iterations/neb0_image07_iter1_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 20:29:35
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 0.471 0.222 0.491- 5 1.64 6 1.64
2 0.565 0.455 0.390- 8 1.63 6 1.64
3 0.327 0.363 0.671- 7 1.57 5 1.64
4 0.338 0.601 0.569- 7 1.56
5 0.334 0.226 0.581- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.604 0.305 0.442- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.285 0.513 0.687- 13 1.46 14 1.47 4 1.56 3 1.57
8 0.517 0.607 0.423- 16 1.37 17 1.42 2 1.63
9 0.337 0.111 0.675- 5 1.48
10 0.218 0.220 0.490- 5 1.48
11 0.662 0.231 0.327- 6 1.48
12 0.699 0.316 0.555- 6 1.48
13 0.140 0.521 0.682- 7 1.46
14 0.345 0.562 0.812- 7 1.47
15 0.337 0.847 0.387-
16 0.524 0.682 0.309- 8 1.37
17 0.595 0.670 0.524- 8 1.42
18 0.311 0.822 0.518-
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)
0.470827000 0.222257330 0.490625090
0.565282750 0.455015940 0.389920810
0.327098760 0.362834780 0.670513770
0.338136810 0.600676220 0.569201050
0.334128630 0.225576470 0.581342710
0.604056180 0.304554810 0.441545060
0.285168950 0.513225730 0.687115520
0.517107470 0.606699020 0.422883730
0.337142630 0.111303980 0.674788850
0.217573780 0.219541240 0.490194830
0.662020470 0.231215560 0.327357700
0.699174150 0.315552190 0.554751830
0.139902300 0.520611580 0.682035980
0.344895670 0.561904570 0.811927560
0.337372410 0.847406500 0.386772950
0.524185150 0.681867510 0.308916670
0.595090490 0.669831390 0.523548720
0.310922530 0.822443120 0.517615160
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)
0.47082700 0.22225733 0.49062509
0.56528275 0.45501594 0.38992081
0.32709876 0.36283478 0.67051377
0.33813681 0.60067622 0.56920105
0.33412863 0.22557647 0.58134271
0.60405618 0.30455481 0.44154506
0.28516895 0.51322573 0.68711552
0.51710747 0.60669902 0.42288373
0.33714263 0.11130398 0.67478885
0.21757378 0.21954124 0.49019483
0.66202047 0.23121556 0.32735770
0.69917415 0.31555219 0.55475183
0.13990230 0.52061158 0.68203598
0.34489567 0.56190457 0.81192756
0.33737241 0.84740650 0.38677295
0.52418515 0.68186751 0.30891667
0.59509049 0.66983139 0.52354872
0.31092253 0.82244312 0.51761516
position of ions in cartesian coordinates (Angst):
4.70827000 2.22257330 4.90625090
5.65282750 4.55015940 3.89920810
3.27098760 3.62834780 6.70513770
3.38136810 6.00676220 5.69201050
3.34128630 2.25576470 5.81342710
6.04056180 3.04554810 4.41545060
2.85168950 5.13225730 6.87115520
5.17107470 6.06699020 4.22883730
3.37142630 1.11303980 6.74788850
2.17573780 2.19541240 4.90194830
6.62020470 2.31215560 3.27357700
6.99174150 3.15552190 5.54751830
1.39902300 5.20611580 6.82035980
3.44895670 5.61904570 8.11927560
3.37372410 8.47406500 3.86772950
5.24185150 6.81867510 3.08916670
5.95090490 6.69831390 5.23548720
3.10922530 8.22443120 5.17615160
--------------------------------------------------------------------------------------------------------
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 4064 (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) : 0.3681005E+03 (-0.1428168E+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 = 985.60703266
-Hartree energ DENC = -2782.51206898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.44576305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00798551
eigenvalues EBANDS = -267.15710394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.10045527 eV
energy without entropy = 368.10844078 energy(sigma->0) = 368.10311711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.3623576E+03 (-0.3498507E+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 = 985.60703266
-Hartree energ DENC = -2782.51206898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.44576305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00421050
eigenvalues EBANDS = -629.52693520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.74282002 eV
