./iterations/neb0_image02_iter280_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:34:25
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 0.455 0.268 0.487- 6 1.64 5 1.64
2 0.536 0.494 0.366- 6 1.64 8 1.65
3 0.312 0.358 0.698- 5 1.64 7 1.66
4 0.253 0.611 0.609- 18 0.98 7 1.65
5 0.325 0.241 0.583- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.350 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.240 0.503 0.734- 13 1.49 14 1.49 4 1.65 3 1.66
8 0.565 0.656 0.356- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.347 0.111 0.652- 5 1.49
10 0.204 0.238 0.496- 5 1.49
11 0.643 0.268 0.318- 6 1.49
12 0.682 0.374 0.538- 6 1.49
13 0.094 0.484 0.754- 7 1.49
14 0.311 0.553 0.855- 7 1.49
15 0.439 0.721 0.314- 8 1.49
16 0.674 0.685 0.258- 8 1.49
17 0.604 0.708 0.491- 8 1.50
18 0.342 0.650 0.594- 4 0.98
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)
0.455220090 0.268226350 0.486669410
0.536152160 0.494010080 0.365587510
0.311618170 0.357806190 0.697729670
0.253148850 0.611137680 0.609433400
0.325324900 0.240946020 0.582930760
0.584065620 0.349926340 0.427743330
0.240487920 0.502883100 0.733671870
0.565314900 0.655885020 0.356470360
0.347419970 0.110611580 0.651845340
0.203637740 0.237888220 0.496332210
0.642502580 0.268086100 0.318284410
0.681909490 0.374147000 0.537972320
0.094180120 0.483829030 0.753928310
0.310793230 0.553111450 0.855153130
0.438776310 0.721102770 0.314136500
0.673901640 0.684870330 0.258190350
0.604115200 0.707982640 0.491437690
0.341517550 0.650068340 0.593541130
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)
0.45522009 0.26822635 0.48666941
0.53615216 0.49401008 0.36558751
0.31161817 0.35780619 0.69772967
0.25314885 0.61113768 0.60943340
0.32532490 0.24094602 0.58293076
0.58406562 0.34992634 0.42774333
0.24048792 0.50288310 0.73367187
0.56531490 0.65588502 0.35647036
0.34741997 0.11061158 0.65184534
0.20363774 0.23788822 0.49633221
0.64250258 0.26808610 0.31828441
0.68190949 0.37414700 0.53797232
0.09418012 0.48382903 0.75392831
0.31079323 0.55311145 0.85515313
0.43877631 0.72110277 0.31413650
0.67390164 0.68487033 0.25819035
0.60411520 0.70798264 0.49143769
0.34151755 0.65006834 0.59354113
position of ions in cartesian coordinates (Angst):
4.55220090 2.68226350 4.86669410
5.36152160 4.94010080 3.65587510
3.11618170 3.57806190 6.97729670
2.53148850 6.11137680 6.09433400
3.25324900 2.40946020 5.82930760
5.84065620 3.49926340 4.27743330
2.40487920 5.02883100 7.33671870
5.65314900 6.55885020 3.56470360
3.47419970 1.10611580 6.51845340
2.03637740 2.37888220 4.96332210
6.42502580 2.68086100 3.18284410
6.81909490 3.74147000 5.37972320
0.94180120 4.83829030 7.53928310
3.10793230 5.53111450 8.55153130
4.38776310 7.21102770 3.14136500
6.73901640 6.84870330 2.58190350
6.04115200 7.07982640 4.91437690
3.41517550 6.50068340 5.93541130
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1347
Maximum index for augmentation-charges 4070 (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 : 624
total energy-change (2. order) : 0.3652188E+03 (-0.1429273E+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 = 825.78560734
-Hartree energ DENC = -2621.32558440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76091034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00994902
eigenvalues EBANDS = -271.71702473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.21877752 eV
energy without entropy = 365.22872654 energy(sigma->0) = 365.22209386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3628695E+03 (-0.3506025E+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 = 825.78560734
-Hartree energ DENC = -2621.32558440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76091034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00297249
