./iterations/neb0_image04_iter7_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:46:44
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 0.469 0.232 0.482- 6 1.63 5 1.63
2 0.560 0.465 0.379- 6 1.68 8 1.70
3 0.332 0.368 0.666- 5 1.67 7 1.68
4 0.317 0.647 0.584- 18 1.00 7 1.84
5 0.331 0.233 0.567- 9 1.47 10 1.47 1 1.63 3 1.67
6 0.603 0.314 0.438- 11 1.48 12 1.49 1 1.63 2 1.68
7 0.274 0.519 0.709- 14 1.48 13 1.49 3 1.68 4 1.84
8 0.513 0.626 0.402- 17 1.48 16 1.49 2 1.70
9 0.328 0.118 0.658- 5 1.47
10 0.215 0.240 0.476- 5 1.47
11 0.668 0.239 0.328- 6 1.48
12 0.693 0.332 0.555- 6 1.49
13 0.126 0.505 0.714- 7 1.49
14 0.344 0.548 0.836- 7 1.48
15 0.363 0.767 0.369-
16 0.568 0.695 0.281- 8 1.49
17 0.581 0.680 0.522- 8 1.48
18 0.321 0.745 0.564- 4 1.00
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)
0.469237960 0.231968240 0.481620610
0.560270290 0.464980460 0.379191070
0.332089760 0.367938410 0.665530860
0.317177040 0.646652980 0.583698090
0.330967180 0.233314080 0.567429470
0.602927410 0.313678240 0.438213620
0.274466320 0.519114010 0.708997930
0.513333670 0.626372880 0.401775290
0.327914610 0.117520100 0.658325690
0.215310840 0.239992360 0.476371460
0.668479920 0.239185470 0.327844290
0.693204770 0.331771630 0.555145180
0.126291520 0.504631640 0.714080260
0.344213970 0.547944120 0.836247420
0.363376820 0.767358560 0.368574390
0.568338840 0.695408890 0.281286240
0.581105170 0.679885280 0.522486180
0.321380050 0.744800630 0.564239940
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)
0.46923796 0.23196824 0.48162061
0.56027029 0.46498046 0.37919107
0.33208976 0.36793841 0.66553086
0.31717704 0.64665298 0.58369809
0.33096718 0.23331408 0.56742947
0.60292741 0.31367824 0.43821362
0.27446632 0.51911401 0.70899793
0.51333367 0.62637288 0.40177529
0.32791461 0.11752010 0.65832569
0.21531084 0.23999236 0.47637146
0.66847992 0.23918547 0.32784429
0.69320477 0.33177163 0.55514518
0.12629152 0.50463164 0.71408026
0.34421397 0.54794412 0.83624742
0.36337682 0.76735856 0.36857439
0.56833884 0.69540889 0.28128624
0.58110517 0.67988528 0.52248618
0.32138005 0.74480063 0.56423994
position of ions in cartesian coordinates (Angst):
4.69237960 2.31968240 4.81620610
5.60270290 4.64980460 3.79191070
3.32089760 3.67938410 6.65530860
3.17177040 6.46652980 5.83698090
3.30967180 2.33314080 5.67429470
6.02927410 3.13678240 4.38213620
2.74466320 5.19114010 7.08997930
5.13333670 6.26372880 4.01775290
3.27914610 1.17520100 6.58325690
2.15310840 2.39992360 4.76371460
6.68479920 2.39185470 3.27844290
6.93204770 3.31771630 5.55145180
1.26291520 5.04631640 7.14080260
3.44213970 5.47944120 8.36247420
3.63376820 7.67358560 3.68574390
5.68338840 6.95408890 2.81286240
5.81105170 6.79885280 5.22486180
3.21380050 7.44800630 5.64239940
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1346
Maximum index for augmentation-charges 4056 (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) : 0.3578700E+03 (-0.1424520E+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 = 872.58801943
-Hartree energ DENC = -2682.28619263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.12127394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01771546
eigenvalues EBANDS = -264.26022067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.86998260 eV
energy without entropy = 357.88769806 energy(sigma->0) = 357.87588775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3523764E+03 (-0.3400504E+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 = 872.58801943
-Hartree energ DENC = -2682.28619263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.12127394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00369391
eigenvalues EBANDS = -616.65806858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.49354406 eV