energy without entropy = 5.73860952 energy(sigma->0) = 5.74141652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9799726E+02 (-0.9745565E+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 = 985.60703266
-Hartree energ DENC = -2782.51206898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.44576305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01189004
eigenvalues EBANDS = -727.53187665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.25444190 eV
energy without entropy = -92.26633194 energy(sigma->0) = -92.25840525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4643814E+01 (-0.4628826E+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 = 985.60703266
-Hartree energ DENC = -2782.51206898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.44576305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161438
eigenvalues EBANDS = -732.17541536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.89825626 eV
energy without entropy = -96.90987064 energy(sigma->0) = -96.90212772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9807220E-01 (-0.9803157E-01)
number of electron 50.0000150 magnetization
augmentation part 2.6881518 magnetization
Broyden mixing:
rms(total) = 0.23218E+01 rms(broyden)= 0.23210E+01
rms(prec ) = 0.28610E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2782.51206898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.44576305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161428
eigenvalues EBANDS = -732.27348746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.99632846 eV
energy without entropy = -97.00794274 energy(sigma->0) = -97.00019989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.9436111E+01 (-0.3347406E+01)
number of electron 50.0000122 magnetization
augmentation part 2.0654060 magnetization
Broyden mixing:
rms(total) = 0.12118E+01 rms(broyden)= 0.12113E+01
rms(prec ) = 0.13472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
1.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2888.70805018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.28053557
PAW double counting = 3189.98462936 -3128.41750679
entropy T*S EENTRO = 0.01316501
eigenvalues EBANDS = -621.95517472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.56021789 eV
energy without entropy = -87.57338290 energy(sigma->0) = -87.56460623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8656192E+00 (-0.1924463E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0039226 magnetization
Broyden mixing:
rms(total) = 0.51250E+00 rms(broyden)= 0.51244E+00
rms(prec ) = 0.62337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
1.0493 1.4933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2910.37905121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.01460136
PAW double counting = 4838.97481052 -4777.47241523
entropy T*S EENTRO = 0.01175174
eigenvalues EBANDS = -601.08647975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.69459873 eV
energy without entropy = -86.70635047 energy(sigma->0) = -86.69851598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4194966E+00 (-0.7383713E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0186167 magnetization
Broyden mixing:
rms(total) = 0.17340E+00 rms(broyden)= 0.17338E+00
rms(prec ) = 0.23814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
2.1282 1.0829 1.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2927.64384370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.33937067
PAW double counting = 5744.47391082 -5683.00667342
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -584.69164786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.27510209 eV
energy without entropy = -86.28669964 energy(sigma->0) = -86.27896794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8652863E-01 (-0.1555289E-01)
number of electron 50.0000120 magnetization
