iterations/neb0_image03_iter22_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:29:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.232 0.479- 5 1.64 6 1.66
2 0.543 0.477 0.382- 6 1.66 8 1.68
3 0.332 0.377 0.661- 7 1.62 5 1.66
4 0.308 0.628 0.591- 18 1.05 7 1.61
5 0.331 0.241 0.568- 10 1.50 9 1.50 1 1.64 3 1.66
6 0.597 0.328 0.434- 11 1.52 12 1.52 1 1.66 2 1.66
7 0.275 0.522 0.708- 13 1.48 14 1.49 4 1.61 3 1.62
8 0.518 0.643 0.389- 16 1.47 17 1.47 15 1.51 2 1.68
9 0.326 0.118 0.655- 5 1.50
10 0.214 0.243 0.474- 5 1.50
11 0.668 0.245 0.329- 6 1.52
12 0.690 0.336 0.553- 6 1.52
13 0.128 0.506 0.720- 7 1.48
14 0.342 0.549 0.839- 7 1.49
15 0.387 0.716 0.373- 8 1.51
16 0.587 0.696 0.272- 8 1.47
17 0.574 0.681 0.520- 8 1.47
18 0.320 0.732 0.585- 4 1.05
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)
0.469572660 0.231817890 0.479200040
0.543406310 0.477124200 0.381731090
0.331701360 0.377409870 0.661438950
0.308264180 0.628169180 0.591153340
0.331258740 0.240743890 0.567676600
0.597114960 0.328427640 0.433694100
0.274720830 0.522133240 0.708142770
0.517566060 0.642713130 0.389105410
0.325832680 0.118362950 0.654703150
0.214451820 0.243320100 0.473658310
0.667903900 0.244894440 0.328755130
0.690376720 0.336432820 0.553267950
0.127685810 0.506462310 0.720179390
0.341928940 0.548986030 0.838505790
0.387047040 0.716051460 0.372698380
0.587491920 0.696476140 0.272094660
0.573865040 0.680844110 0.519661010
0.319897180 0.732148580 0.585391920
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)
0.46957266 0.23181789 0.47920004
0.54340631 0.47712420 0.38173109
0.33170136 0.37740987 0.66143895
0.30826418 0.62816918 0.59115334
0.33125874 0.24074389 0.56767660
0.59711496 0.32842764 0.43369410
0.27472083 0.52213324 0.70814277
0.51756606 0.64271313 0.38910541
0.32583268 0.11836295 0.65470315
0.21445182 0.24332010 0.47365831
0.66790390 0.24489444 0.32875513
0.69037672 0.33643282 0.55326795
0.12768581 0.50646231 0.72017939
0.34192894 0.54898603 0.83850579
0.38704704 0.71605146 0.37269838
0.58749192 0.69647614 0.27209466
0.57386504 0.68084411 0.51966101
0.31989718 0.73214858 0.58539192
position of ions in cartesian coordinates (Angst):
4.69572660 2.31817890 4.79200040
5.43406310 4.77124200 3.81731090
3.31701360 3.77409870 6.61438950
3.08264180 6.28169180 5.91153340
3.31258740 2.40743890 5.67676600
5.97114960 3.28427640 4.33694100
2.74720830 5.22133240 7.08142770
5.17566060 6.42713130 3.89105410
3.25832680 1.18362950 6.54703150
2.14451820 2.43320100 4.73658310
6.67903900 2.44894440 3.28755130
6.90376720 3.36432820 5.53267950
1.27685810 5.06462310 7.20179390
3.41928940 5.48986030 8.38505790
3.87047040 7.16051460 3.72698380
5.87491920 6.96476140 2.72094660
5.73865040 6.80844110 5.19661010
3.19897180 7.32148580 5.85391920
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1352
Maximum index for augmentation-charges 4062 (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) : 0.3641478E+03 (-0.1429314E+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 = 939.26083317
-Hartree energ DENC = -2738.66793731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74560419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01141080
eigenvalues EBANDS = -268.90412048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.14778676 eV
energy without entropy = 364.15919756 energy(sigma->0) = 364.15159036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3599093E+03 (-0.3468310E+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 = 939.26083317
-Hartree energ DENC = -2738.66793731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74560419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00568856
eigenvalues EBANDS = -628.83048985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.23851675 eV
