -472.54097
E(xc) -203.83798 -202.59209 -203.85284 -0.10902 -0.27474 -0.60254
Local -1211.57599 -3401.01472 -1058.96994 165.87357 106.09528 1126.00678
n-local 14.68937 13.73851 15.41752 -2.25426 1.45769 1.84210
augment 8.11474 5.81065 8.21397 0.66700 0.26835 0.48365
Kinetic 760.53096 703.25881 765.21846 10.37404 6.17965 12.58749
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0996246 -10.2527789 -2.7481219 3.7475221 2.3615486 -0.4059084
in kB -4.9661482 -16.4267700 -4.4029786 6.0041950 3.7836196 -0.6503372
external PRESSURE = -8.5986323 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
-----------------------------------------------------------------------------------------------
-.407E+02 0.192E+03 0.642E+02 0.437E+02 -.212E+03 -.731E+02 -.312E+01 0.208E+02 0.895E+01 0.439E-03 -.203E-03 -.234E-03
-.701E+02 -.348E+02 0.138E+03 0.672E+02 0.332E+02 -.149E+03 0.264E+01 0.830E+00 0.111E+02 0.326E-03 -.171E-03 -.497E-04
0.412E+02 0.544E+02 -.148E+03 -.301E+02 -.556E+02 0.157E+03 -.111E+02 0.170E+01 -.876E+01 -.135E-03 -.713E-04 -.292E-04
0.617E+02 -.124E+03 -.774E+01 -.482E+02 0.104E+03 -.361E+01 -.137E+02 0.187E+02 0.125E+02 0.214E-03 0.113E-03 -.146E-04
0.115E+03 0.141E+03 -.183E+02 -.118E+03 -.143E+03 0.171E+02 0.232E+01 0.131E+01 0.560E+00 -.858E-04 -.162E-03 -.195E-04
-.165E+03 0.501E+02 0.433E+02 0.169E+03 -.537E+02 -.414E+02 -.387E+01 0.426E+01 -.203E+01 0.269E-03 -.291E-03 -.563E-04
0.101E+03 -.630E+02 -.142E+03 -.103E+03 0.628E+02 0.147E+03 0.354E+01 0.711E+00 -.642E+01 -.493E-04 0.294E-04 0.954E-04
-.264E+02 -.130E+03 0.596E+02 0.332E+02 0.137E+03 -.607E+02 -.638E+01 -.693E+01 0.617E+00 0.423E-04 0.429E-03 -.890E-04
0.103E+02 0.405E+02 -.285E+02 -.103E+02 -.426E+02 0.302E+02 0.402E-01 0.249E+01 -.175E+01 -.174E-04 -.415E-04 -.285E-04
0.450E+02 0.162E+02 0.265E+02 -.473E+02 -.163E+02 -.283E+02 0.239E+01 0.982E-01 0.196E+01 -.182E-04 -.361E-04 0.302E-05
-.319E+02 0.252E+02 0.341E+02 0.329E+02 -.262E+02 -.361E+02 -.137E+01 0.169E+01 0.205E+01 0.218E-04 -.348E-04 0.112E-04
-.441E+02 0.563E+01 -.278E+02 0.457E+02 -.526E+01 0.298E+02 -.193E+01 -.226E-01 -.229E+01 0.943E-05 -.274E-04 -.570E-04
0.514E+02 -.478E+01 -.156E+02 -.556E+02 0.471E+01 0.157E+02 0.342E+01 0.210E+00 -.658E-01 -.175E-04 -.174E-04 0.251E-04
-.863E+01 -.159E+02 -.500E+02 0.105E+02 0.170E+02 0.539E+02 -.160E+01 -.784E+00 -.303E+01 -.790E-06 0.207E-04 0.201E-04
0.187E+02 -.350E+02 0.252E+02 -.200E+02 0.358E+02 -.257E+02 0.187E+01 -.164E+01 0.328E+00 0.726E-04 0.535E-04 -.120E-04
-.184E+02 -.240E+02 0.387E+02 0.199E+02 0.249E+02 -.413E+02 -.111E+01 -.894E+00 0.267E+01 0.122E-04 0.691E-04 0.316E-05
-.354E+02 -.272E+02 -.249E+02 0.372E+02 0.283E+02 0.277E+02 -.160E+01 -.631E+00 -.270E+01 -.295E-04 0.421E-04 -.530E-04
0.248E+02 -.995E+02 0.174E+02 -.261E+02 0.107E+03 -.195E+02 0.913E+00 -.794E+01 0.244E+01 0.343E-04 0.805E-04 -.159E-04
-----------------------------------------------------------------------------------------------
0.287E+02 -.340E+02 -.161E+02 0.000E+00 0.284E-13 0.497E-13 -.287E+02 0.340E+02 0.161E+02 0.109E-02 -.219E-03 -.500E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69882 2.27524 4.82783 -0.075207 0.294258 0.068052
5.37864 4.78388 3.91422 -0.237091 -0.763469 0.284716
3.32297 3.75423 6.59311 -0.017206 0.486190 0.434418
3.28904 6.28927 5.78235 -0.297389 -1.627549 1.153255
3.32492 2.38027 5.73331 0.031743 -0.902177 -0.657656
5.95339 3.25303 4.36605 -0.250409 0.577945 -0.077398
2.76652 5.23367 7.02663 0.740919 0.497421 -1.835308
5.09257 6.45488 4.03680 0.423728 -0.124672 -0.483416
3.29859 1.15703 6.61800 0.011220 0.403694 -0.046296
2.15409 2.34456 4.79659 0.065622 0.074618 0.147204
6.64694 2.43876 3.28188 -0.361105 0.699599 0.076410
6.92602 3.30603 5.52649 -0.296152 0.349955 -0.260635
1.32216 5.16410 7.06758 -0.789938 0.143581 0.104548
3.40383 5.56682 8.26984 0.315747 0.314254 0.837326
3.84565 7.42060 3.94719 0.538927 -0.894133 -0.207335
5.67615 6.89852 2.73191 0.349525 0.006153 0.065788
5.83648 6.78931 5.26415 0.218942 0.445837 0.027351
3.16408 7.21498 5.52663 -0.371876 0.018495 0.368977
-----------------------------------------------------------------------------------
total drift: 0.006694 0.006678 -0.014413
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2158500606 eV
energy without entropy= -89.2374334025 energy(sigma->0) = -89.22304451
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.961 0.005 4.206
2 1.230 2.936 0.004 4.169
3 1.232 2.991 0.004 4.228
4 1.238 2.952 0.008 4.198
5 0.669 0.956 0.312 1.937
6 0.662 0.908 0.274 1.844
7 0.677 0.954 0.286 1.917
8 0.676 0.909 0.193 1.778
9 0.150 0.001 0.000 0.150
10 0.151 0.001 0.000 0.152
11 0.147 0.001 0.000 0.148
12 0.149 0.001 0.000 0.150
13 0.157 0.001 0.000 0.158
14 0.158 0.001 0.000 0.159
15 0.145 0.001 0.000 0.146
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.14 15.58 1.09 25.80
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.751
User time (sec): 161.839
System time (sec): 0.912
Elapsed time (sec): 162.901
Maximum memory used (kb): 889536.
Average memory used (kb): N/A
Minor page faults: 178641
Major page faults: 0
Voluntary context switches: 3869