augmentation part 2.0157083 magnetization
Broyden mixing:
rms(total) = 0.59270E-01 rms(broyden)= 0.59244E-01
rms(prec ) = 0.10430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
2.2829 1.0141 1.0141 1.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2942.38599342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22189585
PAW double counting = 6052.03397457 -5990.62039505
entropy T*S EENTRO = 0.01159684
eigenvalues EBANDS = -570.69183610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18857346 eV
energy without entropy = -86.20017030 energy(sigma->0) = -86.19243908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1306143E-01 (-0.2347267E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0146521 magnetization
Broyden mixing:
rms(total) = 0.29744E-01 rms(broyden)= 0.29736E-01
rms(prec ) = 0.67781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
2.3450 1.7577 1.0536 1.0536 0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2947.79616293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43999868
PAW double counting = 6090.54923373 -6029.14077365
entropy T*S EENTRO = 0.01159688
eigenvalues EBANDS = -565.48158859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17551203 eV
energy without entropy = -86.18710891 energy(sigma->0) = -86.17937766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.2279449E-02 (-0.9611758E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0130675 magnetization
Broyden mixing:
rms(total) = 0.18978E-01 rms(broyden)= 0.18973E-01
rms(prec ) = 0.47040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
2.5541 2.1992 0.9767 0.9767 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2951.63179478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54753220
PAW double counting = 6092.21682085 -6030.80158366
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -561.75798795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17323258 eV
energy without entropy = -86.18482948 energy(sigma->0) = -86.17709822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2765947E-02 (-0.6135396E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0135384 magnetization
Broyden mixing:
rms(total) = 0.12264E-01 rms(broyden)= 0.12257E-01
rms(prec ) = 0.27749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
2.5786 2.5786 1.1640 1.1640 0.9646 0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2954.93493732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60747726
PAW double counting = 6070.06251661 -6008.62835561
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -558.53648021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17599853 eV
energy without entropy = -86.18759542 energy(sigma->0) = -86.17986416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3976013E-02 (-0.2009148E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0147691 magnetization
Broyden mixing:
rms(total) = 0.92024E-02 rms(broyden)= 0.92001E-02
rms(prec ) = 0.18211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
2.9744 2.5800 1.8480 1.1426 1.1426 0.9440 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2956.43985463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61632256
PAW double counting = 6054.51696634 -5993.07420262
entropy T*S EENTRO = 0.01159688
eigenvalues EBANDS = -557.05298693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17997454 eV
energy without entropy = -86.19157142 energy(sigma->0) = -86.18384017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4180501E-02 (-0.2330340E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0129922 magnetization
Broyden mixing:
rms(total) = 0.63133E-02 rms(broyden)= 0.63093E-02
rms(prec ) = 0.10687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6785
4.3760 2.6199 2.0682 0.9774 0.9774 1.0594 1.0594 1.0497 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2958.24185150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65619275