eigenvalues EBANDS = -634.59943268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.34929108 eV
energy without entropy = 2.34631859 energy(sigma->0) = 2.34830025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9781532E+02 (-0.9747269E+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 = 825.78560734
-Hartree energ DENC = -2621.32558440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76091034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02188890
eigenvalues EBANDS = -732.43366447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46602431 eV
energy without entropy = -95.48791320 energy(sigma->0) = -95.47332061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4740163E+01 (-0.4728994E+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 = 825.78560734
-Hartree energ DENC = -2621.32558440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76091034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02804977
eigenvalues EBANDS = -737.17998860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20618756 eV
energy without entropy = -100.23423733 energy(sigma->0) = -100.21553749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9430183E-01 (-0.9426716E-01)
number of electron 49.9999973 magnetization
augmentation part 2.6676082 magnetization
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22153E+01
rms(prec ) = 0.27279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2621.32558440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76091034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02771402
eigenvalues EBANDS = -737.27395468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30048939 eV
energy without entropy = -100.32820341 energy(sigma->0) = -100.30972740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8636188E+01 (-0.3090346E+01)
number of electron 49.9999978 magnetization
augmentation part 2.1041938 magnetization
Broyden mixing:
rms(total) = 0.11679E+01 rms(broyden)= 0.11675E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
1.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2724.31544083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53185323
PAW double counting = 3098.42074435 -3036.82642252
entropy T*S EENTRO = 0.02579456
eigenvalues EBANDS = -630.92158919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66430187 eV
energy without entropy = -91.69009644 energy(sigma->0) = -91.67290006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8152457E+00 (-0.1797745E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0172525 magnetization
Broyden mixing:
rms(total) = 0.48439E+00 rms(broyden)= 0.48432E+00
rms(prec ) = 0.59008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
1.1406 1.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2750.31622157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61478639
PAW double counting = 4714.58344437 -4653.09304077
entropy T*S EENTRO = 0.02266696
eigenvalues EBANDS = -606.08145005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84905614 eV
energy without entropy = -90.87172310 energy(sigma->0) = -90.85661180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3783043E+00 (-0.5530838E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0403775 magnetization
Broyden mixing:
rms(total) = 0.16905E+00 rms(broyden)= 0.16903E+00
rms(prec ) = 0.22862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.1983 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2765.07878886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84901204
PAW double counting = 5421.00532819 -5359.51297735
entropy T*S EENTRO = 0.02137664
eigenvalues EBANDS = -592.17546105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47075186 eV
energy without entropy = -90.49212850 energy(sigma->0) = -90.47787741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8327778E-01 (-0.1329936E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0437152 magnetization