energy without entropy = 5.48985015 energy(sigma->0) = 5.49231275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9764448E+02 (-0.9713866E+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 = 872.58801943
-Hartree energ DENC = -2682.28619263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.12127394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01243372
eigenvalues EBANDS = -714.31128363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.15093118 eV
energy without entropy = -92.16336490 energy(sigma->0) = -92.15507576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4731557E+01 (-0.4715060E+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 = 872.58801943
-Hartree energ DENC = -2682.28619263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.12127394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159680
eigenvalues EBANDS = -719.04200375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.88248822 eV
energy without entropy = -96.89408502 energy(sigma->0) = -96.88635382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1032073E+00 (-0.1031621E+00)
number of electron 50.0000040 magnetization
augmentation part 2.6649864 magnetization
Broyden mixing:
rms(total) = 0.21317E+01 rms(broyden)= 0.21305E+01
rms(prec ) = 0.26549E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2682.28619263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.12127394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -719.14521050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.98569554 eV
energy without entropy = -96.99729177 energy(sigma->0) = -96.98956095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8409122E+01 (-0.3142085E+01)
number of electron 50.0000033 magnetization
augmentation part 2.0626396 magnetization
Broyden mixing:
rms(total) = 0.11024E+01 rms(broyden)= 0.11019E+01
rms(prec ) = 0.12350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2781.66822984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.66245799
PAW double counting = 2944.60084926 -2882.89992771
entropy T*S EENTRO = 0.01159932
eigenvalues EBANDS = -616.50649297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.57657333 eV
energy without entropy = -88.58817265 energy(sigma->0) = -88.58043977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7403310E+00 (-0.1618607E+00)
number of electron 50.0000031 magnetization
augmentation part 1.9975303 magnetization
Broyden mixing:
rms(total) = 0.47844E+00 rms(broyden)= 0.47839E+00
rms(prec ) = 0.58647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
1.0784 1.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2800.17166193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.26965825
PAW double counting = 4244.17673511 -4182.49535783
entropy T*S EENTRO = 0.01160018
eigenvalues EBANDS = -598.85038671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.83624231 eV
energy without entropy = -87.84784249 energy(sigma->0) = -87.84010904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3662699E+00 (-0.6741490E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0190198 magnetization
Broyden mixing:
rms(total) = 0.16755E+00 rms(broyden)= 0.16753E+00
rms(prec ) = 0.22806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
2.1426 1.0909 1.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2815.05344254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.50165768
PAW double counting = 4886.39465913 -4824.71502819
entropy T*S EENTRO = 0.01159996
eigenvalues EBANDS = -584.83258906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.46997240 eV
energy without entropy = -87.48157236 energy(sigma->0) = -87.47383905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7927181E-01 (-0.1426905E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0135875 magnetization
Broyden mixing:
rms(total) = 0.48511E-01 rms(broyden)= 0.48484E-01