energy without entropy = 4.23282819 energy(sigma->0) = 4.23662056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9925118E+02 (-0.9889617E+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 = 939.26083317
-Hartree energ DENC = -2738.66793731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74560419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01795337
eigenvalues EBANDS = -728.09393775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.01266634 eV
energy without entropy = -95.03061971 energy(sigma->0) = -95.01865079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4415194E+01 (-0.4403448E+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 = 939.26083317
-Hartree energ DENC = -2738.66793731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74560419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02887326
eigenvalues EBANDS = -732.52005202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.42786072 eV
energy without entropy = -99.45673398 energy(sigma->0) = -99.43748514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8560327E-01 (-0.8555946E-01)
number of electron 50.0000177 magnetization
augmentation part 2.6661257 magnetization
Broyden mixing:
rms(total) = 0.22021E+01 rms(broyden)= 0.22010E+01
rms(prec ) = 0.27152E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2738.66793731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74560419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02816274
eigenvalues EBANDS = -732.60494477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.51346399 eV
energy without entropy = -99.54162673 energy(sigma->0) = -99.52285157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8535570E+01 (-0.3056704E+01)
number of electron 50.0000148 magnetization
augmentation part 2.1014488 magnetization
Broyden mixing:
rms(total) = 0.11449E+01 rms(broyden)= 0.11445E+01
rms(prec ) = 0.12814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2840.66210673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.38305441
PAW double counting = 3074.76769215 -3013.16045574
entropy T*S EENTRO = 0.02623707
eigenvalues EBANDS = -627.22829994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97789440 eV
energy without entropy = -91.00413147 energy(sigma->0) = -90.98664009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8337176E+00 (-0.1729920E+00)
number of electron 50.0000146 magnetization
augmentation part 2.0193622 magnetization
Broyden mixing:
rms(total) = 0.48260E+00 rms(broyden)= 0.48253E+00
rms(prec ) = 0.59249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.1262 1.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2865.41204127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.36037938
PAW double counting = 4623.60005122 -4562.09700120
entropy T*S EENTRO = 0.02445367
eigenvalues EBANDS = -603.51600299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14417683 eV
energy without entropy = -90.16863050 energy(sigma->0) = -90.15232805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4013068E+00 (-0.6306686E-01)
number of electron 50.0000147 magnetization
augmentation part 2.0421144 magnetization
Broyden mixing:
rms(total) = 0.16230E+00 rms(broyden)= 0.16229E+00
rms(prec ) = 0.22610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
2.1667 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2880.66515057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.61266637
PAW double counting = 5336.84561063 -5275.34539972
entropy T*S EENTRO = 0.02330999
eigenvalues EBANDS = -589.10989110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74287004 eV
energy without entropy = -89.76618003 energy(sigma->0) = -89.75064004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8655837E-01 (-0.1325751E-01)
number of electron 50.0000147 magnetization
augmentation part 2.0446740 magnetization
Broyden mixing:
rms(total) = 0.44833E-01 rms(broyden)= 0.44809E-01
rms(prec ) = 0.90314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