PAW double counting = 6060.53120409 -5999.08984114
entropy T*S EENTRO = 0.01159685
eigenvalues EBANDS = -555.29363995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18415505 eV
energy without entropy = -86.19575190 energy(sigma->0) = -86.18802066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1584090E-02 (-0.3696506E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0131592 magnetization
Broyden mixing:
rms(total) = 0.39311E-02 rms(broyden)= 0.39302E-02
rms(prec ) = 0.67908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6178
4.6221 2.5391 2.1106 1.0915 1.0915 0.8954 0.9417 0.9417 0.9720 0.9720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2958.42273931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64655164
PAW double counting = 6054.58091404 -5993.13706692
entropy T*S EENTRO = 0.01159685
eigenvalues EBANDS = -555.10717930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18573914 eV
energy without entropy = -86.19733599 energy(sigma->0) = -86.18960475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.1662913E-02 (-0.4831322E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0140434 magnetization
Broyden mixing:
rms(total) = 0.27779E-02 rms(broyden)= 0.27745E-02
rms(prec ) = 0.48661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7733
5.8608 2.6180 2.3048 1.5528 1.1072 1.1072 0.9226 1.0016 1.0016 1.0151
1.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2958.56979784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64593367
PAW double counting = 6055.77253871 -5994.32825338
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -554.96160393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18740205 eV
energy without entropy = -86.19899892 energy(sigma->0) = -86.19126767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1466063E-02 (-0.1494733E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0135518 magnetization
Broyden mixing:
rms(total) = 0.18689E-02 rms(broyden)= 0.18685E-02
rms(prec ) = 0.28963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8035
6.3896 2.5858 2.5858 2.0956 1.0186 1.0186 1.1274 1.1274 0.9795 0.9795
0.8261 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2958.68677171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64471749
PAW double counting = 6057.27660188 -5995.83404095
entropy T*S EENTRO = 0.01159688
eigenvalues EBANDS = -554.84315555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18886811 eV
energy without entropy = -86.20046499 energy(sigma->0) = -86.19273374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.6088143E-03 (-0.8411191E-05)
number of electron 50.0000120 magnetization
augmentation part 2.0137033 magnetization
Broyden mixing:
rms(total) = 0.73834E-03 rms(broyden)= 0.73707E-03
rms(prec ) = 0.13724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8382
6.8078 3.2529 2.5373 1.8540 1.3646 1.0204 1.0204 1.1331 1.1331 0.9336
0.8856 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2958.67894720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64148729
PAW double counting = 6057.90828627 -5996.46517788
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -554.84890614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18947693 eV
energy without entropy = -86.20107381 energy(sigma->0) = -86.19334256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2769347E-03 (-0.2061208E-05)
number of electron 50.0000120 magnetization
augmentation part 2.0135847 magnetization
Broyden mixing:
rms(total) = 0.61195E-03 rms(broyden)= 0.61174E-03
rms(prec ) = 0.93276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8649
7.0705 3.5951 2.3471 2.3471 1.6828 1.0359 1.0359 1.0635 1.0635 0.9796
0.9796 0.9616 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2958.68910959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64167864
