./iterations/neb0_image07_iter213_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 06:26:03
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 0.474 0.228 0.496- 5 1.64 6 1.65
2 0.598 0.461 0.424- 6 1.64 8 1.64
3 0.308 0.348 0.677- 5 1.65 7 1.65
4 0.351 0.549 0.502- 7 1.64 8 1.66
5 0.334 0.216 0.581- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.301 0.453- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.291 0.511 0.650- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.496 0.590 0.434- 16 1.49 17 1.49 2 1.64 4 1.66
9 0.344 0.098 0.671- 5 1.48
10 0.222 0.205 0.484- 5 1.49
11 0.660 0.234 0.327- 6 1.49
12 0.716 0.288 0.563- 6 1.49
13 0.148 0.551 0.649- 7 1.49
14 0.368 0.580 0.758- 7 1.49
15 0.343 0.920 0.503- 18 0.75
16 0.469 0.636 0.295- 8 1.49
17 0.559 0.693 0.521- 8 1.49
18 0.314 0.863 0.543- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474107050 0.228497150 0.496281290
0.597845640 0.461440900 0.424289940
0.308364450 0.348439870 0.676751350
0.351357950 0.548676830 0.502260040
0.334381900 0.216404940 0.581324590
0.615892410 0.300549260 0.452568270
0.291054360 0.510753510 0.650497280
0.496301250 0.590339300 0.433877860
0.343751130 0.098291920 0.670815830
0.221829470 0.204610020 0.484128810
0.660063660 0.233787020 0.326850420
0.715512340 0.287714220 0.562939950
0.147765720 0.550604750 0.648630390
0.367682430 0.579885580 0.758025520
0.342537550 0.919939790 0.503257880
0.469453070 0.635909200 0.295021260
0.558520540 0.693461080 0.521029060
0.313665020 0.863212500 0.542508060
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)
0.47410705 0.22849715 0.49628129
0.59784564 0.46144090 0.42428994
0.30836445 0.34843987 0.67675135
0.35135795 0.54867683 0.50226004
0.33438190 0.21640494 0.58132459
0.61589241 0.30054926 0.45256827
0.29105436 0.51075351 0.65049728
0.49630125 0.59033930 0.43387786
0.34375113 0.09829192 0.67081583
0.22182947 0.20461002 0.48412881
0.66006366 0.23378702 0.32685042
0.71551234 0.28771422 0.56293995
0.14776572 0.55060475 0.64863039
0.36768243 0.57988558 0.75802552
0.34253755 0.91993979 0.50325788
0.46945307 0.63590920 0.29502126
0.55852054 0.69346108 0.52102906
0.31366502 0.86321250 0.54250806
position of ions in cartesian coordinates (Angst):
4.74107050 2.28497150 4.96281290
5.97845640 4.61440900 4.24289940
3.08364450 3.48439870 6.76751350
3.51357950 5.48676830 5.02260040
3.34381900 2.16404940 5.81324590
6.15892410 3.00549260 4.52568270
2.91054360 5.10753510 6.50497280
4.96301250 5.90339300 4.33877860
3.43751130 0.98291920 6.70815830
2.21829470 2.04610020 4.84128810
6.60063660 2.33787020 3.26850420
7.15512340 2.87714220 5.62939950
1.47765720 5.50604750 6.48630390
3.67682430 5.79885580 7.58025520
3.42537550 9.19939790 5.03257880
4.69453070 6.35909200 2.95021260
5.58520540 6.93461080 5.21029060
3.13665020 8.63212500 5.42508060
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4065 (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) : 0.3706898E+03 (-0.1431971E+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 = 1093.03619302
-Hartree energ DENC = -2885.34881414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11348578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00153299
eigenvalues EBANDS = -269.83438485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.68976480 eV
energy without entropy = 370.69129780 energy(sigma->0) = 370.69027580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3670752E+03 (-0.3550392E+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 = 1093.03619302
-Hartree energ DENC = -2885.34881414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11348578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01179175
eigenvalues EBANDS = -636.92291772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.61455669 eV
