iterations/neb0_image04_iter201_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 05:52:13
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 0.465 0.255 0.489- 6 1.64 5 1.65
2 0.546 0.503 0.418- 6 1.63 8 1.64
3 0.292 0.349 0.677- 5 1.64 7 1.65
4 0.276 0.586 0.562- 18 0.97 7 1.65
5 0.325 0.229 0.571- 10 1.48 9 1.49 3 1.64 1 1.65
6 0.592 0.349 0.445- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.251 0.506 0.704- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.568 0.664 0.399- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.341 0.103 0.649- 5 1.49
10 0.216 0.218 0.471- 5 1.48
11 0.647 0.292 0.318- 6 1.49
12 0.695 0.345 0.553- 6 1.50
13 0.108 0.517 0.745- 7 1.49
14 0.343 0.557 0.810- 7 1.49
15 0.439 0.733 0.423- 8 1.48
16 0.612 0.691 0.260- 8 1.49
17 0.671 0.713 0.495- 8 1.49
18 0.222 0.664 0.542- 4 0.97
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)
0.465262250 0.254870670 0.488754440
0.546080350 0.502847400 0.418354200
0.291687150 0.348704950 0.677337630
0.276362130 0.585991270 0.561754600
0.325139680 0.229026940 0.570973590
0.592390810 0.348771380 0.444668130
0.251265880 0.505899270 0.704322810
0.567564730 0.664463120 0.399345330
0.341141320 0.102822950 0.648835250
0.216382780 0.217863650 0.470652650
0.646996660 0.291688430 0.317929920
0.695106100 0.345223760 0.553482720
0.108160890 0.517126900 0.745410480
0.342794580 0.556893200 0.809674240
0.438645890 0.732735480 0.422899660
0.612045280 0.690702180 0.259658080
0.670823250 0.713249900 0.494961250
0.222236290 0.663636430 0.542043160
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)
0.46526225 0.25487067 0.48875444
0.54608035 0.50284740 0.41835420
0.29168715 0.34870495 0.67733763
0.27636213 0.58599127 0.56175460
0.32513968 0.22902694 0.57097359
0.59239081 0.34877138 0.44466813
0.25126588 0.50589927 0.70432281
0.56756473 0.66446312 0.39934533
0.34114132 0.10282295 0.64883525
0.21638278 0.21786365 0.47065265
0.64699666 0.29168843 0.31792992
0.69510610 0.34522376 0.55348272
0.10816089 0.51712690 0.74541048
0.34279458 0.55689320 0.80967424
0.43864589 0.73273548 0.42289966
0.61204528 0.69070218 0.25965808
0.67082325 0.71324990 0.49496125
0.22223629 0.66363643 0.54204316
position of ions in cartesian coordinates (Angst):
4.65262250 2.54870670 4.88754440
5.46080350 5.02847400 4.18354200
2.91687150 3.48704950 6.77337630
2.76362130 5.85991270 5.61754600
3.25139680 2.29026940 5.70973590
5.92390810 3.48771380 4.44668130
2.51265880 5.05899270 7.04322810
5.67564730 6.64463120 3.99345330
3.41141320 1.02822950 6.48835250
2.16382780 2.17863650 4.70652650
6.46996660 2.91688430 3.17929920
6.95106100 3.45223760 5.53482720
1.08160890 5.17126900 7.45410480
3.42794580 5.56893200 8.09674240
4.38645890 7.32735480 4.22899660
6.12045280 6.90702180 2.59658080
6.70823250 7.13249900 4.94961250
2.22236290 6.63636430 5.42043160
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4060 (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) : 0.3656860E+03 (-0.1432495E+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 = 923.06037877
-Hartree energ DENC = -2716.64585283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87632179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00620401
eigenvalues EBANDS = -273.32346454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.68599718 eV
energy without entropy = 365.69220118 energy(sigma->0) = 365.68806518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3638133E+03 (-0.3511091E+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 = 923.06037877
-Hartree energ DENC = -2716.64585283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87632179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00683419
eigenvalues EBANDS = -637.14980683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.87269308 eV
energy without entropy = 1.86585889 energy(sigma->0) = 1.87041501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9783519E+02 (-0.9753190E+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 = 923.06037877
-Hartree energ DENC = -2716.64585283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87632179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02146853
eigenvalues EBANDS = -734.99962655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.96249230 eV
energy without entropy = -95.98396083 energy(sigma->0) = -95.96964848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4326076E+01 (-0.4317426E+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 = 923.06037877
-Hartree energ DENC = -2716.64585283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87632179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02641303
eigenvalues EBANDS = -739.33064672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28856797 eV
energy without entropy = -100.31498100 energy(sigma->0) = -100.29737231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8344926E-01 (-0.8342289E-01)
number of electron 49.9999948 magnetization
augmentation part 2.6821650 magnetization
Broyden mixing:
rms(total) = 0.22317E+01 rms(broyden)= 0.22307E+01
rms(prec ) = 0.27460E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2716.64585283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87632179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02612865
eigenvalues EBANDS = -739.41381160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37201723 eV
energy without entropy = -100.39814588 energy(sigma->0) = -100.38072678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8707703E+01 (-0.3115081E+01)
number of electron 49.9999957 magnetization
augmentation part 2.1177931 magnetization
Broyden mixing:
rms(total) = 0.11647E+01 rms(broyden)= 0.11643E+01
rms(prec ) = 0.13025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2820.91923336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62919140
PAW double counting = 3113.03462950 -3051.46654362
entropy T*S EENTRO = 0.02536472
eigenvalues EBANDS = -631.66325331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66431471 eV
energy without entropy = -91.68967943 energy(sigma->0) = -91.67276962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8640012E+00 (-0.1782908E+00)
number of electron 49.9999957 magnetization
augmentation part 2.0344953 magnetization
Broyden mixing:
rms(total) = 0.48319E+00 rms(broyden)= 0.48312E+00
rms(prec ) = 0.59394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.1290 1.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2847.97260297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74277623
PAW double counting = 4736.13261815 -4674.68467975
entropy T*S EENTRO = 0.02680571
eigenvalues EBANDS = -605.74076082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80031349 eV
energy without entropy = -90.82711920 energy(sigma->0) = -90.80924873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4115407E+00 (-0.5662564E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0545685 magnetization
Broyden mixing:
rms(total) = 0.16730E+00 rms(broyden)= 0.16728E+00
rms(prec ) = 0.23482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
2.1593 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2864.33631653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04116854
PAW double counting = 5475.49600864 -5414.06274789
entropy T*S EENTRO = 0.02451061
eigenvalues EBANDS = -590.24692615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38877281 eV
energy without entropy = -90.41328343 energy(sigma->0) = -90.39694302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9283211E-01 (-0.1249303E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0600158 magnetization
Broyden mixing:
rms(total) = 0.49673E-01 rms(broyden)= 0.49629E-01
rms(prec ) = 0.99821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
2.2753 1.1398 1.1398 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2879.62772591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99485640
PAW double counting = 5767.79418852 -5706.41096724
entropy T*S EENTRO = 0.02645035
eigenvalues EBANDS = -575.76827279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29594070 eV
energy without entropy = -90.32239106 energy(sigma->0) = -90.30475749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1081777E-01 (-0.3629694E-02)
number of electron 49.9999957 magnetization
augmentation part 2.0526185 magnetization
Broyden mixing:
rms(total) = 0.35771E-01 rms(broyden)= 0.35756E-01
rms(prec ) = 0.71380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
2.2203 1.5212 0.8937 1.0442 1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2885.83858808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27513186
PAW double counting = 5805.47878950 -5744.11035662
entropy T*S EENTRO = 0.02633105
eigenvalues EBANDS = -569.81196060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28512293 eV
energy without entropy = -90.31145398 energy(sigma->0) = -90.29389995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2409669E-02 (-0.1210605E-02)
number of electron 49.9999957 magnetization
augmentation part 2.0512624 magnetization
Broyden mixing:
rms(total) = 0.28734E-01 rms(broyden)= 0.28674E-01
rms(prec ) = 0.57385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
2.3486 2.3486 1.0593 1.0593 0.7994 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2889.41280750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35053575
PAW double counting = 5778.41561998 -5717.02361779
entropy T*S EENTRO = 0.02445174
eigenvalues EBANDS = -566.33724475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28753260 eV
energy without entropy = -90.31198434 energy(sigma->0) = -90.29568318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8591675E-03 (-0.4548216E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0508766 magnetization
Broyden mixing:
rms(total) = 0.11872E-01 rms(broyden)= 0.11825E-01
rms(prec ) = 0.29002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
2.6081 2.6081 1.1752 1.1752 0.9747 0.7764 0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2892.99454825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45603332