Broyden mixing:
rms(total) = 0.42583E-01 rms(broyden)= 0.42560E-01
rms(prec ) = 0.83291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5400
2.4107 1.1056 1.1056 1.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2780.89950652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88173214
PAW double counting = 5727.18129886 -5665.74316005
entropy T*S EENTRO = 0.02070401
eigenvalues EBANDS = -577.24930106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38747408 eV
energy without entropy = -90.40817809 energy(sigma->0) = -90.39437542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4004847E-02 (-0.4853593E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0329829 magnetization
Broyden mixing:
rms(total) = 0.32806E-01 rms(broyden)= 0.32791E-01
rms(prec ) = 0.53934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.2475 2.2475 0.9221 1.1247 1.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2789.58301337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25902719
PAW double counting = 5767.14046592 -5705.71706713
entropy T*S EENTRO = 0.01991968
eigenvalues EBANDS = -568.92356005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38346923 eV
energy without entropy = -90.40338891 energy(sigma->0) = -90.39010913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3852566E-02 (-0.8029036E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0364081 magnetization
Broyden mixing:
rms(total) = 0.11539E-01 rms(broyden)= 0.11536E-01
rms(prec ) = 0.30502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.6475 2.0409 1.0236 1.1447 1.2063 1.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2789.92813424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17790600
PAW double counting = 5709.56319033 -5648.10503997
entropy T*S EENTRO = 0.01973945
eigenvalues EBANDS = -568.53574189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38732180 eV
energy without entropy = -90.40706125 energy(sigma->0) = -90.39390161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3162839E-02 (-0.6785043E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0401321 magnetization
Broyden mixing:
rms(total) = 0.13861E-01 rms(broyden)= 0.13853E-01
rms(prec ) = 0.23896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
2.6293 2.6293 0.9764 1.1436 1.1436 1.0215 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2792.38551218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25460515
PAW double counting = 5710.73971969 -5649.27032652
entropy T*S EENTRO = 0.01936280
eigenvalues EBANDS = -566.16909211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39048464 eV
energy without entropy = -90.40984743 energy(sigma->0) = -90.39693890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2357135E-02 (-0.2013149E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0377814 magnetization
Broyden mixing:
rms(total) = 0.80172E-02 rms(broyden)= 0.80147E-02
rms(prec ) = 0.14957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6117
3.1551 2.5340 1.9620 0.9367 1.0878 1.0878 1.0652 1.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2793.37947663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25470522
PAW double counting = 5697.11728574 -5635.64692001
entropy T*S EENTRO = 0.01921221
eigenvalues EBANDS = -565.17840683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39284177 eV
energy without entropy = -90.41205398 energy(sigma->0) = -90.39924584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3126661E-02 (-0.1439104E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0363816 magnetization
Broyden mixing:
rms(total) = 0.74889E-02 rms(broyden)= 0.74862E-02
rms(prec ) = 0.10731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6913