energy without entropy = 3.60276494 energy(sigma->0) = 3.61062610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1002783E+03 (-0.9998368E+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 = 1093.03619302
-Hartree energ DENC = -2885.34881414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11348578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01513232
eigenvalues EBANDS = -737.20455957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66374460 eV
energy without entropy = -96.67887691 energy(sigma->0) = -96.66878870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4405109E+01 (-0.4393368E+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 = 1093.03619302
-Hartree energ DENC = -2885.34881414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11348578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01873406
eigenvalues EBANDS = -741.61327029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06885358 eV
energy without entropy = -101.08758764 energy(sigma->0) = -101.07509827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8787952E-01 (-0.8782570E-01)
number of electron 50.0000026 magnetization
augmentation part 2.6905369 magnetization
Broyden mixing:
rms(total) = 0.22580E+01 rms(broyden)= 0.22571E+01
rms(prec ) = 0.27604E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -2885.34881414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11348578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01840516
eigenvalues EBANDS = -741.70082091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15673310 eV
energy without entropy = -101.17513826 energy(sigma->0) = -101.16286816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8590317E+01 (-0.3075221E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1208183 magnetization
Broyden mixing:
rms(total) = 0.11815E+01 rms(broyden)= 0.11811E+01
rms(prec ) = 0.13134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -2986.60014490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91428699
PAW double counting = 3141.32332692 -3079.69397261
entropy T*S EENTRO = 0.01968070
eigenvalues EBANDS = -637.20093699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56641567 eV
energy without entropy = -92.58609637 energy(sigma->0) = -92.57297590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8425811E+00 (-0.1737881E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0356090 magnetization
Broyden mixing:
rms(total) = 0.47937E+00 rms(broyden)= 0.47931E+00
rms(prec ) = 0.58301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1155 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3012.67770324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05844449
PAW double counting = 4827.31197925 -4765.79653738
entropy T*S EENTRO = 0.01801784
eigenvalues EBANDS = -612.30937974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72383455 eV
energy without entropy = -91.74185239 energy(sigma->0) = -91.72984050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3724377E+00 (-0.5418564E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0561648 magnetization
Broyden mixing:
rms(total) = 0.16155E+00 rms(broyden)= 0.16154E+00
rms(prec ) = 0.22059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1951 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3028.15056119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34630672
PAW double counting = 5588.59709285 -5527.08923131
entropy T*S EENTRO = 0.01599073
eigenvalues EBANDS = -597.74233890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35139687 eV
energy without entropy = -91.36738760 energy(sigma->0) = -91.35672711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8103678E-01 (-0.1294936E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0569194 magnetization
Broyden mixing:
rms(total) = 0.41954E-01 rms(broyden)= 0.41934E-01
rms(prec ) = 0.84521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
2.4421 1.0914 1.0914 1.6824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3043.90632455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34796528
PAW double counting = 5885.87021039 -5824.41778317
entropy T*S EENTRO = 0.01555537
eigenvalues EBANDS = -582.85132763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27036008 eV
energy without entropy = -91.28591546 energy(sigma->0) = -91.27554521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8646206E-02 (-0.3986555E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0474170 magnetization
Broyden mixing:
rms(total) = 0.28498E-01 rms(broyden)= 0.28487E-01
rms(prec ) = 0.51866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
2.4903 2.4903 0.9595 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3053.46697234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71984151
PAW double counting = 5898.88161818 -5837.44033658
entropy T*S EENTRO = 0.01600645
eigenvalues EBANDS = -573.64321531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26171388 eV
energy without entropy = -91.27772033 energy(sigma->0) = -91.26704936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4412108E-02 (-0.1121934E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0539714 magnetization
Broyden mixing:
rms(total) = 0.14230E-01 rms(broyden)= 0.14222E-01
rms(prec ) = 0.29580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6221
2.7391 2.0533 1.6581 0.9650 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3055.06186406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64217190
PAW double counting = 5819.27081043 -5757.78568975
entropy T*S EENTRO = 0.01625887
eigenvalues EBANDS = -572.01915759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26612598 eV
energy without entropy = -91.28238485 energy(sigma->0) = -91.27154561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2892321E-02 (-0.2301977E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0535111 magnetization
Broyden mixing:
rms(total) = 0.92934E-02 rms(broyden)= 0.92928E-02
rms(prec ) = 0.18658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8072
3.7159 2.5660 2.0710 1.1498 1.1498 0.9652 1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3057.82474917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73939507
PAW double counting = 5840.62144738 -5779.13586577
entropy T*S EENTRO = 0.01612215
eigenvalues EBANDS = -569.35671218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26901830 eV
energy without entropy = -91.28514045 energy(sigma->0) = -91.27439235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3929921E-02 (-0.1678888E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0521227 magnetization
Broyden mixing:
rms(total) = 0.51474E-02 rms(broyden)= 0.51449E-02
rms(prec ) = 0.94230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7402
3.7904 2.4228 2.1971 0.9395 1.1296 1.1296 1.1563 1.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3059.67256889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75535662
PAW double counting = 5837.08014674 -5775.59116047
entropy T*S EENTRO = 0.01608699
eigenvalues EBANDS = -567.53215344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27294822 eV
energy without entropy = -91.28903522 energy(sigma->0) = -91.27831056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2631179E-02 (-0.5722795E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0528265 magnetization
Broyden mixing:
rms(total) = 0.34595E-02 rms(broyden)= 0.34578E-02
rms(prec ) = 0.63072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
5.1608 2.5022 2.4225 1.1358 1.1358 0.9241 1.1907 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3059.97885942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75338514