2.3557 1.1042 1.1042 1.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2896.41065772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59776996
PAW double counting = 5604.81919383 -5543.37446859
entropy T*S EENTRO = 0.02347402
eigenvalues EBANDS = -574.20760752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65631167 eV
energy without entropy = -89.67978569 energy(sigma->0) = -89.66413634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8008993E-02 (-0.4382751E-02)
number of electron 50.0000147 magnetization
augmentation part 2.0344297 magnetization
Broyden mixing:
rms(total) = 0.32790E-01 rms(broyden)= 0.32774E-01
rms(prec ) = 0.57985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.2305 2.2305 0.9086 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2904.87964212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95984865
PAW double counting = 5645.41221137 -5583.98312864
entropy T*S EENTRO = 0.02352370
eigenvalues EBANDS = -566.07710000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64830267 eV
energy without entropy = -89.67182637 energy(sigma->0) = -89.65614391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3562663E-02 (-0.6618268E-03)
number of electron 50.0000147 magnetization
augmentation part 2.0374808 magnetization
Broyden mixing:
rms(total) = 0.12142E-01 rms(broyden)= 0.12140E-01
rms(prec ) = 0.33535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.6221 2.1736 1.0292 1.0829 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2906.40965780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92577685
PAW double counting = 5591.74054071 -5530.27910587
entropy T*S EENTRO = 0.02365950
eigenvalues EBANDS = -564.54906309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65186534 eV
energy without entropy = -89.67552484 energy(sigma->0) = -89.65975184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3084582E-02 (-0.5303596E-03)
number of electron 50.0000147 magnetization
augmentation part 2.0401936 magnetization
Broyden mixing:
rms(total) = 0.12497E-01 rms(broyden)= 0.12491E-01
rms(prec ) = 0.23809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
2.6992 2.6992 0.9563 1.1659 1.1659 1.0826 1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2909.12641965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00045140
PAW double counting = 5587.95903847 -5526.48538017
entropy T*S EENTRO = 0.02367916
eigenvalues EBANDS = -561.92230349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65494992 eV
energy without entropy = -89.67862908 energy(sigma->0) = -89.66284297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3390885E-02 (-0.1769967E-03)
number of electron 50.0000147 magnetization
augmentation part 2.0384082 magnetization
Broyden mixing:
rms(total) = 0.78869E-02 rms(broyden)= 0.78841E-02
rms(prec ) = 0.14998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
3.5756 2.3214 2.3214 0.9382 1.0847 1.0847 1.0262 1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2910.38712633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00306526
PAW double counting = 5574.80941584 -5513.33263898
entropy T*S EENTRO = 0.02367413
eigenvalues EBANDS = -560.67071509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65834080 eV
energy without entropy = -89.68201493 energy(sigma->0) = -89.66623218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3148917E-02 (-0.1012694E-03)
number of electron 50.0000147 magnetization
augmentation part 2.0376233 magnetization
Broyden mixing:
rms(total) = 0.55175E-02 rms(broyden)= 0.55161E-02
rms(prec ) = 0.91070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
4.3324 2.4633 2.4633 1.1466 1.1466 1.0480 0.8941 0.9712 0.9712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2911.80129644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04197317
PAW double counting = 5587.08862849 -5525.61139304