PAW double counting = 6058.93319209 -5997.49021163
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -554.83908412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18975386 eV
energy without entropy = -86.20135075 energy(sigma->0) = -86.19361949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1559575E-03 (-0.1529295E-05)
number of electron 50.0000120 magnetization
augmentation part 2.0136083 magnetization
Broyden mixing:
rms(total) = 0.27097E-03 rms(broyden)= 0.27085E-03
rms(prec ) = 0.43660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9369
7.5224 4.3518 2.5919 2.3977 1.5795 1.0382 1.0382 1.2521 1.2521 1.1452
1.1452 0.9716 0.9716 0.8982 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2958.66711086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64027090
PAW double counting = 6058.35820577 -5996.91484226
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -554.86021411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18990982 eV
energy without entropy = -86.20150671 energy(sigma->0) = -86.19377545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.6148564E-04 (-0.8314283E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0136091 magnetization
Broyden mixing:
rms(total) = 0.22798E-03 rms(broyden)= 0.22784E-03
rms(prec ) = 0.31867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9583
7.6128 4.4994 2.7160 2.7160 1.9519 1.5730 1.0510 1.0510 1.0952 1.0952
1.1245 1.1245 0.9617 0.9617 0.8991 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2958.66891465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64052887
PAW double counting = 6058.22193066 -5996.77859644
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -554.85870049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18997130 eV
energy without entropy = -86.20156820 energy(sigma->0) = -86.19383694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2216422E-04 (-0.3273267E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0135913 magnetization
Broyden mixing:
rms(total) = 0.99676E-04 rms(broyden)= 0.99618E-04
rms(prec ) = 0.13979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9709
7.7897 4.9928 2.9215 2.5243 1.8537 1.8537 1.0490 1.0490 1.2316 1.2316
1.1575 1.1575 0.9721 0.9721 0.9014 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2958.67341903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64079251
PAW double counting = 6057.97626641 -5996.53304044
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -554.85437366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18999347 eV
energy without entropy = -86.20159036 energy(sigma->0) = -86.19385910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2494005E-05 (-0.1216374E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0135913 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.60703266
-Hartree energ DENC = -2958.67447850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64083313
PAW double counting = 6058.01236616 -5996.56915721
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -554.85334028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18999596 eV
energy without entropy = -86.20159286 energy(sigma->0) = -86.19386159
--------------------------------------------------------------------------------------------------------
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 -79.7868 2 -80.6771 3 -79.4084 4 -78.1504 5 -92.9881
6 -93.4683 7 -91.8243 8 -94.4454 9 -39.5637 10 -39.5637
11 -40.0042 12 -39.9273 13 -38.9566 14 -38.8573 15 -39.6432
16 -41.8467 17 -40.6798 18 -40.0717
E-fermi : -4.7475 XC(G=0): -2.6490 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8129 2.00000
2 -24.0126 2.00000
3 -23.5209 2.00000
4 -21.6161 2.00000
5 -14.5961 2.00000
6 -13.4347 2.00000
7 -12.3862 2.00000
8 -11.0743 2.00000
9 -10.1342 2.00000
10 -9.9073 2.00000