PAW double counting = 5838.80600916 -5777.31728342
entropy T*S EENTRO = 0.01633529
eigenvalues EBANDS = -567.22651037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27557940 eV
energy without entropy = -91.29191469 energy(sigma->0) = -91.28102450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2025191E-02 (-0.3597774E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0518682 magnetization
Broyden mixing:
rms(total) = 0.31526E-02 rms(broyden)= 0.31512E-02
rms(prec ) = 0.47000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8831
5.8460 2.7335 2.1793 1.9735 1.1229 1.1229 0.9418 0.9418 0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3060.38938481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76176571
PAW double counting = 5844.26365412 -5782.77864721
entropy T*S EENTRO = 0.01634165
eigenvalues EBANDS = -566.82267827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27760459 eV
energy without entropy = -91.29394624 energy(sigma->0) = -91.28305181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9314134E-03 (-0.1461279E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0518298 magnetization
Broyden mixing:
rms(total) = 0.14082E-02 rms(broyden)= 0.14071E-02
rms(prec ) = 0.24326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9789
6.7487 3.0395 2.5023 1.9171 0.9433 1.1084 1.1084 1.1698 1.1698 1.0302
1.0302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3060.36144891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75487014
PAW double counting = 5841.82757372 -5780.34159199
entropy T*S EENTRO = 0.01624777
eigenvalues EBANDS = -566.84553096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27853601 eV
energy without entropy = -91.29478378 energy(sigma->0) = -91.28395193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7780362E-03 (-0.1111573E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0521691 magnetization
Broyden mixing:
rms(total) = 0.14100E-02 rms(broyden)= 0.14094E-02
rms(prec ) = 0.18727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9705
7.0032 3.3364 2.4623 2.2190 1.4837 1.1474 1.1474 0.9837 0.9837 0.9134
0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3060.30027068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75131154
PAW double counting = 5841.38303147 -5779.89576189
entropy T*S EENTRO = 0.01621749
eigenvalues EBANDS = -566.90518621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27931404 eV
energy without entropy = -91.29553154 energy(sigma->0) = -91.28471988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2102647E-03 (-0.1560796E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0522278 magnetization
Broyden mixing:
rms(total) = 0.91056E-03 rms(broyden)= 0.91047E-03
rms(prec ) = 0.11886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0228
7.3107 3.7132 2.5071 2.5071 1.5838 1.0862 1.0862 1.1869 1.1869 1.1367
1.1367 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3060.27806083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74919290
PAW double counting = 5839.60664823 -5778.11909389
entropy T*S EENTRO = 0.01624833
eigenvalues EBANDS = -566.92580326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27952431 eV
energy without entropy = -91.29577264 energy(sigma->0) = -91.28494042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.1481179E-03 (-0.4579640E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0520950 magnetization
Broyden mixing:
rms(total) = 0.78638E-03 rms(broyden)= 0.78545E-03
rms(prec ) = 0.10156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0158
7.4741 4.2790 2.4914 2.4914 1.9667 1.1195 1.1195 1.1550 1.1550 1.1003
1.1003 0.9472 0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3060.27428644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74928751