PAW double counting = 5769.33478844 -5707.93182296
entropy T*S EENTRO = 0.02582769
eigenvalues EBANDS = -562.87419997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28839177 eV
energy without entropy = -90.31421946 energy(sigma->0) = -90.29700100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4320900E-02 (-0.3260609E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0525041 magnetization
Broyden mixing:
rms(total) = 0.98824E-02 rms(broyden)= 0.98798E-02
rms(prec ) = 0.19636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
2.9768 2.5313 1.6247 1.1302 1.1302 0.9280 0.7538 0.7538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2894.62073786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45971382
PAW double counting = 5750.07465294 -5688.65280571
entropy T*S EENTRO = 0.02523733
eigenvalues EBANDS = -561.27430315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29271267 eV
energy without entropy = -90.31795000 energy(sigma->0) = -90.30112511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3509417E-02 (-0.7968036E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0519249 magnetization
Broyden mixing:
rms(total) = 0.49379E-02 rms(broyden)= 0.49260E-02
rms(prec ) = 0.10911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
4.6907 2.6522 2.2034 1.1352 1.1352 1.0821 0.9438 0.7574 0.7574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2896.13180872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49273731
PAW double counting = 5749.47471905 -5688.05310842
entropy T*S EENTRO = 0.02568844
eigenvalues EBANDS = -559.79997971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29622208 eV
energy without entropy = -90.32191052 energy(sigma->0) = -90.30478490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3288621E-02 (-0.6873262E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0509471 magnetization
Broyden mixing:
rms(total) = 0.31959E-02 rms(broyden)= 0.31944E-02
rms(prec ) = 0.59156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6941
4.9940 2.6394 2.3190 1.0935 1.0935 1.1730 1.1730 0.9529 0.7514 0.7514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2896.88620782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49451946
PAW double counting = 5745.48280937 -5684.06160282
entropy T*S EENTRO = 0.02554859
eigenvalues EBANDS = -559.05010746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29951071 eV
energy without entropy = -90.32505930 energy(sigma->0) = -90.30802690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1975074E-02 (-0.2363614E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0514894 magnetization
Broyden mixing:
rms(total) = 0.17254E-02 rms(broyden)= 0.17246E-02
rms(prec ) = 0.35818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8061
5.9364 2.8295 2.3911 1.9023 1.1349 1.1349 0.7563 0.7563 1.0546 1.0546
0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2896.97429806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48935027
PAW double counting = 5746.02417495 -5684.60191636
entropy T*S EENTRO = 0.02562033
eigenvalues EBANDS = -558.95994687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30148578 eV
energy without entropy = -90.32710611 energy(sigma->0) = -90.31002589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1189356E-02 (-0.1670042E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0518200 magnetization
Broyden mixing:
rms(total) = 0.20169E-02 rms(broyden)= 0.20147E-02
rms(prec ) = 0.28178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7903
6.0133 2.6611 2.6611 2.1382 1.1403 1.1403 1.1558 1.1558 0.7556 0.7556
0.9534 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2896.93544334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48169267
PAW double counting = 5745.64251876 -5684.22029622
entropy T*S EENTRO = 0.02548477
eigenvalues EBANDS = -558.99216173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30267513 eV
energy without entropy = -90.32815990 energy(sigma->0) = -90.31117006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4424621E-03 (-0.1046931E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0513403 magnetization
Broyden mixing:
rms(total) = 0.12306E-02 rms(broyden)= 0.12296E-02
rms(prec ) = 0.16870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
6.8293 3.5994 2.4391 2.4391 1.1556 1.1556 1.2206 1.2206 0.7571 0.7571
1.0641 0.8686 0.7539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2896.99222758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48426317
PAW double counting = 5748.29468471 -5686.87343705
entropy T*S EENTRO = 0.02550185
eigenvalues EBANDS = -558.93743266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30311760 eV
energy without entropy = -90.32861945 energy(sigma->0) = -90.31161821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.1318878E-03 (-0.2702844E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0513469 magnetization
Broyden mixing:
rms(total) = 0.11370E-02 rms(broyden)= 0.11368E-02
rms(prec ) = 0.14785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