entropy T*S EENTRO = 0.02372339
eigenvalues EBANDS = -559.29910966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66148972 eV
energy without entropy = -89.68521311 energy(sigma->0) = -89.66939752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2530854E-02 (-0.5008430E-04)
number of electron 50.0000147 magnetization
augmentation part 2.0375756 magnetization
Broyden mixing:
rms(total) = 0.29613E-02 rms(broyden)= 0.29593E-02
rms(prec ) = 0.50092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8128
5.3864 2.6728 2.2105 1.7265 1.0084 1.0084 1.1149 1.1149 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2912.16862703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04244435
PAW double counting = 5585.45599829 -5523.97976406
entropy T*S EENTRO = 0.02372486
eigenvalues EBANDS = -558.93378134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66402058 eV
energy without entropy = -89.68774543 energy(sigma->0) = -89.67192886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1288974E-02 (-0.2550922E-04)
number of electron 50.0000147 magnetization
augmentation part 2.0386593 magnetization
Broyden mixing:
rms(total) = 0.25829E-02 rms(broyden)= 0.25815E-02
rms(prec ) = 0.37977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8295
5.7804 2.8166 2.4761 1.7711 1.0000 1.0000 1.1383 1.1383 1.1048 0.9495
0.9495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2912.09173464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02856274
PAW double counting = 5581.78753831 -5520.30854286
entropy T*S EENTRO = 0.02370111
eigenvalues EBANDS = -559.00081856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66530955 eV
energy without entropy = -89.68901066 energy(sigma->0) = -89.67320992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7196150E-03 (-0.7707686E-05)
number of electron 50.0000147 magnetization
augmentation part 2.0384528 magnetization
Broyden mixing:
rms(total) = 0.12218E-02 rms(broyden)= 0.12215E-02
rms(prec ) = 0.18178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9754
6.7676 3.3219 2.5398 2.3298 1.6735 1.0154 1.0154 1.1129 1.1129 0.9256
0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2912.20461127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03148395
PAW double counting = 5584.52151511 -5523.04365380
entropy T*S EENTRO = 0.02371892
eigenvalues EBANDS = -558.89046644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66602916 eV
energy without entropy = -89.68974808 energy(sigma->0) = -89.67393547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4346681E-03 (-0.9774419E-05)
number of electron 50.0000147 magnetization
augmentation part 2.0381386 magnetization
Broyden mixing:
rms(total) = 0.12605E-02 rms(broyden)= 0.12595E-02
rms(prec ) = 0.16197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9154
6.9900 3.6798 2.5623 2.2041 1.6098 1.0038 1.0038 1.0952 1.0952 0.9266
0.9266 0.9018 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2912.18665761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02982094
PAW double counting = 5585.81272456 -5524.33511568
entropy T*S EENTRO = 0.02372517
eigenvalues EBANDS = -558.90694556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66646383 eV
energy without entropy = -89.69018900 energy(sigma->0) = -89.67437222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3683769E-04 (-0.6006023E-06)
number of electron 50.0000147 magnetization
augmentation part 2.0382109 magnetization
Broyden mixing:
rms(total) = 0.78027E-03 rms(broyden)= 0.78022E-03
rms(prec ) = 0.10220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
7.2321 3.8267 2.5203 2.2051 1.3376 1.3376 1.4086 1.0459 1.0459 1.1006
1.1006 0.9347 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2912.17223784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02906164
PAW double counting = 5585.31373283 -5523.83593503
entropy T*S EENTRO = 0.02371255