PAW double counting = 5839.85407407 -5778.36670311
entropy T*S EENTRO = 0.01628335
eigenvalues EBANDS = -566.92967203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27967243 eV
energy without entropy = -91.29595578 energy(sigma->0) = -91.28510021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2388583E-04 (-0.5633659E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0520981 magnetization
Broyden mixing:
rms(total) = 0.32550E-03 rms(broyden)= 0.32538E-03
rms(prec ) = 0.42719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
7.7380 4.4346 2.7534 2.3411 1.9515 1.1393 1.1393 1.0781 1.0781 1.1552
1.1552 0.9386 0.9386 1.0233 1.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3060.27514898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74979038
PAW double counting = 5840.18473822 -5778.69732467
entropy T*S EENTRO = 0.01625120
eigenvalues EBANDS = -566.92934669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27969631 eV
energy without entropy = -91.29594752 energy(sigma->0) = -91.28511338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1485840E-04 (-0.4716826E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0520422 magnetization
Broyden mixing:
rms(total) = 0.11498E-03 rms(broyden)= 0.11451E-03
rms(prec ) = 0.17998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
7.8528 4.6781 2.6331 2.6331 1.8643 1.8643 1.1462 1.1462 1.1039 1.1039
1.1294 1.1294 0.9290 0.9290 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3060.28258323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75030552
PAW double counting = 5840.26059796 -5778.77335595
entropy T*S EENTRO = 0.01625300
eigenvalues EBANDS = -566.92227269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27971117 eV
energy without entropy = -91.29596417 energy(sigma->0) = -91.28512884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.1680899E-04 (-0.2320583E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0520618 magnetization
Broyden mixing:
rms(total) = 0.11674E-03 rms(broyden)= 0.11664E-03
rms(prec ) = 0.15294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0149
8.0005 4.9809 2.9656 2.7040 2.3760 1.9472 1.1080 1.1080 1.1446 1.1446
1.0391 1.0391 1.0167 1.0167 0.9408 0.9408 0.7811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3060.27691017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75001056
PAW double counting = 5840.23375528 -5778.74655594
entropy T*S EENTRO = 0.01624652
eigenvalues EBANDS = -566.92761845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27972798 eV
energy without entropy = -91.29597450 energy(sigma->0) = -91.28514349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2317354E-05 (-0.7102977E-07)
number of electron 50.0000022 magnetization
augmentation part 2.0520618 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.03619302
-Hartree energ DENC = -3060.27680706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75001861
PAW double counting = 5840.28012029 -5778.79293201
entropy T*S EENTRO = 0.01624477
eigenvalues EBANDS = -566.92771913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27973030 eV
energy without entropy = -91.29597507 energy(sigma->0) = -91.28514522
--------------------------------------------------------------------------------------------------------
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 -79.7269 2 -79.7392 3 -79.6558 4 -79.7571 5 -93.1045
6 -93.1964 7 -93.1649 8 -93.1922 9 -39.6394 10 -39.6066
11 -39.6757 12 -39.6567 13 -39.7457 14 -39.7319 15 -40.5835
16 -39.7494 17 -39.7340 18 -40.5699
E-fermi : -5.7184 XC(G=0): -2.5804 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3311 2.00000
2 -23.8025 2.00000
3 -23.7770 2.00000
4 -23.2509 2.00000
5 -14.2205 2.00000
6 -13.0765 2.00000
7 -12.9727 2.00000