rms(prec ) = 0.88588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
2.2996 1.0273 1.0273 1.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2830.51636518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.46470494
PAW double counting = 5102.61039215 -5040.99775079
entropy T*S EENTRO = 0.01160067
eigenvalues EBANDS = -570.18645300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39070059 eV
energy without entropy = -87.40230126 energy(sigma->0) = -87.39456748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.7343135E-02 (-0.2644354E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0091428 magnetization
Broyden mixing:
rms(total) = 0.28810E-01 rms(broyden)= 0.28803E-01
rms(prec ) = 0.57411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
2.1902 1.9929 0.9219 1.0639 1.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2836.31168209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71515772
PAW double counting = 5116.41971033 -5054.81035305
entropy T*S EENTRO = 0.01160123
eigenvalues EBANDS = -564.63096221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.38335745 eV
energy without entropy = -87.39495868 energy(sigma->0) = -87.38722453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1719524E-02 (-0.9893955E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0119415 magnetization
Broyden mixing:
rms(total) = 0.14584E-01 rms(broyden)= 0.14575E-01
rms(prec ) = 0.36955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
2.4175 2.2140 0.9807 0.9807 1.0038 1.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2838.77560881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.75662417
PAW double counting = 5086.43413995 -5024.80602151
entropy T*S EENTRO = 0.01160136
eigenvalues EBANDS = -562.22898276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.38507698 eV
energy without entropy = -87.39667833 energy(sigma->0) = -87.38894410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2076333E-02 (-0.2121257E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0110370 magnetization
Broyden mixing:
rms(total) = 0.10551E-01 rms(broyden)= 0.10549E-01
rms(prec ) = 0.25958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
2.7308 2.5429 1.2082 1.2082 0.9620 1.0403 1.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2841.05619917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.82355261
PAW double counting = 5078.46729358 -5016.83356981
entropy T*S EENTRO = 0.01160146
eigenvalues EBANDS = -560.02300261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.38715331 eV
energy without entropy = -87.39875477 energy(sigma->0) = -87.39102046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.4841725E-02 (-0.3790606E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0120502 magnetization
Broyden mixing:
rms(total) = 0.91334E-02 rms(broyden)= 0.91281E-02
rms(prec ) = 0.15834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5639
3.2045 2.5653 1.7500 0.9017 1.0577 1.0577 0.9870 0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2843.14350008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84817677
PAW double counting = 5063.97022899 -5002.32238780
entropy T*S EENTRO = 0.01160149
eigenvalues EBANDS = -557.97928503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39199503 eV
energy without entropy = -87.40359652 energy(sigma->0) = -87.39586220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2409587E-02 (-0.9986738E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0109163 magnetization
Broyden mixing:
rms(total) = 0.43642E-02 rms(broyden)= 0.43628E-02
rms(prec ) = 0.87043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
3.8786 2.6791 1.9649 1.0954 1.0954 1.0497 1.0497 0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2843.99367751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86266222