eigenvalues EBANDS = -558.92081918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66650067 eV
energy without entropy = -89.69021322 energy(sigma->0) = -89.67440485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.7466577E-04 (-0.3588249E-05)
number of electron 50.0000147 magnetization
augmentation part 2.0384392 magnetization
Broyden mixing:
rms(total) = 0.80588E-03 rms(broyden)= 0.80486E-03
rms(prec ) = 0.10453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
7.4381 3.9701 2.4808 2.4808 1.4802 1.4802 1.1437 1.1437 0.9355 0.9249
0.9249 0.9778 0.9778 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2912.14997755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02810649
PAW double counting = 5584.57569204 -5523.09767501
entropy T*S EENTRO = 0.02370054
eigenvalues EBANDS = -558.94240621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66657534 eV
energy without entropy = -89.69027587 energy(sigma->0) = -89.67447551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3010946E-04 (-0.6671035E-06)
number of electron 50.0000147 magnetization
augmentation part 2.0383239 magnetization
Broyden mixing:
rms(total) = 0.27245E-03 rms(broyden)= 0.27234E-03
rms(prec ) = 0.36885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9353
7.7010 4.4204 2.6674 2.4152 2.0301 1.6784 1.1059 1.1059 1.0101 1.0101
1.1028 1.1028 0.9501 0.9501 0.8577 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2912.16123098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02890147
PAW double counting = 5585.02420424 -5523.54654448
entropy T*S EENTRO = 0.02371155
eigenvalues EBANDS = -558.93163161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66660545 eV
energy without entropy = -89.69031700 energy(sigma->0) = -89.67450930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.2257757E-04 (-0.8385043E-06)
number of electron 50.0000147 magnetization
augmentation part 2.0382491 magnetization
Broyden mixing:
rms(total) = 0.22399E-03 rms(broyden)= 0.22355E-03
rms(prec ) = 0.28344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
7.7413 4.6848 2.8236 2.2743 2.2743 1.6574 1.0080 1.0080 1.0050 1.0050
1.1170 1.1170 0.9661 0.9661 0.8885 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2912.16343866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02910258
PAW double counting = 5585.02556850 -5523.54797618
entropy T*S EENTRO = 0.02371720
eigenvalues EBANDS = -558.92958584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66662802 eV
energy without entropy = -89.69034523 energy(sigma->0) = -89.67453376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5149871E-05 (-0.1225861E-06)
number of electron 50.0000147 magnetization
augmentation part 2.0382491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.26083317
-Hartree energ DENC = -2912.16213009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02902295
PAW double counting = 5584.96291293 -5523.48528056
entropy T*S EENTRO = 0.02371508
eigenvalues EBANDS = -558.93085785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66663317 eV
energy without entropy = -89.69034826 energy(sigma->0) = -89.67453820
--------------------------------------------------------------------------------------------------------
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 -79.5472 2 -79.6026 3 -79.6216 4 -79.8634 5 -93.1704
6 -93.2071 7 -92.9208 8 -92.7395 9 -39.7012 10 -39.6213
11 -39.5034 12 -39.4455 13 -39.3773 14 -39.4998 15 -39.6526
16 -39.4513 17 -39.6759 18 -43.6176
E-fermi : -5.6328 XC(G=0): -2.6432 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1583 2.00000
2 -23.8244 2.00000
3 -23.4849 2.00000
4 -23.1873 2.00000
5 -14.0561 2.00000
6 -13.4256 2.00000
7 -12.6989 2.00000
8 -11.5289 2.00000
9 -10.4712 2.00000
10 -9.9164 2.00000
11 -9.3270 2.00000
12 -9.2292 2.00000
13 -8.8161 2.00000
14 -8.5952 2.00000
15 -8.3831 2.00000
16 -8.1535 2.00000