8 -11.0335 2.00000
9 -10.3578 2.00000
10 -9.6223 2.00000
11 -9.3597 2.00000
12 -9.3213 2.00000
13 -9.1784 2.00000
14 -9.0148 2.00000
15 -8.7295 2.00000
16 -8.6544 2.00000
17 -8.0987 2.00000
18 -7.6728 2.00000
19 -7.5231 2.00000
20 -7.2316 2.00000
21 -7.0459 2.00000
22 -6.8966 2.00000
23 -6.2805 2.00052
24 -6.1227 2.01489
25 -5.8753 1.97182
26 0.1767 0.00000
27 0.3596 0.00000
28 0.5223 0.00000
29 0.5922 0.00000
30 0.7243 0.00000
31 1.1742 0.00000
32 1.3828 0.00000
33 1.5134 0.00000
34 1.5360 0.00000
35 1.7487 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3316 2.00000
2 -23.8030 2.00000
3 -23.7773 2.00000
4 -23.2515 2.00000
5 -14.2207 2.00000
6 -13.0769 2.00000
7 -12.9731 2.00000
8 -11.0339 2.00000
9 -10.3565 2.00000
10 -9.6236 2.00000
11 -9.3594 2.00000
12 -9.3223 2.00000
13 -9.1808 2.00000
14 -9.0149 2.00000
15 -8.7287 2.00000
16 -8.6555 2.00000
17 -8.0990 2.00000
18 -7.6742 2.00000
19 -7.5245 2.00000
20 -7.2318 2.00000
21 -7.0469 2.00000
22 -6.8972 2.00000
23 -6.2804 2.00052
24 -6.1217 2.01515
25 -5.8809 1.98646
26 0.2966 0.00000
27 0.3342 0.00000
28 0.4908 0.00000
29 0.7119 0.00000
30 0.7944 0.00000
31 0.9426 0.00000
32 1.3061 0.00000
33 1.4732 0.00000
34 1.5059 0.00000
35 1.7408 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3315 2.00000
2 -23.8029 2.00000
3 -23.7775 2.00000
4 -23.2515 2.00000
5 -14.2200 2.00000
6 -13.0788 2.00000
7 -12.9740 2.00000
8 -11.0334 2.00000
9 -10.2835 2.00000
10 -9.7025 2.00000
11 -9.5006 2.00000
12 -9.3274 2.00000
13 -9.1851 2.00000
14 -8.8319 2.00000
15 -8.7282 2.00000
16 -8.6473 2.00000
17 -8.1227 2.00000
18 -7.6727 2.00000
19 -7.5228 2.00000
20 -7.2272 2.00000
21 -7.0589 2.00000
22 -6.9055 2.00000
23 -6.2762 2.00058
24 -6.1225 2.01497
25 -5.8786 1.98048
26 0.2507 0.00000
27 0.2877 0.00000
28 0.5238 0.00000
29 0.5573 0.00000
30 0.9510 0.00000
31 0.9807 0.00000
32 1.3520 0.00000
33 1.5581 0.00000
34 1.6824 0.00000
35 1.8101 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3315 2.00000
2 -23.8031 2.00000
3 -23.7773 2.00000
4 -23.2516 2.00000
5 -14.2207 2.00000
6 -13.0768 2.00000
7 -12.9730 2.00000
8 -11.0340 2.00000
9 -10.3578 2.00000
10 -9.6228 2.00000
11 -9.3602 2.00000
12 -9.3220 2.00000
13 -9.1790 2.00000
14 -9.0157 2.00000
15 -8.7303 2.00000
16 -8.6541 2.00000
17 -8.0995 2.00000
18 -7.6736 2.00000
19 -7.5238 2.00000
20 -7.2324 2.00000
21 -7.0452 2.00000
22 -6.8975 2.00000
23 -6.2827 2.00049
24 -6.1227 2.01490
25 -5.8770 1.97635
26 0.2309 0.00000
27 0.4564 0.00000
28 0.5135 0.00000
29 0.7011 0.00000
30 0.7145 0.00000
31 0.7850 0.00000
32 1.3477 0.00000
33 1.4551 0.00000
34 1.6826 0.00000
35 1.7184 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3314 2.00000
2 -23.8030 2.00000
3 -23.7774 2.00000
4 -23.2515 2.00000
5 -14.2200 2.00000
6 -13.0789 2.00000
7 -12.9740 2.00000
8 -11.0333 2.00000
9 -10.2818 2.00000
10 -9.7026 2.00000
11 -9.5010 2.00000
12 -9.3279 2.00000
13 -9.1869 2.00000
14 -8.8310 2.00000
15 -8.7271 2.00000
16 -8.6479 2.00000
17 -8.1224 2.00000
18 -7.6730 2.00000
19 -7.5232 2.00000
20 -7.2266 2.00000
21 -7.0593 2.00000
22 -6.9052 2.00000
23 -6.2754 2.00059
24 -6.1210 2.01532
25 -5.8836 1.99278
26 0.3021 0.00000
27 0.3500 0.00000
28 0.4943 0.00000
29 0.6326 0.00000
30 0.9373 0.00000
31 1.0418 0.00000
32 1.3919 0.00000
33 1.4215 0.00000
34 1.5157 0.00000
35 1.6361 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3315 2.00000
2 -23.8029 2.00000
3 -23.7774 2.00000
4 -23.2515 2.00000
5 -14.2200 2.00000
6 -13.0788 2.00000
7 -12.9740 2.00000
8 -11.0332 2.00000
9 -10.2832 2.00000
10 -9.7025 2.00000
11 -9.5009 2.00000
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13 -9.1853 2.00000
14 -8.8318 2.00000
15 -8.7283 2.00000
16 -8.6467 2.00000
17 -8.1231 2.00000
18 -7.6727 2.00000
19 -7.5229 2.00000
20 -7.2271 2.00000
21 -7.0578 2.00000
22 -6.9053 2.00000