PAW double counting = 5066.72701890 -5005.07945168
entropy T*S EENTRO = 0.01160154
eigenvalues EBANDS = -557.14572871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39440462 eV
energy without entropy = -87.40600616 energy(sigma->0) = -87.39827180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2373467E-02 (-0.9486238E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0110562 magnetization
Broyden mixing:
rms(total) = 0.54268E-02 rms(broyden)= 0.54234E-02
rms(prec ) = 0.79295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
4.8606 2.6210 2.3052 1.0006 1.0006 1.2200 1.0017 1.0017 1.0164 1.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2844.44526870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86455201
PAW double counting = 5067.48430522 -5005.83711565
entropy T*S EENTRO = 0.01160159
eigenvalues EBANDS = -556.69802320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39677809 eV
energy without entropy = -87.40837968 energy(sigma->0) = -87.40064529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1202017E-02 (-0.3861954E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0105643 magnetization
Broyden mixing:
rms(total) = 0.26924E-02 rms(broyden)= 0.26906E-02
rms(prec ) = 0.41119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
5.2476 2.6974 2.2709 1.0612 1.0612 1.2621 1.0299 1.0299 1.0302 1.0302
0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2844.66576043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86799511
PAW double counting = 5070.84554841 -5009.19932338
entropy T*S EENTRO = 0.01160161
eigenvalues EBANDS = -556.48121205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39798010 eV
energy without entropy = -87.40958171 energy(sigma->0) = -87.40184731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6650374E-03 (-0.2311244E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0108351 magnetization
Broyden mixing:
rms(total) = 0.18635E-02 rms(broyden)= 0.18613E-02
rms(prec ) = 0.28481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
6.4372 2.7089 2.7089 2.0427 0.9735 0.9735 1.0934 0.8695 1.0612 1.0612
1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2844.65362551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86318555
PAW double counting = 5069.23906898 -5007.59205029
entropy T*S EENTRO = 0.01160158
eigenvalues EBANDS = -556.48999607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39864514 eV
energy without entropy = -87.41024672 energy(sigma->0) = -87.40251234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.6637373E-03 (-0.7278612E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0110835 magnetization
Broyden mixing:
rms(total) = 0.14227E-02 rms(broyden)= 0.14223E-02
rms(prec ) = 0.19466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
6.9028 3.1961 2.4232 2.2060 1.3589 1.0047 1.0047 1.0110 1.0110 1.0431
1.0431 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2844.63152490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85888157
PAW double counting = 5068.41161041 -5006.76427710
entropy T*S EENTRO = 0.01160158
eigenvalues EBANDS = -556.50877106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39930888 eV
energy without entropy = -87.41091046 energy(sigma->0) = -87.40317607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1809986E-03 (-0.4003392E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0110871 magnetization
Broyden mixing:
rms(total) = 0.47743E-03 rms(broyden)= 0.47619E-03
rms(prec ) = 0.75978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8380
6.9465 3.4062 2.5831 2.0668 1.6974 1.0220 1.0220 1.0068 1.0068 1.0690
1.0690 1.0304 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2844.62803815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85840674
PAW double counting = 5068.77637657 -5007.12904236
entropy T*S EENTRO = 0.01160159