17 -7.7569 2.00000
18 -7.3181 2.00000
19 -7.1736 2.00000
20 -6.9971 2.00000
21 -6.8403 2.00000
22 -6.2611 2.00008
23 -6.1163 2.00332
24 -5.9537 2.04572
25 -5.7797 1.94277
26 -0.3719 -0.00000
27 0.0303 0.00000
28 0.4298 0.00000
29 0.6018 0.00000
30 0.7355 0.00000
31 1.2611 0.00000
32 1.2853 0.00000
33 1.4028 0.00000
34 1.6004 0.00000
35 1.7509 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1588 2.00000
2 -23.8248 2.00000
3 -23.4854 2.00000
4 -23.1879 2.00000
5 -14.0564 2.00000
6 -13.4259 2.00000
7 -12.6993 2.00000
8 -11.5294 2.00000
9 -10.4705 2.00000
10 -9.9165 2.00000
11 -9.3291 2.00000
12 -9.2299 2.00000
13 -8.8160 2.00000
14 -8.5947 2.00000
15 -8.3833 2.00000
16 -8.1541 2.00000
17 -7.7581 2.00000
18 -7.3191 2.00000
19 -7.1749 2.00000
20 -6.9988 2.00000
21 -6.8415 2.00000
22 -6.2622 2.00008
23 -6.1166 2.00330
24 -5.9480 2.04837
25 -5.7872 1.96500
26 -0.3408 -0.00000
27 0.0801 0.00000
28 0.4676 0.00000
29 0.7017 0.00000
30 0.7236 0.00000
31 0.9616 0.00000
32 1.2370 0.00000
33 1.3752 0.00000
34 1.6295 0.00000
35 1.7464 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1587 2.00000
2 -23.8249 2.00000
3 -23.4854 2.00000
4 -23.1879 2.00000
5 -14.0549 2.00000
6 -13.4261 2.00000
7 -12.7028 2.00000
8 -11.5292 2.00000
9 -10.4665 2.00000
10 -9.9152 2.00000
11 -9.3269 2.00000
12 -9.2373 2.00000
13 -8.8150 2.00000
14 -8.5972 2.00000
15 -8.3861 2.00000
16 -8.1556 2.00000
17 -7.7582 2.00000
18 -7.3182 2.00000
19 -7.1710 2.00000
20 -6.9918 2.00000
21 -6.8387 2.00000
22 -6.2646 2.00007
23 -6.1180 2.00321
24 -5.9534 2.04585
25 -5.7760 1.93060
26 -0.3906 -0.00000
27 0.0298 0.00000
28 0.3859 0.00000
29 0.5843 0.00000
30 0.9026 0.00000
31 0.9972 0.00000
32 1.1890 0.00000
33 1.4886 0.00000
34 1.5144 0.00000
35 1.6487 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1589 2.00000
2 -23.8248 2.00000
3 -23.4854 2.00000
4 -23.1878 2.00000
5 -14.0565 2.00000
6 -13.4258 2.00000
7 -12.6994 2.00000
8 -11.5295 2.00000
9 -10.4709 2.00000
10 -9.9169 2.00000
11 -9.3281 2.00000
12 -9.2290 2.00000
13 -8.8169 2.00000
14 -8.5957 2.00000
15 -8.3829 2.00000
16 -8.1540 2.00000
17 -7.7584 2.00000
18 -7.3189 2.00000
19 -7.1749 2.00000
20 -6.9979 2.00000
21 -6.8401 2.00000
22 -6.2622 2.00008
23 -6.1161 2.00334
24 -5.9544 2.04539
25 -5.7817 1.94875
26 -0.3575 -0.00000
27 0.0992 0.00000
28 0.4547 0.00000
29 0.6145 0.00000
30 0.7193 0.00000
31 1.0559 0.00000
32 1.3034 0.00000
33 1.4142 0.00000
34 1.4997 0.00000
35 1.7390 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1587 2.00000
2 -23.8249 2.00000
3 -23.4854 2.00000
4 -23.1878 2.00000
5 -14.0548 2.00000
6 -13.4261 2.00000
7 -12.7029 2.00000
8 -11.5292 2.00000
9 -10.4655 2.00000
10 -9.9148 2.00000
11 -9.3285 2.00000
12 -9.2376 2.00000
13 -8.8144 2.00000
14 -8.5961 2.00000
15 -8.3858 2.00000
16 -8.1556 2.00000
17 -7.7589 2.00000
18 -7.3182 2.00000
19 -7.1715 2.00000
20 -6.9927 2.00000
21 -6.8394 2.00000
22 -6.2649 2.00007
23 -6.1175 2.00324
24 -5.9469 2.04887
25 -5.7828 1.95223
26 -0.3787 -0.00000
27 0.0760 0.00000
28 0.5240 0.00000
29 0.5649 0.00000
30 0.8811 0.00000
31 1.0614 0.00000
32 1.1496 0.00000
33 1.2820 0.00000
34 1.4882 0.00000
35 1.6151 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1588 2.00000
2 -23.8248 2.00000
3 -23.4854 2.00000
4 -23.1879 2.00000
5 -14.0549 2.00000
6 -13.4259 2.00000
7 -12.7029 2.00000
8 -11.5294 2.00000
9 -10.4661 2.00000
10 -9.9154 2.00000
11 -9.3276 2.00000
12 -9.2367 2.00000
13 -8.8153 2.00000
14 -8.5973 2.00000
15 -8.3853 2.00000
16 -8.1555 2.00000
17 -7.7590 2.00000
18 -7.3181 2.00000
19 -7.1716 2.00000
20 -6.9916 2.00000
21 -6.8378 2.00000
22 -6.2650 2.00007
23 -6.1172 2.00326
24 -5.9532 2.04594
25 -5.7770 1.93403
26 -0.3737 -0.00000
27 0.0384 0.00000
28 0.4405 0.00000
29 0.6553 0.00000
30 0.8686 0.00000
31 0.9773 0.00000
32 1.1848 0.00000
33 1.3555 0.00000
34 1.4596 0.00000