4.2306 2.4295 2.4295 1.1599 1.1599 1.0805 0.8920 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2794.84387627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29520949
PAW double counting = 5707.65968363 -5646.18927504
entropy T*S EENTRO = 0.01898765
eigenvalues EBANDS = -563.75745643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39596843 eV
energy without entropy = -90.41495608 energy(sigma->0) = -90.40229765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1599588E-02 (-0.2842031E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0356623 magnetization
Broyden mixing:
rms(total) = 0.60892E-02 rms(broyden)= 0.60885E-02
rms(prec ) = 0.84374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7291
4.8725 2.5422 2.4736 1.0492 1.0492 1.2918 1.1040 1.1040 0.9024 0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2795.34620372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30726223
PAW double counting = 5709.36059735 -5647.89190418
entropy T*S EENTRO = 0.01889146
eigenvalues EBANDS = -563.26696970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39756802 eV
energy without entropy = -90.41645948 energy(sigma->0) = -90.40386518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1284620E-02 (-0.1032668E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0378793 magnetization
Broyden mixing:
rms(total) = 0.32427E-02 rms(broyden)= 0.32358E-02
rms(prec ) = 0.46721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
5.9298 2.7882 2.5545 1.7467 1.0272 1.0272 1.1149 1.1149 0.9532 0.9532
0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2795.23887792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29068038
PAW double counting = 5702.78412020 -5641.31122984
entropy T*S EENTRO = 0.01891597
eigenvalues EBANDS = -563.36321996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39885264 eV
energy without entropy = -90.41776861 energy(sigma->0) = -90.40515797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7184077E-03 (-0.1252519E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0378985 magnetization
Broyden mixing:
rms(total) = 0.33445E-02 rms(broyden)= 0.33442E-02
rms(prec ) = 0.41871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
6.2163 2.9348 2.3573 2.1019 1.0235 1.0235 1.1471 1.1471 0.9553 0.9553
0.9510 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2795.27715170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28839189
PAW double counting = 5703.40884511 -5641.93668251
entropy T*S EENTRO = 0.01892432
eigenvalues EBANDS = -563.32265669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39957105 eV
energy without entropy = -90.41849537 energy(sigma->0) = -90.40587916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3141687E-03 (-0.5952811E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0378846 magnetization
Broyden mixing:
rms(total) = 0.19982E-02 rms(broyden)= 0.19979E-02
rms(prec ) = 0.25607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9405
6.8720 3.6319 2.6205 2.1905 1.7804 1.0672 1.0672 1.1238 1.1238 0.9822
0.9822 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2795.22492040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28401369
PAW double counting = 5704.31584870 -5642.84299032
entropy T*S EENTRO = 0.01889266
eigenvalues EBANDS = -563.37148809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39988522 eV
energy without entropy = -90.41877788 energy(sigma->0) = -90.40618277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2110812E-03 (-0.1069403E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0370856 magnetization
Broyden mixing:
rms(total) = 0.99024E-03 rms(broyden)= 0.98812E-03
rms(prec ) = 0.12356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9138
7.2408 3.9354 2.6035 2.2533 1.6192 1.0622 1.0622 1.0736 1.0736 1.1090