eigenvalues EBANDS = -556.51196489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39948988 eV
energy without entropy = -87.41109146 energy(sigma->0) = -87.40335707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.1341477E-03 (-0.1227778E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0109839 magnetization
Broyden mixing:
rms(total) = 0.30276E-03 rms(broyden)= 0.30257E-03
rms(prec ) = 0.43607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
7.5961 4.2695 2.7276 2.5575 1.9150 1.0105 1.0105 1.3803 1.0150 1.0150
1.0547 1.0547 0.8876 0.9349 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2844.64348000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85976836
PAW double counting = 5069.53304902 -5007.88604930
entropy T*S EENTRO = 0.01160159
eigenvalues EBANDS = -556.49768431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39962403 eV
energy without entropy = -87.41122562 energy(sigma->0) = -87.40349122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4926501E-04 (-0.6859325E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0109441 magnetization
Broyden mixing:
rms(total) = 0.27266E-03 rms(broyden)= 0.27262E-03
rms(prec ) = 0.35501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
7.7423 4.5783 2.8061 2.3847 1.9354 1.5620 1.0239 1.0239 1.0186 1.0186
1.1055 1.1055 1.0481 1.0481 0.8843 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2844.63329202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85932151
PAW double counting = 5069.18850983 -5007.54151185
entropy T*S EENTRO = 0.01160159
eigenvalues EBANDS = -556.50747297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39967329 eV
energy without entropy = -87.41127488 energy(sigma->0) = -87.40354049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1101510E-04 (-0.2145752E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0109585 magnetization
Broyden mixing:
rms(total) = 0.12635E-03 rms(broyden)= 0.12628E-03
rms(prec ) = 0.16931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9606
7.8042 4.7547 2.8794 2.4207 2.4207 1.0148 1.0148 1.4858 1.4858 1.0225
1.0225 1.1151 1.1151 1.1208 0.9094 0.9094 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2844.62755311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85904909
PAW double counting = 5068.96844358 -5007.32137181
entropy T*S EENTRO = 0.01160159
eigenvalues EBANDS = -556.51302427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39968431 eV
energy without entropy = -87.41128589 energy(sigma->0) = -87.40355150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.4924040E-05 (-0.2122674E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0109585 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.58801943
-Hartree energ DENC = -2844.62483482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85892270
PAW double counting = 5068.85437044 -5007.20726152
entropy T*S EENTRO = 0.01160159
eigenvalues EBANDS = -556.51565823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39968923 eV
energy without entropy = -87.41129082 energy(sigma->0) = -87.40355643
--------------------------------------------------------------------------------------------------------
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 -79.8995 2 -79.7068 3 -79.8103 4 -79.3538 5 -93.3047
6 -93.2726 7 -93.7167 8 -93.2580 9 -39.9449 10 -39.9515
11 -39.8138 12 -39.7787 13 -40.0714 14 -40.1043 15 -38.2811
16 -39.0363 17 -39.6890 18 -43.3417
E-fermi : -4.4749 XC(G=0): -2.6871 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2831 2.00000
2 -23.6528 2.00000
3 -23.3537 2.00000
4 -23.0078 2.00000
5 -14.2201 2.00000
6 -13.3847 2.00000
7 -12.5596 2.00000
8 -11.4596 2.00000
9 -10.4381 2.00000
10 -9.9611 2.00000
11 -9.5026 2.00000
12 -9.3345 2.00000
13 -8.9204 2.00000
14 -8.7391 2.00000
15 -8.4802 2.00000
16 -8.0115 2.00000