11 -9.4912 2.00000
12 -9.2440 2.00000
13 -8.9207 2.00000
14 -8.8387 2.00000
15 -8.3165 2.00000
16 -8.0520 2.00000
17 -7.7184 2.00000
18 -7.6375 2.00000
19 -7.1208 2.00000
20 -6.9405 2.00000
21 -6.7643 2.00000
22 -6.3495 2.00000
23 -6.0654 2.00000
24 -5.5441 2.00000
25 -4.9143 1.99637
26 -1.9514 -0.00000
27 -1.0853 -0.00000
28 -0.0849 -0.00000
29 0.3780 -0.00000
30 0.5412 -0.00000
31 0.9721 0.00000
32 1.2843 0.00000
33 1.4040 0.00000
34 1.5325 0.00000
35 1.5888 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8134 2.00000
2 -24.0130 2.00000
3 -23.5215 2.00000
4 -21.6166 2.00000
5 -14.5964 2.00000
6 -13.4348 2.00000
7 -12.3867 2.00000
8 -11.0745 2.00000
9 -10.1331 2.00000
10 -9.9081 2.00000
11 -9.4932 2.00000
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14 -8.8395 2.00000
15 -8.3168 2.00000
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18 -7.6381 2.00000
19 -7.1218 2.00000
20 -6.9411 2.00000
21 -6.7675 2.00000
22 -6.3462 2.00000
23 -6.0692 2.00000
24 -5.5452 2.00000
25 -4.9166 2.00157
26 -1.9493 -0.00000
27 -1.0864 -0.00000
28 -0.0416 -0.00000
29 0.4662 -0.00000
30 0.6340 0.00000
31 0.8651 0.00000
32 1.0751 0.00000
33 1.2981 0.00000
34 1.5287 0.00000
35 1.7446 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8134 2.00000
2 -24.0130 2.00000
3 -23.5215 2.00000
4 -21.6166 2.00000
5 -14.5960 2.00000
6 -13.4351 2.00000
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8 -11.0710 2.00000
9 -10.1398 2.00000
10 -9.9072 2.00000
11 -9.4924 2.00000
12 -9.2425 2.00000
13 -8.9138 2.00000
14 -8.8348 2.00000
15 -8.3177 2.00000
16 -8.0864 2.00000
17 -7.7339 2.00000
18 -7.6393 2.00000
19 -7.0812 2.00000
20 -6.9103 2.00000
21 -6.7709 2.00000
22 -6.3595 2.00000
23 -6.0525 2.00000
24 -5.5788 2.00000
25 -4.9149 1.99770
26 -1.9389 -0.00000
27 -1.0999 -0.00000
28 -0.0508 -0.00000
29 0.4618 -0.00000
30 0.5502 -0.00000
31 0.9581 0.00000
32 1.2201 0.00000
33 1.2709 0.00000
34 1.3707 0.00000
35 1.6582 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8134 2.00000
2 -24.0131 2.00000
3 -23.5214 2.00000
4 -21.6165 2.00000
5 -14.5964 2.00000
6 -13.4349 2.00000
7 -12.3866 2.00000
8 -11.0746 2.00000
9 -10.1344 2.00000
10 -9.9079 2.00000
11 -9.4918 2.00000
12 -9.2441 2.00000
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20 -6.9408 2.00000
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22 -6.3501 2.00000
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24 -5.5451 2.00000
25 -4.9158 1.99969
26 -1.9524 -0.00000
27 -1.0955 -0.00000
28 -0.0525 -0.00000
29 0.4862 -0.00000
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31 0.8140 0.00000
32 1.1337 0.00000
33 1.3230 0.00000
34 1.5141 0.00000
35 1.6121 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8133 2.00000
2 -24.0130 2.00000
3 -23.5214 2.00000
4 -21.6165 2.00000
5 -14.5960 2.00000
6 -13.4352 2.00000
7 -12.3875 2.00000
8 -11.0708 2.00000
9 -10.1382 2.00000
10 -9.9075 2.00000
11 -9.4940 2.00000
12 -9.2417 2.00000
13 -8.9139 2.00000
14 -8.8349 2.00000
15 -8.3174 2.00000
16 -8.0866 2.00000
17 -7.7338 2.00000
18 -7.6391 2.00000
19 -7.0813 2.00000
20 -6.9104 2.00000
21 -6.7732 2.00000
22 -6.3553 2.00000
23 -6.0558 2.00000
24 -5.5788 2.00000
25 -4.9164 2.00116
26 -1.9366 -0.00000
27 -1.0997 -0.00000
28 0.0088 -0.00000
29 0.4446 -0.00000
30 0.8071 0.00000
31 0.9421 0.00000
32 1.0461 0.00000
33 1.1181 0.00000
34 1.3863 0.00000
35 1.4881 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8133 2.00000
2 -24.0130 2.00000
3 -23.5214 2.00000
4 -21.6166 2.00000
5 -14.5960 2.00000
6 -13.4351 2.00000
7 -12.3876 2.00000
8 -11.0709 2.00000
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18 -7.6394 2.00000
19 -7.0810 2.00000
20 -6.9101 2.00000
21 -6.7706 2.00000
22 -6.3593 2.00000
23 -6.0527 2.00000
24 -5.5787 2.00000
25 -4.9155 1.99909
26 -1.9401 -0.00000
27 -1.1090 -0.00000
28 -0.0123 -0.00000