35 1.6898 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1587 2.00000
2 -23.8249 2.00000
3 -23.4853 2.00000
4 -23.1879 2.00000
5 -14.0564 2.00000
6 -13.4258 2.00000
7 -12.6994 2.00000
8 -11.5296 2.00000
9 -10.4701 2.00000
10 -9.9166 2.00000
11 -9.3297 2.00000
12 -9.2294 2.00000
13 -8.8162 2.00000
14 -8.5945 2.00000
15 -8.3827 2.00000
16 -8.1541 2.00000
17 -7.7590 2.00000
18 -7.3189 2.00000
19 -7.1751 2.00000
20 -6.9988 2.00000
21 -6.8407 2.00000
22 -6.2624 2.00008
23 -6.1158 2.00336
24 -5.9479 2.04843
25 -5.7884 1.96835
26 -0.3320 -0.00000
27 0.1153 0.00000
28 0.5368 0.00000
29 0.6307 0.00000
30 0.8866 0.00000
31 0.9485 0.00000
32 1.2428 0.00000
33 1.3007 0.00000
34 1.5289 0.00000
35 1.5889 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1583 2.00000
2 -23.8245 2.00000
3 -23.4849 2.00000
4 -23.1875 2.00000
5 -14.0547 2.00000
6 -13.4258 2.00000
7 -12.7026 2.00000
8 -11.5289 2.00000
9 -10.4648 2.00000
10 -9.9147 2.00000
11 -9.3288 2.00000
12 -9.2368 2.00000
13 -8.8143 2.00000
14 -8.5957 2.00000
15 -8.3847 2.00000
16 -8.1551 2.00000
17 -7.7593 2.00000
18 -7.3174 2.00000
19 -7.1713 2.00000
20 -6.9921 2.00000
21 -6.8380 2.00000
22 -6.2648 2.00007
23 -6.1163 2.00332
24 -5.9463 2.04913
25 -5.7833 1.95362
26 -0.3638 -0.00000
27 0.0795 0.00000
28 0.5433 0.00000
29 0.5712 0.00000
30 0.9803 0.00000
31 1.0988 0.00000
32 1.2114 0.00000
33 1.2999 0.00000
34 1.4504 0.00000
35 1.6041 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
13.655 -16.730 -0.048 -0.022 0.009 0.061 0.027 -0.011
-16.730 20.527 0.062 0.028 -0.011 -0.078 -0.035 0.014
-0.048 0.062 -10.228 0.012 -0.036 12.631 -0.016 0.048
-0.022 0.028 0.012 -10.226 0.061 -0.016 12.629 -0.081
0.009 -0.011 -0.036 0.061 -10.312 0.048 -0.081 12.743
0.061 -0.078 12.631 -0.016 0.048 -15.518 0.022 -0.064
0.027 -0.035 -0.016 12.629 -0.081 0.022 -15.514 0.109
-0.011 0.014 0.048 -0.081 12.743 -0.064 0.109 -15.668
total augmentation occupancy for first ion, spin component: 1
2.990 0.561 0.164 0.075 -0.031 0.066 0.030 -0.012
0.561 0.138 0.158 0.070 -0.028 0.031 0.014 -0.005
0.164 0.158 2.260 -0.019 0.065 0.284 -0.016 0.049
0.075 0.070 -0.019 2.278 -0.117 -0.016 0.284 -0.084
-0.031 -0.028 0.065 -0.117 2.435 0.049 -0.084 0.400
0.066 0.031 0.284 -0.016 0.049 0.040 -0.005 0.014
0.030 0.014 -0.016 0.284 -0.084 -0.005 0.041 -0.023
-0.012 -0.005 0.049 -0.084 0.400 0.014 -0.023 0.074
------------------------ 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 -87.97983 1175.07055 -147.83202 -93.76196 -66.06173 -633.74784
Hartree 703.58894 1539.43972 669.12189 -62.09825 -36.56632 -455.00954
E(xc) -203.92337 -202.68416 -203.97050 -0.01405 -0.05681 -0.40599
Local -1208.81746 -3252.18453 -1116.42558 155.89192 100.00230 1075.76940
n-local 15.38150 16.59744 16.31584 -1.82110 -1.19523 0.40801
augment 8.20832 5.63071 8.24530 0.19290 0.21532 0.45903
Kinetic 762.99765 700.51003 764.97869 3.66556 3.93521 10.74867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0111884 -10.0871887 -2.0333260 2.0550106 0.2727450 -1.7782540
in kB -4.8244578 -16.1614650 -3.2577489 3.2924914 0.4369858 -2.8490783
external PRESSURE = -8.0812239 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
-----------------------------------------------------------------------------------------------
-.386E+02 0.188E+03 0.628E+02 0.422E+02 -.208E+03 -.716E+02 -.353E+01 0.201E+02 0.884E+01 0.137E-03 -.447E-04 0.256E-04
-.640E+02 -.394E+02 0.135E+03 0.602E+02 0.370E+02 -.147E+03 0.356E+01 0.200E+01 0.115E+02 0.111E-03 -.209E-03 -.457E-03
0.296E+02 0.628E+02 -.141E+03 -.180E+02 -.663E+02 0.149E+03 -.113E+02 0.247E+01 -.938E+01 0.576E-04 -.144E-03 0.111E-03
0.691E+02 -.145E+03 0.241E+02 -.665E+02 0.132E+03 -.483E+02 -.201E+01 0.167E+02 0.232E+02 0.351E-04 0.105E-03 -.141E-03
0.116E+03 0.134E+03 -.135E+02 -.118E+03 -.137E+03 0.124E+02 0.225E+01 0.255E+01 0.122E+01 -.422E-03 0.120E-03 0.432E-03