17 -7.7505 2.00000
18 -7.4246 2.00000
19 -7.0536 2.00000
20 -6.9020 2.00000
21 -6.7818 2.00000
22 -6.3699 2.00000
23 -6.1792 2.00000
24 -5.8358 2.00000
25 -4.6404 1.99339
26 -1.5733 -0.00000
27 -0.0057 -0.00000
28 0.2319 -0.00000
29 0.3230 -0.00000
30 0.4819 -0.00000
31 0.7435 -0.00000
32 1.2245 0.00000
33 1.3766 0.00000
34 1.4529 0.00000
35 1.4994 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2835 2.00000
2 -23.6533 2.00000
3 -23.3543 2.00000
4 -23.0084 2.00000
5 -14.2203 2.00000
6 -13.3851 2.00000
7 -12.5599 2.00000
8 -11.4600 2.00000
9 -10.4364 2.00000
10 -9.9632 2.00000
11 -9.5039 2.00000
12 -9.3353 2.00000
13 -8.9195 2.00000
14 -8.7390 2.00000
15 -8.4806 2.00000
16 -8.0124 2.00000
17 -7.7520 2.00000
18 -7.4256 2.00000
19 -7.0551 2.00000
20 -6.9036 2.00000
21 -6.7823 2.00000
22 -6.3714 2.00000
23 -6.1760 2.00000
24 -5.8402 2.00000
25 -4.6414 1.99564
26 -1.5697 -0.00000
27 0.0530 -0.00000
28 0.2991 -0.00000
29 0.4092 -0.00000
30 0.5146 -0.00000
31 0.6840 -0.00000
32 0.9235 0.00000
33 1.3144 0.00000
34 1.4628 0.00000
35 1.4817 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2836 2.00000
2 -23.6533 2.00000
3 -23.3543 2.00000
4 -23.0083 2.00000
5 -14.2193 2.00000
6 -13.3850 2.00000
7 -12.5631 2.00000
8 -11.4610 2.00000
9 -10.4300 2.00000
10 -9.9600 2.00000
11 -9.5024 2.00000
12 -9.3447 2.00000
13 -8.9191 2.00000
14 -8.7424 2.00000
15 -8.4820 2.00000
16 -8.0145 2.00000
17 -7.7523 2.00000
18 -7.4234 2.00000
19 -7.0484 2.00000
20 -6.9007 2.00000
21 -6.7785 2.00000
22 -6.3718 2.00000
23 -6.1789 2.00000
24 -5.8362 2.00000
25 -4.6454 2.00447
26 -1.5512 -0.00000
27 -0.1235 -0.00000
28 0.1720 -0.00000
29 0.4180 -0.00000
30 0.5107 -0.00000
31 0.8725 0.00000
32 1.1022 0.00000
33 1.2126 0.00000
34 1.3725 0.00000
35 1.6059 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2836 2.00000
2 -23.6533 2.00000
3 -23.3542 2.00000
4 -23.0083 2.00000
5 -14.2204 2.00000
6 -13.3849 2.00000
7 -12.5599 2.00000
8 -11.4602 2.00000
9 -10.4380 2.00000
10 -9.9615 2.00000
11 -9.5037 2.00000
12 -9.3348 2.00000
13 -8.9200 2.00000
14 -8.7402 2.00000
15 -8.4794 2.00000
16 -8.0139 2.00000
17 -7.7509 2.00000
18 -7.4262 2.00000
19 -7.0532 2.00000
20 -6.9027 2.00000
21 -6.7824 2.00000
22 -6.3698 2.00000
23 -6.1800 2.00000
24 -5.8385 2.00000
25 -4.6410 1.99487
26 -1.5739 -0.00000
27 0.0146 -0.00000
28 0.2579 -0.00000
29 0.4168 -0.00000
30 0.5630 -0.00000
31 0.7232 -0.00000
32 0.9789 0.00000
33 1.3241 0.00000
34 1.4158 0.00000
35 1.4479 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2836 2.00000
2 -23.6532 2.00000
3 -23.3543 2.00000
4 -23.0083 2.00000
5 -14.2193 2.00000
6 -13.3850 2.00000
7 -12.5632 2.00000
8 -11.4608 2.00000
9 -10.4280 2.00000
10 -9.9614 2.00000
11 -9.5033 2.00000
12 -9.3450 2.00000
13 -8.9178 2.00000
14 -8.7421 2.00000
15 -8.4820 2.00000
16 -8.0146 2.00000
17 -7.7530 2.00000
18 -7.4235 2.00000
19 -7.0492 2.00000
20 -6.9015 2.00000
21 -6.7780 2.00000
22 -6.3725 2.00000
23 -6.1750 2.00000
24 -5.8399 2.00000
25 -4.6459 2.00549
26 -1.5490 -0.00000
27 -0.1046 -0.00000
28 0.2717 -0.00000
29 0.4656 -0.00000
30 0.6496 -0.00000
31 0.8106 -0.00000
32 0.9717 0.00000
33 1.2142 0.00000
34 1.3479 0.00000
35 1.4182 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2835 2.00000
2 -23.6532 2.00000
3 -23.3543 2.00000
4 -23.0084 2.00000
5 -14.2193 2.00000
6 -13.3848 2.00000
7 -12.5633 2.00000
8 -11.4610 2.00000
9 -10.4296 2.00000
10 -9.9600 2.00000
11 -9.5031 2.00000
12 -9.3446 2.00000
13 -8.9181 2.00000
14 -8.7430 2.00000
15 -8.4808 2.00000
16 -8.0161 2.00000
17 -7.7520 2.00000
18 -7.4242 2.00000
19 -7.0470 2.00000
20 -6.9007 2.00000
21 -6.7785 2.00000
22 -6.3710 2.00000
23 -6.1787 2.00000
24 -5.8382 2.00000
25 -4.6455 2.00468
26 -1.5522 -0.00000
27 -0.1355 -0.00000
28 0.2426 -0.00000
29 0.4943 -0.00000
30 0.6544 -0.00000
31 0.8516 0.00000