29 0.4855 -0.00000
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31 0.9939 0.00000
32 1.0497 0.00000
33 1.1906 0.00000
34 1.4075 0.00000
35 1.5074 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8133 2.00000
2 -24.0130 2.00000
3 -23.5214 2.00000
4 -21.6165 2.00000
5 -14.5964 2.00000
6 -13.4348 2.00000
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9 -10.1328 2.00000
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11 -9.4933 2.00000
12 -9.2435 2.00000
13 -8.9217 2.00000
14 -8.8389 2.00000
15 -8.3173 2.00000
16 -8.0528 2.00000
17 -7.7185 2.00000
18 -7.6384 2.00000
19 -7.1215 2.00000
20 -6.9408 2.00000
21 -6.7673 2.00000
22 -6.3462 2.00000
23 -6.0689 2.00000
24 -5.5454 2.00000
25 -4.9173 2.00304
26 -1.9508 -0.00000
27 -1.0961 -0.00000
28 -0.0282 -0.00000
29 0.5368 -0.00000
30 0.8046 0.00000
31 0.9039 0.00000
32 1.1494 0.00000
33 1.2766 0.00000
34 1.3452 0.00000
35 1.3989 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8129 2.00000
2 -24.0126 2.00000
3 -23.5211 2.00000
4 -21.6162 2.00000
5 -14.5959 2.00000
6 -13.4349 2.00000
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12 -9.2411 2.00000
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15 -8.3177 2.00000
16 -8.0862 2.00000
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20 -6.9101 2.00000
21 -6.7725 2.00000
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25 -4.9165 2.00136
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31 0.9660 0.00000
32 1.1608 0.00000
33 1.2590 0.00000
34 1.3131 0.00000
35 1.4772 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
13.695 -16.782 -0.042 -0.019 0.001 0.053 0.024 -0.001
-16.782 20.594 0.053 0.025 -0.001 -0.067 -0.031 0.001
-0.042 0.053 -10.267 0.014 -0.036 12.686 -0.018 0.048
-0.019 0.025 0.014 -10.274 0.065 -0.018 12.695 -0.087
0.001 -0.001 -0.036 0.065 -10.365 0.048 -0.087 12.816
0.053 -0.067 12.686 -0.018 0.048 -15.594 0.024 -0.065
0.024 -0.031 -0.018 12.695 -0.087 0.024 -15.606 0.117
-0.001 0.001 0.048 -0.087 12.816 -0.065 0.117 -15.769
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.145 0.068 -0.005 0.058 0.027 -0.002
0.576 0.140 0.136 0.062 -0.001 0.027 0.012 -0.000
0.145 0.136 2.260 -0.024 0.070 0.277 -0.018 0.049
0.068 0.062 -0.024 2.302 -0.128 -0.018 0.292 -0.089
-0.005 -0.001 0.070 -0.128 2.466 0.049 -0.089 0.413
0.058 0.027 0.277 -0.018 0.049 0.038 -0.005 0.014
0.027 0.012 -0.018 0.292 -0.089 -0.005 0.043 -0.025
-0.002 -0.000 0.049 -0.089 0.413 0.014 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -11.76564 1225.67629 -228.30573 -90.54324 -68.95446 -674.87757
Hartree 754.20353 1627.97897 576.49106 -58.49404 -41.03660 -461.96276
E(xc) -203.46143 -202.96461 -203.76089 -0.14555 -0.04249 -0.65734
Local -1323.68727 -3407.61808 -939.45813 144.41382 108.08468 1117.13445
n-local 14.65451 21.63055 23.18563 0.50721 -0.94218 1.34221
augment 7.48893 6.18829 7.00450 0.22995 -0.05977 0.77401
Kinetic 750.05979 726.71536 752.55092 3.50004 0.94110 23.46423
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9745295 5.1398189 -4.7595868 -0.5318044 -2.0097251 5.2172341
in kB -7.9700785 8.2349013 -7.6257020 -0.8520450 -3.2199360 8.3589342
external PRESSURE = -2.4536264 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.182E+03 0.590E+02 0.324E+02 -.199E+03 -.670E+02 0.358E-01 0.173E+02 0.774E+01 -.309E-04 -.331E-03 0.296E-03
-.983E+02 -.449E+02 0.153E+03 0.101E+03 0.430E+02 -.170E+03 -.369E+01 0.283E+01 0.172E+02 0.253E-03 0.117E-03 -.131E-03
0.521E+02 0.690E+02 -.167E+03 -.442E+02 -.752E+02 0.180E+03 -.706E+01 0.297E+01 -.136E+02 -.104E-03 -.514E-03 0.291E-03
0.492E+02 -.173E+03 0.461E+02 -.483E+02 0.194E+03 -.638E+02 0.211E+01 -.189E+02 0.132E+02 -.299E-04 0.462E-03 0.226E-03
0.111E+03 0.141E+03 -.182E+02 -.114E+03 -.143E+03 0.188E+02 0.293E+01 0.225E+01 -.334E+00 0.864E-04 -.260E-03 0.848E-04