-.163E+03 0.551E+02 0.339E+02 0.167E+03 -.581E+02 -.323E+02 -.380E+01 0.293E+01 -.140E+01 0.179E-03 0.114E-02 -.546E-03
0.940E+02 -.510E+02 -.156E+03 -.964E+02 0.512E+02 0.159E+03 0.183E+01 -.527E+00 -.195E+01 0.148E-03 -.114E-03 -.294E-03
-.220E+02 -.132E+03 0.533E+02 0.253E+02 0.139E+03 -.536E+02 -.292E+01 -.707E+01 0.233E+00 0.264E-03 -.960E-03 -.112E-03
0.110E+02 0.410E+02 -.273E+02 -.110E+02 -.433E+02 0.290E+02 0.104E+00 0.251E+01 -.178E+01 -.445E-04 -.588E-04 0.889E-05
0.445E+02 0.147E+02 0.272E+02 -.468E+02 -.147E+02 -.290E+02 0.240E+01 -.488E-01 0.196E+01 -.719E-04 -.326E-04 0.224E-04
-.324E+02 0.263E+02 0.329E+02 0.335E+02 -.274E+02 -.349E+02 -.142E+01 0.175E+01 0.203E+01 0.707E-04 -.448E-04 -.439E-04
-.429E+02 0.486E+01 -.291E+02 0.445E+02 -.446E+01 0.311E+02 -.184E+01 -.744E-01 -.236E+01 0.686E-04 0.150E-05 -.111E-04
0.505E+02 -.188E+01 -.178E+02 -.538E+02 0.166E+01 0.181E+02 0.314E+01 0.371E+00 -.227E+00 -.527E-04 -.422E-04 0.700E-05
-.974E+01 -.135E+02 -.486E+02 0.111E+02 0.142E+02 0.513E+02 -.143E+01 -.493E+00 -.276E+01 0.231E-04 0.170E-05 0.215E-04
0.236E+02 -.306E+02 0.240E+02 -.263E+02 0.315E+02 -.244E+02 0.253E+01 -.155E+01 0.382E+00 0.299E-04 0.584E-04 0.199E-04
-.213E+02 -.255E+02 0.351E+02 0.233E+02 0.268E+02 -.380E+02 -.148E+01 -.120E+01 0.261E+01 0.489E-04 0.180E-04 -.182E-04
-.297E+02 -.280E+02 -.255E+02 0.311E+02 0.291E+02 0.286E+02 -.122E+01 -.753E+00 -.286E+01 -.499E-05 -.441E-05 -.234E-04
0.138E+01 -.943E+02 -.727E-01 -.109E+01 0.973E+02 0.270E-01 -.736E+00 -.623E+01 0.583E+00 0.434E-05 -.125E-03 0.118E-04
-----------------------------------------------------------------------------------------------
0.159E+02 -.333E+02 -.299E+02 -.320E-13 0.711E-13 -.402E-13 -.159E+02 0.334E+02 0.298E+02 0.581E-03 -.334E-03 -.987E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69573 2.31818 4.79200 0.065087 0.325444 -0.023772
5.43406 4.77124 3.81731 -0.251105 -0.365105 0.071012
3.31701 3.77410 6.61439 0.299715 -1.034363 -0.530033
3.08264 6.28169 5.91153 0.602015 3.532295 -1.032146
3.31259 2.40744 5.67677 -0.021085 0.280169 0.100626
5.97115 3.28428 4.33694 -0.116434 -0.134936 0.151971
2.74721 5.22133 7.08143 -0.480860 -0.374273 0.976301
5.17566 6.42713 3.89105 0.383711 -0.396896 -0.061660
3.25833 1.18363 6.54703 0.018176 0.251877 -0.057070
2.14452 2.43320 4.73658 0.095749 0.026902 0.127423
6.67904 2.44894 3.28755 -0.293322 0.606252 0.052702
6.90377 3.36433 5.53268 -0.306913 0.325035 -0.334944
1.27686 5.06462 7.20179 -0.147882 0.147780 0.138887
3.41929 5.48986 8.38506 -0.063202 0.226045 -0.034682
3.87047 7.16051 3.72698 -0.127539 -0.673794 0.008025
5.87492 6.96476 2.72095 0.570135 0.137134 -0.278334
5.73865 6.80844 5.19661 0.217491 0.352484 0.186961
3.19897 7.32149 5.85392 -0.443739 -3.232048 0.538734
-----------------------------------------------------------------------------------
total drift: -0.012704 0.018407 -0.018285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6666331729 eV
energy without entropy= -89.6903482551 energy(sigma->0) = -89.67453820
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.960 0.005 4.205
2 1.229 2.957 0.004 4.190
3 1.233 2.982 0.004 4.219
4 1.237 2.943 0.007 4.187
5 0.668 0.942 0.297 1.908
6 0.663 0.919 0.283 1.866
7 0.674 0.980 0.329 1.983
8 0.684 0.963 0.199 1.846
9 0.151 0.001 0.000 0.151
10 0.151 0.001 0.000 0.151
11 0.148 0.001 0.000 0.149
12 0.148 0.001 0.000 0.149
13 0.154 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.155 0.001 0.000 0.156
17 0.153 0.001 0.000 0.154
18 0.129 0.004 0.000 0.134
--------------------------------------------------
tot 9.12 15.66 1.13 25.90
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.243
User time (sec): 159.431
System time (sec): 0.812
Elapsed time (sec): 160.347
Maximum memory used (kb): 884280.
Average memory used (kb): N/A
Minor page faults: 190537
Major page faults: 0
Voluntary context switches: 3282