23 -6.2777 2.00056
24 -6.1217 2.01515
25 -5.8795 1.98278
26 0.2198 0.00000
27 0.3349 0.00000
28 0.5736 0.00000
29 0.6382 0.00000
30 0.9325 0.00000
31 1.1019 0.00000
32 1.2667 0.00000
33 1.4303 0.00000
34 1.4920 0.00000
35 1.7141 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3315 2.00000
2 -23.8030 2.00000
3 -23.7773 2.00000
4 -23.2515 2.00000
5 -14.2208 2.00000
6 -13.0769 2.00000
7 -12.9730 2.00000
8 -11.0339 2.00000
9 -10.3562 2.00000
10 -9.6238 2.00000
11 -9.3595 2.00000
12 -9.3223 2.00000
13 -9.1808 2.00000
14 -9.0153 2.00000
15 -8.7286 2.00000
16 -8.6548 2.00000
17 -8.0994 2.00000
18 -7.6739 2.00000
19 -7.5244 2.00000
20 -7.2317 2.00000
21 -7.0457 2.00000
22 -6.8972 2.00000
23 -6.2819 2.00050
24 -6.1208 2.01537
25 -5.8822 1.98961
26 0.2685 0.00000
27 0.4211 0.00000
28 0.4902 0.00000
29 0.7355 0.00000
30 0.9207 0.00000
31 0.9536 0.00000
32 1.1694 0.00000
33 1.3884 0.00000
34 1.6120 0.00000
35 1.6762 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3311 2.00000
2 -23.8026 2.00000
3 -23.7771 2.00000
4 -23.2511 2.00000
5 -14.2199 2.00000
6 -13.0787 2.00000
7 -12.9738 2.00000
8 -11.0328 2.00000
9 -10.2813 2.00000
10 -9.7023 2.00000
11 -9.5009 2.00000
12 -9.3275 2.00000
13 -9.1869 2.00000
14 -8.8306 2.00000
15 -8.7268 2.00000
16 -8.6470 2.00000
17 -8.1225 2.00000
18 -7.6723 2.00000
19 -7.5228 2.00000
20 -7.2256 2.00000
21 -7.0577 2.00000
22 -6.9045 2.00000
23 -6.2764 2.00058
24 -6.1195 2.01570
25 -5.8841 1.99395
26 0.2464 0.00000
27 0.3849 0.00000
28 0.5396 0.00000
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30 1.0830 0.00000
31 1.1908 0.00000
32 1.3660 0.00000
33 1.4311 0.00000
34 1.5007 0.00000
35 1.6884 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
13.688 -16.773 -0.029 -0.021 0.000 0.036 0.026 -0.000
-16.773 20.582 0.037 0.027 -0.000 -0.046 -0.034 0.000
-0.029 0.037 -10.249 0.013 -0.040 12.661 -0.017 0.053
-0.021 0.027 0.013 -10.256 0.061 -0.017 12.670 -0.082
0.000 -0.000 -0.040 0.061 -10.361 0.053 -0.082 12.810
0.036 -0.046 12.661 -0.017 0.053 -15.560 0.023 -0.071
0.026 -0.034 -0.017 12.670 -0.082 0.023 -15.572 0.110
-0.000 0.000 0.053 -0.082 12.810 -0.071 0.110 -15.760
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.099 0.071 -0.004 0.040 0.029 -0.001
0.576 0.139 0.094 0.067 -0.000 0.018 0.013 -0.000
0.099 0.094 2.249 -0.030 0.076 0.270 -0.018 0.054
0.071 0.067 -0.030 2.287 -0.121 -0.018 0.283 -0.084
-0.004 -0.000 0.076 -0.121 2.482 0.054 -0.084 0.424
0.040 0.018 0.270 -0.018 0.054 0.036 -0.006 0.015
0.029 0.013 -0.018 0.283 -0.084 -0.006 0.041 -0.024
-0.001 -0.000 0.054 -0.084 0.424 0.015 -0.024 0.081
------------------------ 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 326.69295 1143.60694 -377.26583 -70.42577 -138.36195 -686.83840
Hartree 981.97166 1617.24318 461.06354 -52.22848 -89.91746 -446.35247
E(xc) -204.36506 -203.95293 -204.76850 0.04794 -0.17935 -0.61827
Local -1883.65222 -3321.54958 -674.22391 123.94102 221.16189 1109.66671
n-local 14.63431 14.69120 15.82731 -0.89084 0.88018 1.07126
augment 7.40700 6.95717 7.87923 0.07253 0.11905 0.72495
Kinetic 746.27746 732.96516 760.72386 -0.59795 6.27020 22.17511
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5008389 -2.5058092 -3.2312488 -0.0815517 -0.0274359 -0.1710991
in kB -5.6089648 -4.0147507 -5.1770336 -0.1306603 -0.0439572 -0.2741310
external PRESSURE = -4.9335830 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.174E+03 0.598E+02 0.382E+02 -.186E+03 -.683E+02 0.115E+00 0.119E+02 0.853E+01 0.130E-03 -.203E-03 -.230E-03
-.186E+03 -.666E+02 0.100E+03 0.202E+03 0.728E+02 -.108E+03 -.164E+02 -.624E+01 0.742E+01 0.225E-03 0.163E-03 -.202E-03
0.964E+02 0.548E+02 -.208E+03 -.977E+02 -.606E+02 0.231E+03 0.125E+01 0.595E+01 -.232E+02 -.375E-03 0.234E-03 -.401E-03