32 0.8861 0.00000
33 1.1550 0.00000
34 1.3988 0.00000
35 1.4578 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2835 2.00000
2 -23.6533 2.00000
3 -23.3543 2.00000
4 -23.0083 2.00000
5 -14.2203 2.00000
6 -13.3850 2.00000
7 -12.5600 2.00000
8 -11.4600 2.00000
9 -10.4360 2.00000
10 -9.9632 2.00000
11 -9.5046 2.00000
12 -9.3352 2.00000
13 -8.9186 2.00000
14 -8.7396 2.00000
15 -8.4796 2.00000
16 -8.0140 2.00000
17 -7.7518 2.00000
18 -7.4264 2.00000
19 -7.0539 2.00000
20 -6.9036 2.00000
21 -6.7818 2.00000
22 -6.3703 2.00000
23 -6.1759 2.00000
24 -5.8422 2.00000
25 -4.6416 1.99619
26 -1.5700 -0.00000
27 0.0496 -0.00000
28 0.3042 -0.00000
29 0.5140 -0.00000
30 0.5807 -0.00000
31 0.7356 -0.00000
32 0.9881 0.00000
33 1.2120 0.00000
34 1.3766 0.00000
35 1.5021 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2831 2.00000
2 -23.6529 2.00000
3 -23.3539 2.00000
4 -23.0078 2.00000
5 -14.2191 2.00000
6 -13.3847 2.00000
7 -12.5630 2.00000
8 -11.4604 2.00000
9 -10.4274 2.00000
10 -9.9613 2.00000
11 -9.5036 2.00000
12 -9.3447 2.00000
13 -8.9164 2.00000
14 -8.7422 2.00000
15 -8.4805 2.00000
16 -8.0159 2.00000
17 -7.7524 2.00000
18 -7.4237 2.00000
19 -7.0475 2.00000
20 -6.9011 2.00000
21 -6.7771 2.00000
22 -6.3709 2.00000
23 -6.1742 2.00000
24 -5.8413 2.00000
25 -4.6458 2.00526
26 -1.5496 -0.00000
27 -0.1089 -0.00000
28 0.3185 -0.00000
29 0.4794 -0.00000
30 0.6887 -0.00000
31 0.8897 0.00000
32 1.1138 0.00000
33 1.1988 0.00000
34 1.3132 0.00000
35 1.4576 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
13.713 -16.804 -0.040 -0.021 0.002 0.050 0.027 -0.003
-16.804 20.622 0.051 0.027 -0.003 -0.064 -0.034 0.004
-0.040 0.051 -10.285 0.012 -0.039 12.711 -0.017 0.052
-0.021 0.027 0.012 -10.290 0.063 -0.017 12.717 -0.084
0.002 -0.003 -0.039 0.063 -10.393 0.052 -0.084 12.855
0.050 -0.064 12.711 -0.017 0.052 -15.628 0.022 -0.069
0.027 -0.034 -0.017 12.717 -0.084 0.022 -15.637 0.113
-0.003 0.004 0.052 -0.084 12.855 -0.069 0.113 -15.822
total augmentation occupancy for first ion, spin component: 1
3.040 0.589 0.144 0.073 -0.008 0.058 0.030 -0.003
0.589 0.144 0.128 0.067 -0.007 0.026 0.013 -0.001
0.144 0.128 2.277 -0.025 0.077 0.280 -0.017 0.052
0.073 0.067 -0.025 2.306 -0.129 -0.017 0.290 -0.085
-0.008 -0.007 0.077 -0.129 2.495 0.052 -0.086 0.426
0.058 0.026 0.280 -0.017 0.052 0.039 -0.005 0.015
0.030 0.013 -0.017 0.290 -0.086 -0.005 0.042 -0.024
-0.003 -0.001 0.052 -0.085 0.426 0.015 -0.024 0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -65.69442 1137.98575 -199.70541 -91.40260 -49.79070 -622.86461
Hartree 692.86544 1532.92076 618.84690 -58.63832 -35.14162 -442.20929
E(xc) -202.45688 -201.20408 -202.57906 -0.19710 -0.22320 -0.53781
Local -1213.71298 -3211.36523 -1013.82678 148.85829 81.77171 1050.11071
n-local 14.67823 14.10755 16.65264 -0.07505 1.03107 1.86752
augment 7.90687 5.61809 7.95763 0.30854 0.19346 0.49681
Kinetic 753.96826 698.12381 760.03181 5.28025 5.19806 12.56365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9124264 -16.2802986 -5.0892160 4.1340234 3.0387878 -0.5730229
in kB -7.8705783 -26.0839253 -8.1538265 6.6234386 4.8686769 -0.9180843
external PRESSURE = -14.0361100 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.177E+03 0.621E+02 0.304E+02 -.193E+03 -.708E+02 -.988E+00 0.159E+02 0.857E+01 0.113E-03 -.113E-03 0.131E-03
-.795E+02 -.458E+02 0.139E+03 0.829E+02 0.453E+02 -.156E+03 -.437E+01 0.907E+00 0.169E+02 0.170E-03 0.979E-04 0.133E-04
0.358E+02 0.424E+02 -.143E+03 -.249E+02 -.461E+02 0.155E+03 -.112E+02 0.459E+01 -.120E+02 -.195E-03 0.108E-04 -.870E-04
0.663E+02 -.111E+03 -.718E+01 -.627E+02 0.909E+02 -.548E+01 -.392E+01 0.175E+02 0.141E+02 0.283E-03 0.159E-03 -.133E-03
0.120E+03 0.131E+03 -.928E+01 -.122E+03 -.133E+03 0.913E+01 0.243E+01 0.291E+01 0.709E+00 -.627E-03 -.478E-03 0.154E-03