-.163E+03 0.742E+02 0.334E+02 0.167E+03 -.768E+02 -.325E+02 -.365E+01 0.168E+01 -.431E+00 -.205E-03 0.314E-03 0.930E-04
0.111E+03 -.746E+02 -.152E+03 -.111E+03 0.769E+02 0.150E+03 -.111E+01 -.107E+01 0.335E+01 -.202E-03 -.515E-04 0.409E-03
-.655E+01 -.139E+03 0.408E+02 0.187E+02 0.143E+03 -.424E+02 -.140E+02 -.621E+01 0.566E+01 0.308E-03 -.299E-03 -.106E-03
0.842E+01 0.410E+02 -.316E+02 -.833E+01 -.437E+02 0.337E+02 -.566E-01 0.251E+01 -.207E+01 -.435E-04 -.496E-04 0.441E-04
0.454E+02 0.169E+02 0.261E+02 -.480E+02 -.170E+02 -.282E+02 0.253E+01 0.132E+00 0.197E+01 -.282E-04 -.462E-04 0.660E-04
-.304E+02 0.272E+02 0.374E+02 0.317E+02 -.289E+02 -.400E+02 -.128E+01 0.166E+01 0.253E+01 0.163E-04 -.176E-05 -.961E-06
-.446E+02 0.600E+01 -.294E+02 0.468E+02 -.571E+01 0.319E+02 -.206E+01 -.200E+00 -.247E+01 0.584E-04 0.185E-04 0.917E-04
0.533E+02 -.982E+01 -.121E+02 -.574E+02 0.101E+02 0.122E+02 0.324E+01 -.192E+00 0.213E+00 -.107E-03 -.906E-05 0.813E-04
-.779E+01 -.213E+02 -.501E+02 0.915E+01 0.225E+02 0.534E+02 -.137E+01 -.111E+01 -.266E+01 -.437E-05 0.361E-04 0.622E-04
0.713E+01 -.121E+02 0.222E+02 -.778E+01 0.118E+02 -.194E+02 -.173E+00 -.255E+00 0.120E+01 0.140E-04 0.284E-04 0.179E-04
-.742E+01 -.318E+02 0.395E+02 0.707E+01 0.353E+02 -.451E+02 -.410E+00 -.225E+01 0.329E+01 0.123E-04 0.211E-04 -.263E-04
-.342E+02 -.320E+02 -.215E+02 0.368E+02 0.341E+02 0.251E+02 -.193E+01 -.163E+01 -.263E+01 0.513E-04 0.292E-04 0.432E-04
0.132E+02 -.190E+02 -.561E+01 -.125E+02 0.192E+02 0.276E+01 0.297E+00 0.297E+00 -.126E+01 0.520E-05 0.744E-04 0.451E-04
-----------------------------------------------------------------------------------------------
0.256E+02 0.144E+00 -.309E+02 -.373E-13 -.533E-13 0.253E-13 -.256E+02 -.179E+00 0.309E+02 0.499E-04 -.461E-03 0.159E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70827 2.22257 4.90625 0.344869 0.180755 -0.251254
5.65283 4.55016 3.89921 -0.579258 0.871114 -0.270186
3.27099 3.62835 6.70514 0.814858 -3.265264 -0.180957
3.38137 6.00676 5.69201 3.042206 1.972079 -4.530733
3.34129 2.25576 5.81343 -0.192332 0.190433 0.316889
6.04056 3.04555 4.41545 -0.146021 -0.963278 0.455030
2.85169 5.13226 6.87116 -0.676521 1.277766 1.167848
5.17107 6.06699 4.22884 -1.843335 -1.954614 4.060720
3.37143 1.11304 6.74789 0.037578 -0.165655 0.053143
2.17574 2.19541 4.90195 -0.095392 -0.026761 -0.120434
6.62020 2.31216 3.27358 0.053292 0.015205 -0.146851
6.99174 3.15552 5.54752 0.083188 0.092674 0.054049
1.39902 5.20612 6.82036 -0.842797 0.073339 0.277614
3.44896 5.61905 8.11928 -0.006238 0.078193 0.669900
3.37372 8.47406 3.86773 -0.820252 -0.576896 4.003826
5.24185 6.81868 3.08917 -0.767144 1.261272 -2.361517
5.95090 6.69831 5.23549 0.686003 0.447875 0.925345
3.10923 8.22443 5.17615 0.907296 0.491763 -4.122430
-----------------------------------------------------------------------------------
total drift: 0.001479 -0.035442 0.016131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.1899959627 eV
energy without entropy= -86.2015928579 energy(sigma->0) = -86.19386159
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.217
2 1.237 2.977 0.005 4.219
3 1.237 3.013 0.005 4.255
4 1.253 2.869 0.005 4.127
5 0.673 0.964 0.311 1.948
6 0.675 0.964 0.309 1.947
7 0.691 1.053 0.402 2.147
8 0.705 0.897 0.215 1.817
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.158 0.001 0.000 0.159
14 0.157 0.001 0.000 0.157
15 0.106 0.000 0.000 0.106
16 0.164 0.001 0.000 0.165
17 0.158 0.001 0.000 0.159
18 0.096 0.000 0.000 0.096
--------------------------------------------------
tot 9.16 15.72 1.26 26.13
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): 164.645
User time (sec): 163.849
System time (sec): 0.796
Elapsed time (sec): 164.777
Maximum memory used (kb): 888204.
Average memory used (kb): N/A
Minor page faults: 147839
Major page faults: 0
Voluntary context switches: 2450