1.1090 0.9831 0.8667 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2795.29905826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28907599
PAW double counting = 5708.66352060 -5647.19195791
entropy T*S EENTRO = 0.01886901
eigenvalues EBANDS = -563.30130426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40009630 eV
energy without entropy = -90.41896531 energy(sigma->0) = -90.40638597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2429880E-04 (-0.9208138E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0371369 magnetization
Broyden mixing:
rms(total) = 0.79587E-03 rms(broyden)= 0.79580E-03
rms(prec ) = 0.97483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
7.3513 3.9381 2.4745 2.4745 1.6953 1.1131 1.1131 1.1710 1.1710 1.1846
1.1846 0.9741 0.9587 0.8241 0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2795.27756195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28775965
PAW double counting = 5707.56789690 -5646.09614168
entropy T*S EENTRO = 0.01888648
eigenvalues EBANDS = -563.32171853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40012060 eV
energy without entropy = -90.41900708 energy(sigma->0) = -90.40641609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4110259E-04 (-0.9751545E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0372227 magnetization
Broyden mixing:
rms(total) = 0.44222E-03 rms(broyden)= 0.44203E-03
rms(prec ) = 0.56462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9123
7.5375 4.1135 2.7072 2.7072 1.9644 1.1117 1.1117 1.0689 1.0689 1.3697
1.1516 1.1516 0.8922 0.8922 0.9228 0.8265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2795.26460772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28735995
PAW double counting = 5706.21163332 -5644.73980464
entropy T*S EENTRO = 0.01889948
eigenvalues EBANDS = -563.33440063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40016170 eV
energy without entropy = -90.41906118 energy(sigma->0) = -90.40646153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1096900E-04 (-0.5032157E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0372606 magnetization
Broyden mixing:
rms(total) = 0.22880E-03 rms(broyden)= 0.22852E-03
rms(prec ) = 0.28914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9118
7.6600 4.4740 2.7651 2.7651 1.8997 1.6462 1.2343 1.2343 1.0899 1.0899
1.1498 1.1498 0.9141 0.9141 0.8813 0.8813 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2795.26123457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28730313
PAW double counting = 5706.01627929 -5644.54437276
entropy T*S EENTRO = 0.01888730
eigenvalues EBANDS = -563.33779360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40017267 eV
energy without entropy = -90.41905997 energy(sigma->0) = -90.40646844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2440721E-05 (-0.2516653E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0372606 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.78560734
-Hartree energ DENC = -2795.25965580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28718804
PAW double counting = 5706.08589766 -5644.61391252
entropy T*S EENTRO = 0.01887662
eigenvalues EBANDS = -563.33932765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40017511 eV
energy without entropy = -90.41905173 energy(sigma->0) = -90.40646732
--------------------------------------------------------------------------------------------------------
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 -79.6883 2 -79.7334 3 -79.6008 4 -79.6518 5 -93.1018
6 -93.1359 7 -92.9750 8 -92.8716 9 -39.6203 10 -39.6108
11 -39.6483 12 -39.6583 13 -39.6253 14 -39.5847 15 -39.8261
16 -39.8492 17 -39.8697 18 -43.8972
E-fermi : -5.8095 XC(G=0): -2.6809 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1948 2.00000
2 -24.0157 2.00000
3 -23.6668 2.00000
4 -23.3167 2.00000
5 -14.1170 2.00000
6 -13.3301 2.00000