-.165E+03 0.627E+02 0.268E+02 0.168E+03 -.645E+02 -.260E+02 -.317E+01 0.283E+01 -.118E+01 0.740E-03 0.182E-03 -.191E-03
0.854E+02 -.645E+02 -.119E+03 -.887E+02 0.626E+02 0.126E+03 0.411E+01 0.297E+01 -.879E+01 0.230E-04 0.702E-03 -.140E-03
0.309E+01 -.121E+03 0.464E+02 0.769E+01 0.129E+03 -.481E+02 -.109E+02 -.575E+01 0.637E+00 0.288E-04 0.259E-03 0.649E-04
0.106E+02 0.411E+02 -.289E+02 -.106E+02 -.439E+02 0.310E+02 0.565E-01 0.256E+01 -.206E+01 -.965E-05 -.471E-04 -.126E-04
0.450E+02 0.131E+02 0.272E+02 -.478E+02 -.130E+02 -.294E+02 0.256E+01 -.160E+00 0.202E+01 -.102E-04 -.492E-04 0.172E-04
-.318E+02 0.267E+02 0.348E+02 0.332E+02 -.282E+02 -.372E+02 -.142E+01 0.163E+01 0.241E+01 0.197E-04 -.416E-04 -.398E-05
-.429E+02 0.350E+01 -.304E+02 0.448E+02 -.311E+01 0.329E+02 -.193E+01 -.394E+00 -.249E+01 0.238E-04 -.223E-04 -.889E-05
0.485E+02 -.273E+01 -.149E+02 -.516E+02 0.263E+01 0.150E+02 0.316E+01 0.354E+00 -.803E-01 -.108E-04 0.162E-04 0.631E-05
-.990E+01 -.140E+02 -.468E+02 0.114E+02 0.148E+02 0.496E+02 -.158E+01 -.593E+00 -.279E+01 0.241E-04 0.506E-04 0.150E-04
0.139E+02 -.242E+02 0.228E+02 -.134E+02 0.230E+02 -.226E+02 0.595E+00 -.682E+00 0.316E+00 0.445E-04 0.224E-04 0.261E-04
-.167E+02 -.273E+02 0.350E+02 0.181E+02 0.284E+02 -.375E+02 -.101E+01 -.154E+01 0.245E+01 0.916E-05 0.514E-04 0.379E-05
-.311E+02 -.281E+02 -.230E+02 0.325E+02 0.291E+02 0.257E+02 -.144E+01 -.119E+01 -.253E+01 -.288E-04 0.414E-04 -.203E-04
0.706E+01 -.943E+02 0.108E+02 -.693E+01 0.100E+03 -.120E+02 -.387E+00 -.711E+01 0.170E+01 0.139E-04 -.416E-03 0.104E-03
-----------------------------------------------------------------------------------------------
0.293E+02 -.347E+02 -.179E+02 -.533E-14 -.426E-13 -.320E-13 -.293E+02 0.347E+02 0.179E+02 0.611E-03 0.427E-03 -.620E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69238 2.31968 4.81621 -0.078110 -0.425627 -0.089445
5.60270 4.64980 3.79191 -0.927229 0.483566 0.500818
3.32090 3.67938 6.65531 -0.270330 0.973746 -0.204805
3.17177 6.46653 5.83698 -0.339936 -2.251476 1.458197
3.30967 2.33314 5.67429 0.015335 0.771927 0.563767
6.02927 3.13678 4.38214 -0.066557 1.047130 -0.371772
2.74466 5.19114 7.08998 0.771137 1.134514 -1.967183
5.13334 6.26373 4.01775 -0.105003 1.833234 -1.012860
3.27915 1.17520 6.58326 -0.019251 -0.251731 0.050382
2.15311 2.39992 4.76371 -0.182935 -0.060096 -0.176420
6.68480 2.39185 3.27844 -0.010601 0.051725 -0.005723
6.93205 3.31772 5.55145 -0.001389 -0.002034 0.022119
1.26292 5.04632 7.14080 0.067617 0.257306 0.045833
3.44214 5.47944 8.36247 -0.085454 0.195660 0.051990
3.63377 7.67359 3.68574 1.159374 -1.908344 0.529443
5.68339 6.95409 2.81286 0.381403 -0.449711 -0.080590
5.81105 6.79885 5.22486 -0.051697 -0.159805 0.135207
3.21380 7.44801 5.64240 -0.256375 -1.239987 0.551041
-----------------------------------------------------------------------------------
total drift: -0.012554 0.021167 -0.005647
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.3996892299 eV
energy without entropy= -87.4112908179 energy(sigma->0) = -87.40355643
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.990 0.005 4.230
2 1.236 2.931 0.004 4.172
3 1.235 2.952 0.004 4.192
4 1.237 2.893 0.006 4.135
5 0.675 0.960 0.305 1.939
6 0.672 0.946 0.298 1.916
7 0.670 0.869 0.230 1.768
8 0.677 0.849 0.169 1.695
9 0.154 0.001 0.000 0.154
10 0.154 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.117 0.000 0.000 0.117
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.138 0.005 0.000 0.144
--------------------------------------------------
tot 9.11 15.40 1.02 25.53
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 165.452
User time (sec): 164.608
System time (sec): 0.844
Elapsed time (sec): 165.618
Maximum memory used (kb): 889156.
Average memory used (kb): N/A
Minor page faults: 173352
Major page faults: 0
Voluntary context switches: 2241