0.127E+03 -.122E+03 0.842E+02 -.143E+03 0.122E+03 -.100E+03 0.162E+02 0.265E+00 0.157E+02 -.268E-04 0.271E-03 -.150E-03
0.102E+03 0.147E+03 -.178E+02 -.105E+03 -.150E+03 0.179E+02 0.243E+01 0.260E+01 -.572E-01 0.172E-04 -.729E-03 -.483E-03
-.162E+03 0.898E+02 0.379E+02 0.165E+03 -.913E+02 -.381E+02 -.336E+01 0.138E+01 0.247E+00 -.144E-04 0.491E-03 -.135E-03
0.101E+03 -.108E+03 -.127E+03 -.102E+03 0.110E+03 0.129E+03 0.743E+00 -.243E+01 -.150E+01 -.596E-04 0.967E-03 -.258E-03
-.505E+02 -.160E+03 0.777E+02 0.512E+02 0.163E+03 -.784E+02 -.847E+00 -.318E+01 0.669E+00 0.748E-04 -.363E-03 0.356E-04
0.601E+01 0.406E+02 -.317E+02 -.582E+01 -.431E+02 0.336E+02 -.203E+00 0.257E+01 -.194E+01 -.159E-04 -.888E-04 -.150E-04
0.438E+02 0.193E+02 0.280E+02 -.461E+02 -.196E+02 -.300E+02 0.238E+01 0.242E+00 0.205E+01 -.138E-06 -.329E-04 -.809E-05
-.268E+02 0.262E+02 0.412E+02 0.277E+02 -.275E+02 -.438E+02 -.927E+00 0.143E+01 0.269E+01 -.507E-05 0.251E-04 -.526E-06
-.435E+02 0.127E+02 -.287E+02 0.455E+02 -.130E+02 0.310E+02 -.211E+01 0.248E+00 -.233E+01 -.445E-05 0.336E-04 -.211E-04
0.491E+02 -.199E+02 -.114E+02 -.522E+02 0.207E+02 0.114E+02 0.308E+01 -.872E+00 0.605E-01 0.230E-04 0.391E-04 0.148E-04
-.112E+02 -.289E+02 -.459E+02 0.128E+02 0.304E+02 0.482E+02 -.162E+01 -.145E+01 -.230E+01 -.188E-04 0.800E-04 0.112E-04
-.935E+00 -.104E+02 0.144E+02 0.294E+01 0.143E+02 -.172E+02 -.197E+01 -.385E+01 0.267E+01 -.537E-05 -.275E-04 0.381E-04
0.313E+01 -.261E+02 0.486E+02 -.373E+01 0.271E+02 -.516E+02 0.577E+00 -.960E+00 0.301E+01 0.171E-04 -.115E-04 0.214E-04
-.275E+02 -.412E+02 -.176E+02 0.289E+02 0.434E+02 0.194E+02 -.132E+01 -.221E+01 -.188E+01 -.423E-04 -.270E-04 -.242E-04
0.167E+02 0.872E+01 -.114E+02 -.187E+02 -.127E+02 0.141E+02 0.197E+01 0.385E+01 -.268E+01 0.283E-04 0.295E-04 0.325E-05
-----------------------------------------------------------------------------------------------
0.357E-02 -.925E+01 -.714E+01 0.146E-12 0.320E-13 -.107E-13 -.127E-01 0.928E+01 0.715E+01 -.519E-04 0.851E-03 -.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74107 2.28497 4.96281 0.238197 0.145929 -0.051652
5.97846 4.61441 4.24290 -0.143499 -0.046082 0.044017
3.08364 3.48440 6.76751 -0.021835 0.192061 -0.062909
3.51358 5.48677 5.02260 0.242078 0.119620 -0.189453
3.34382 2.16405 5.81325 -0.097349 -0.023389 0.076075
6.15892 3.00549 4.52568 -0.110225 -0.157000 0.038919
2.91054 5.10754 6.50497 -0.037064 -0.142296 0.135729
4.96301 5.90339 4.33878 -0.136778 -0.078695 0.004278
3.43751 0.98292 6.70816 -0.005046 0.077542 0.024832
2.21829 2.04610 4.84129 0.059207 -0.053101 -0.007232
6.60064 2.33787 3.26850 0.021838 0.064923 0.077941
7.15512 2.87714 5.62940 -0.045210 -0.083113 -0.051049
1.47766 5.50605 6.48630 0.005558 -0.090887 0.062894
3.67682 5.79886 7.58026 -0.027954 0.034324 -0.024007
3.42538 9.19940 5.03258 0.037801 0.008772 -0.083297
4.69453 6.35909 2.95021 -0.023199 0.081453 0.060230
5.58521 6.93461 5.21029 0.093636 0.044982 -0.070657
3.13665 8.63213 5.42508 -0.050155 -0.095042 0.015339
-----------------------------------------------------------------------------------
total drift: -0.009225 0.025278 0.010875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2797302976 eV
energy without entropy= -91.2959750724 energy(sigma->0) = -91.28514522
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.977 0.004 4.215
2 1.236 2.974 0.005 4.215
3 1.240 2.961 0.006 4.207
4 1.239 2.964 0.005 4.209
5 0.673 0.955 0.305 1.934
6 0.671 0.948 0.303 1.922
7 0.675 0.958 0.301 1.933
8 0.674 0.953 0.301 1.928
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 161.588
User time (sec): 160.781
System time (sec): 0.808
Elapsed time (sec): 161.757
Maximum memory used (kb): 891448.
Average memory used (kb): N/A
Minor page faults: 171213
Major page faults: 0
Voluntary context switches: 3291