7 -12.6096 2.00000
8 -11.5991 2.00000
9 -10.5650 2.00000
10 -9.7047 2.00000
11 -9.4672 2.00000
12 -9.2614 2.00000
13 -9.0126 2.00000
14 -8.6589 2.00000
15 -8.4412 2.00000
16 -8.2130 2.00000
17 -7.9739 2.00000
18 -7.6884 2.00000
19 -7.1526 2.00000
20 -6.8299 2.00000
21 -6.7617 2.00000
22 -6.5610 2.00000
23 -6.3721 2.00051
24 -6.1771 2.02604
25 -5.9656 1.96990
26 -0.1565 0.00000
27 0.0879 0.00000
28 0.5012 0.00000
29 0.6047 0.00000
30 0.6885 0.00000
31 1.0867 0.00000
32 1.3959 0.00000
33 1.4739 0.00000
34 1.5567 0.00000
35 1.7144 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1953 2.00000
2 -24.0162 2.00000
3 -23.6673 2.00000
4 -23.3172 2.00000
5 -14.1173 2.00000
6 -13.3305 2.00000
7 -12.6101 2.00000
8 -11.5994 2.00000
9 -10.5647 2.00000
10 -9.7044 2.00000
11 -9.4700 2.00000
12 -9.2616 2.00000
13 -9.0122 2.00000
14 -8.6594 2.00000
15 -8.4415 2.00000
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19 -7.1552 2.00000
20 -6.8312 2.00000
21 -6.7623 2.00000
22 -6.5620 2.00000
23 -6.3750 2.00047
24 -6.1706 2.02846
25 -5.9717 1.98571
26 -0.1224 0.00000
27 0.1613 0.00000
28 0.5509 0.00000
29 0.6232 0.00000
30 0.7361 0.00000
31 0.8672 0.00000
32 1.2520 0.00000
33 1.4354 0.00000
34 1.5938 0.00000
35 1.7003 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1952 2.00000
2 -24.0162 2.00000
3 -23.6674 2.00000
4 -23.3171 2.00000
5 -14.1170 2.00000
6 -13.3303 2.00000
7 -12.6108 2.00000
8 -11.5997 2.00000
9 -10.5628 2.00000
10 -9.7070 2.00000
11 -9.4676 2.00000
12 -9.2625 2.00000
13 -9.0127 2.00000
14 -8.6580 2.00000
15 -8.4416 2.00000
16 -8.2154 2.00000
17 -7.9776 2.00000
18 -7.6872 2.00000
19 -7.1529 2.00000
20 -6.8329 2.00000
21 -6.7634 2.00000
22 -6.5636 2.00000
23 -6.3692 2.00055
24 -6.1784 2.02555
25 -5.9620 1.95969
26 -0.1449 0.00000
27 0.1864 0.00000
28 0.4990 0.00000
29 0.5980 0.00000
30 0.8378 0.00000
31 0.9970 0.00000
32 1.0252 0.00000
33 1.3910 0.00000
34 1.5530 0.00000
35 1.6785 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1953 2.00000
2 -24.0162 2.00000
3 -23.6674 2.00000
4 -23.3171 2.00000
5 -14.1173 2.00000
6 -13.3302 2.00000
7 -12.6102 2.00000
8 -11.5997 2.00000
9 -10.5650 2.00000
10 -9.7054 2.00000
11 -9.4677 2.00000
12 -9.2632 2.00000
13 -9.0115 2.00000
14 -8.6589 2.00000
15 -8.4418 2.00000
16 -8.2141 2.00000
17 -7.9751 2.00000
18 -7.6886 2.00000
19 -7.1542 2.00000
20 -6.8296 2.00000
21 -6.7620 2.00000
22 -6.5617 2.00000
23 -6.3734 2.00049
24 -6.1782 2.02563
25 -5.9662 1.97132
26 -0.1283 0.00000
27 0.1598 0.00000
28 0.5030 0.00000
29 0.5803 0.00000
30 0.7580 0.00000
31 0.9904 0.00000
32 1.1650 0.00000
33 1.4131 0.00000
34 1.5375 0.00000
35 1.6643 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1952 2.00000
2 -24.0162 2.00000
3 -23.6673 2.00000
4 -23.3171 2.00000
5 -14.1170 2.00000
6 -13.3303 2.00000
7 -12.6109 2.00000
8 -11.5995 2.00000
9 -10.5622 2.00000
10 -9.7061 2.00000
11 -9.4701 2.00000
12 -9.2622 2.00000
13 -9.0118 2.00000
14 -8.6579 2.00000
15 -8.4415 2.00000
16 -8.2143 2.00000
17 -7.9777 2.00000
18 -7.6876 2.00000
19 -7.1546 2.00000
20 -6.8333 2.00000
21 -6.7630 2.00000
22 -6.5634 2.00000
23 -6.3711 2.00052
24 -6.1713 2.02817
25 -5.9676 1.97507
26 -0.1091 0.00000
27 0.2228 0.00000
28 0.5362 0.00000
29 0.6776 0.00000
30 0.8155 0.00000
31 0.9500 0.00000
32 1.1566 0.00000
33 1.2832 0.00000
34 1.4615 0.00000
35 1.5685 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1953 2.00000
2 -24.0161 2.00000
3 -23.6674 2.00000
4 -23.3171 2.00000
5 -14.1171 2.00000
6 -13.3300 2.00000
7 -12.6110 2.00000
8 -11.5999 2.00000
9 -10.5624 2.00000
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11 -9.4676 2.00000
12 -9.2638 2.00000
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14 -8.6572 2.00000
15 -8.4419 2.00000
16 -8.2159 2.00000
17 -7.9783 2.00000
18 -7.6868 2.00000
19 -7.1536 2.00000
20 -6.8316 2.00000
21 -6.7629 2.00000
22 -6.5635 2.00000
23 -6.3697 2.00054
24 -6.1790 2.02534
25 -5.9618 1.95893
26 -0.1265 0.00000
27 0.2229 0.00000
28 0.5518 0.00000
29 0.6340 0.00000
30 0.8035 0.00000
31 0.9808 0.00000
32 1.1012 0.00000
33 1.2431 0.00000
34 1.4814 0.00000
35 1.6522 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1952 2.00000
2 -24.0161 2.00000
3 -23.6673 2.00000
4 -23.3172 2.00000
5 -14.1174 2.00000
6 -13.3302 2.00000
7 -12.6103 2.00000
8 -11.5995 2.00000
9 -10.5644 2.00000
10 -9.7045 2.00000
11 -9.4700 2.00000
12 -9.2629 2.00000
13 -9.0107 2.00000
14 -8.6585 2.00000
15 -8.4418 2.00000
16 -8.2131 2.00000
17 -7.9751 2.00000
18 -7.6888 2.00000
19 -7.1561 2.00000
20 -6.8301 2.00000
21 -6.7619 2.00000
22 -6.5618 2.00000
23 -6.3755 2.00047
24 -6.1706 2.02843
25 -5.9719 1.98603
26 -0.1014 0.00000
27 0.2048 0.00000
28 0.5884 0.00000
29 0.6309 0.00000
30 0.7713 0.00000
31 0.9875 0.00000
32 1.2093 0.00000
33 1.3002 0.00000
34 1.4176 0.00000
35 1.6144 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1948 2.00000
2 -24.0159 2.00000
3 -23.6670 2.00000
4 -23.3167 2.00000
5 -14.1170 2.00000
6 -13.3298 2.00000
7 -12.6108 2.00000
8 -11.5992 2.00000
9 -10.5616 2.00000
10 -9.7060 2.00000
11 -9.4697 2.00000
12 -9.2631 2.00000
13 -9.0099 2.00000
14 -8.6566 2.00000
15 -8.4414 2.00000
16 -8.2145 2.00000
17 -7.9781 2.00000
18 -7.6865 2.00000
19 -7.1549 2.00000
20 -6.8317 2.00000
21 -6.7621 2.00000
22 -6.5629 2.00000
23 -6.3713 2.00052
24 -6.1709 2.02832
25 -5.9669 1.97332
26 -0.0836 0.00000
27 0.2527 0.00000
28 0.5163 0.00000
29 0.6841 0.00000
30 0.9137 0.00000
31 1.0688 0.00000
32 1.1163 0.00000
33 1.2945 0.00000
34 1.3529 0.00000
35 1.5194 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
13.683 -16.765 -0.027 -0.018 -0.000 0.034 0.023 0.000
-16.765 20.572 0.035 0.023 0.000 -0.044 -0.029 -0.001
-0.027 0.035 -10.245 0.026 -0.048 12.655 -0.034 0.064
-0.018 0.023 0.026 -10.261 0.069 -0.034 12.675 -0.092
-0.000 0.000 -0.048 0.069 -10.333 0.064 -0.092 12.772
0.034 -0.044 12.655 -0.034 0.064 -15.550 0.046 -0.086
0.023 -0.029 -0.034 12.675 -0.092 0.046 -15.578 0.124
0.000 -0.001 0.064 -0.092 12.772 -0.086 0.124 -15.708
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.094 0.061 0.001 0.038 0.025 0.000
0.582 0.140 0.088 0.057 0.001 0.017 0.011 0.000
0.094 0.088 2.275 -0.051 0.097 0.280 -0.035 0.066
0.061 0.057 -0.051 2.316 -0.140 -0.035 0.303 -0.095
0.001 0.001 0.097 -0.140 2.452 0.066 -0.095 0.400
0.038 0.017 0.280 -0.035 0.066 0.039 -0.010 0.019
0.025 0.011 -0.035 0.303 -0.095 -0.010 0.046 -0.027
0.000 0.000 0.066 -0.095 0.400 0.019 -0.027 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 19.19650 817.39436 -10.80733 10.36171 -160.54604 -605.15078
Hartree 750.89083 1280.71826 763.65616 -23.78577 -91.51121 -425.27319
E(xc) -204.02408 -203.50705 -204.26449 0.15267 -0.18000 -0.35639
Local -1344.11333 -2658.16160 -1344.80901 23.77607 243.38893 1013.84450
n-local 17.03617 16.43169 16.45297 0.40699 -0.34087 -0.40098
augment 6.83175 6.82504 8.00086 -0.62403 0.43167 0.68594
Kinetic 742.94225 729.70249 761.02513 -10.49216 8.55466 16.62565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7068408 -3.0637497 -3.2126500 -0.2045168 -0.2028546 -0.0252541
in kB -5.9390162 -4.9086704 -5.1472350 -0.3276722 -0.3250090 -0.0404615
external PRESSURE = -5.3316405 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
-----------------------------------------------------------------------------------------------
-.304E+02 0.150E+03 0.585E+02 0.303E+02 -.161E+03 -.659E+02 0.143E+00 0.111E+02 0.731E+01 0.725E-04 -.181E-03 0.484E-03
-.165E+02 -.436E+02 0.122E+03 0.110E+01 0.398E+02 -.133E+03 0.155E+02 0.385E+01 0.107E+02 0.723E-03 0.409E-03 0.500E-03
0.140E+02 0.703E+02 -.159E+03 -.305E+01 -.749E+02 0.175E+03 -.111E+02 0.463E+01 -.158E+02 0.148E-03 -.237E-03 0.302E-03
0.110E+03 -.155E+03 0.489E+02 -.144E+03 0.161E+03 -.668E+02 0.339E+02 -.542E+01 0.178E+02 -.712E-03 0.702E-03 -.761E-04
0.922E+02 0.146E+03 -.802E+00 -.947E+02 -.149E+03 0.588E+00 0.248E+01 0.258E+01 0.194E+00 0.285E-03 -.865E-05 0.166E-03
-.154E+03 0.656E+02 0.282E+02 0.158E+03 -.667E+02 -.281E+02 -.382E+01 0.919E+00 -.689E-01 0.172E-03 -.122E-02 0.734E-03
0.864E+02 -.440E+02 -.141E+03 -.876E+02 0.459E+02 0.143E+03 0.130E+01 -.202E+01 -.205E+01 -.930E-04 0.474E-03 -.294E-03
-.485E+02 -.142E+03 0.438E+02 0.486E+02 0.145E+03 -.439E+02 -.945E-01 -.309E+01 0.638E-01 0.188E-03 0.131E-02 0.368E-04
0.135E+01 0.455E+02 -.217E+02 -.906E+00 -.482E+02 0.231E+02 -.473E+00 0.277E+01 -.146E+01 -.127E-04 -.945E-04 0.696E-04
0.436E+02 0.176E+02 0.257E+02 -.461E+02 -.177E+02 -.275E+02 0.254E+01 0.697E-01 0.183E+01 -.432E-04 -.320E-04 0.522E-04
-.292E+02 0.291E+02 0.347E+02 0.304E+02 -.309E+02 -.370E+02 -.125E+01 0.176E+01 0.236E+01 0.401E-04 -.120E-03 -.927E-05
-.431E+02 0.133E+01 -.279E+02 0.451E+02 -.836E+00 0.302E+02 -.205E+01 -.489E+00 -.231E+01 0.513E-04 -.474E-04 0.109E-03
0.477E+02 0.719E+00 -.191E+02 -.508E+02 -.110E+01 0.195E+02 0.313E+01 0.399E+00 -.434E+00 -.636E-04 0.384E-04 0.196E-04
-.103E+02 -.191E+02 -.445E+02 0.117E+02 0.201E+02 0.471E+02 -.148E+01 -.105E+01 -.257E+01 -.926E-06 0.749E-04 0.327E-04
0.239E+02 -.292E+02 0.207E+02 -.267E+02 0.307E+02 -.216E+02 0.270E+01 -.137E+01 0.911E+00 -.147E-05 0.118E-03 0.178E-04
-.301E+02 -.187E+02 0.279E+02 0.323E+02 0.193E+02 -.299E+02 -.226E+01 -.608E+00 0.206E+01 0.134E-04 0.100E-03 -.372E-04
-.201E+02 -.278E+02 -.255E+02 0.210E+02 0.289E+02 0.282E+02 -.821E+00 -.107E+01 -.273E+01 -.231E-04 0.941E-04 0.521E-04
-.687E+02 -.570E+02 0.120E+02 0.755E+02 0.603E+02 -.134E+02 -.716E+01 -.335E+01 0.150E+01 -.466E-03 -.866E-04 0.122E-03
-----------------------------------------------------------------------------------------------
-.312E+02 -.961E+01 -.174E+02 -.853E-13 -.142E-13 0.373E-13 0.312E+02 0.961E+01 0.174E+02 0.278E-03 0.129E-02 0.228E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55220 2.68226 4.86669 0.014332 0.003495 -0.029233
5.36152 4.94010 3.65588 0.051224 -0.015655 -0.007694
3.11618 3.57806 6.97730 -0.100770 0.070148 0.003043
2.53149 6.11138 6.09433 0.333346 0.183138 -0.089361
3.25325 2.40946 5.82931 0.036150 -0.008189 -0.019839
5.84066 3.49926 4.27743 -0.012916 -0.096830 0.031281
2.40488 5.02883 7.33672 0.055047 -0.190052 0.058927
5.65315 6.55885 3.56470 -0.013208 -0.027608 -0.002385
3.47420 1.10612 6.51845 -0.030848 0.077237 -0.008557
2.03638 2.37888 4.96332 0.045295 0.010626 0.059383
6.42503 2.68086 3.18284 0.000087 0.007330 0.017951
6.81909 3.74147 5.37972 -0.015659 0.002019 -0.021348
0.94180 4.83829 7.53928 0.077214 0.021881 -0.020255
3.10793 5.53111 8.55153 -0.042894 -0.026072 -0.004771
4.38776 7.21103 3.14136 -0.049809 0.076675 -0.041245
6.73902 6.84870 2.58190 -0.013647 0.001647 0.039889
6.04115 7.07983 4.91438 0.016570 0.005684 -0.007928
3.41518 6.50068 5.93541 -0.349514 -0.095474 0.042141
-----------------------------------------------------------------------------------
total drift: -0.012400 -0.000707 0.002842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4001751109 eV
energy without entropy= -90.4190517315 energy(sigma->0) = -90.40646732
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.235 2.974 0.005 4.213
3 1.237 2.967 0.005 4.209
4 1.247 2.938 0.011 4.195
5 0.670 0.953 0.307 1.930
6 0.669 0.958 0.311 1.938
7 0.676 0.958 0.296 1.929
8 0.687 0.981 0.204 1.872
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 163.110
User time (sec): 162.186
System time (sec): 0.924
Elapsed time (sec): 163.325
Maximum memory used (kb): 889604.
Average memory used (kb): N/A
Minor page faults: 155237
Major page faults: 0
Voluntary context switches: 3786