6.9998 3.7771 2.5528 2.3516 1.5130 1.1112 1.1112 1.0469 1.0469 0.8990
0.7548 0.7548 0.7891 0.7891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2896.96145739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48223143
PAW double counting = 5747.95214878 -5686.53055692
entropy T*S EENTRO = 0.02551190
eigenvalues EBANDS = -558.96665724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30324948 eV
energy without entropy = -90.32876139 energy(sigma->0) = -90.31175345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5131772E-04 (-0.9207264E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0513527 magnetization
Broyden mixing:
rms(total) = 0.61682E-03 rms(broyden)= 0.61653E-03
rms(prec ) = 0.80243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8829
7.2929 3.9099 2.4278 2.4278 1.7788 1.7788 1.0501 1.0501 1.1328 1.1328
0.7560 0.7560 0.9183 0.9158 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2896.96571750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48282686
PAW double counting = 5747.92267695 -5686.50111332
entropy T*S EENTRO = 0.02552401
eigenvalues EBANDS = -558.96302778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30330080 eV
energy without entropy = -90.32882482 energy(sigma->0) = -90.31180881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.8212759E-04 (-0.2225671E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0515284 magnetization
Broyden mixing:
rms(total) = 0.49891E-03 rms(broyden)= 0.49821E-03
rms(prec ) = 0.64690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8705
7.5592 4.3504 2.5970 2.3556 1.9363 1.5587 1.0302 1.0302 0.7561 0.7561
1.0931 1.0931 0.9977 0.9977 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2896.93718214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48149722
PAW double counting = 5746.47689877 -5685.05508997
entropy T*S EENTRO = 0.02552347
eigenvalues EBANDS = -558.99056025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30338293 eV
energy without entropy = -90.32890640 energy(sigma->0) = -90.31189075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1533067E-04 (-0.2615529E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0514990 magnetization
Broyden mixing:
rms(total) = 0.33130E-03 rms(broyden)= 0.33127E-03
rms(prec ) = 0.41909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
7.6570 4.5869 2.7987 2.4075 2.0137 1.1561 1.1561 1.1080 1.1080 0.7561
0.7561 1.2795 1.1149 1.1149 0.9219 0.9219 0.8203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2896.95066659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48243162
PAW double counting = 5746.82608211 -5685.40448072
entropy T*S EENTRO = 0.02552584
eigenvalues EBANDS = -558.97782049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30339826 eV
energy without entropy = -90.32892410 energy(sigma->0) = -90.31190687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.7142506E-05 (-0.3089473E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0514990 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.06037877
-Hartree energ DENC = -2896.95334295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48258987
PAW double counting = 5746.94389052 -5685.52235499
entropy T*S EENTRO = 0.02552746
eigenvalues EBANDS = -558.97524528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30340540 eV
energy without entropy = -90.32893286 energy(sigma->0) = -90.31191456
--------------------------------------------------------------------------------------------------------
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 -79.6315 2 -79.5991 3 -79.5859 4 -79.5171 5 -93.0603
6 -93.0714 7 -92.9261 8 -92.6041 9 -39.5926 10 -39.6014
11 -39.5641 12 -39.5939 13 -39.5138 14 -39.4150 15 -39.5892
16 -39.5644 17 -39.6370 18 -43.9721
E-fermi : -5.6810 XC(G=0): -2.6584 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1657 2.00000
2 -23.9108 2.00000
3 -23.5901 2.00000
4 -23.2663 2.00000
5 -14.0737 2.00000
6 -13.3888 2.00000
7 -12.4956 2.00000
8 -11.4605 2.00000
9 -10.4190 2.00000
10 -9.8536 2.00000
11 -9.3111 2.00000
12 -9.2952 2.00000
13 -8.7919 2.00000
14 -8.7137 2.00000
15 -8.3719 2.00000
16 -8.0607 2.00000
17 -7.8274 2.00000
18 -7.2761 2.00000
19 -7.1695 2.00000
20 -7.0916 2.00000
21 -6.6834 2.00000
22 -6.3714 2.00001
23 -6.1749 2.00265
24 -5.8849 2.05411
25 -5.8275 1.94155
26 -0.0686 0.00000
27 0.2069 0.00000
28 0.4942 0.00000
29 0.6479 0.00000
30 0.9690 0.00000
31 1.1739 0.00000
32 1.4158 0.00000
33 1.5075 0.00000
34 1.6127 0.00000
35 1.8050 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1663 2.00000
2 -23.9112 2.00000
3 -23.5905 2.00000
4 -23.2668 2.00000
5 -14.0739 2.00000
6 -13.3891 2.00000
7 -12.4960 2.00000
8 -11.4614 2.00000
9 -10.4176 2.00000
10 -9.8546 2.00000
11 -9.3135 2.00000
12 -9.2961 2.00000
13 -8.7916 2.00000
14 -8.7126 2.00000
15 -8.3724 2.00000
16 -8.0619 2.00000
17 -7.8281 2.00000
18 -7.2758 2.00000
19 -7.1696 2.00000
20 -7.0937 2.00000
21 -6.6844 2.00000
22 -6.3736 2.00001
23 -6.1760 2.00259
24 -5.8819 2.05120
25 -5.8326 1.95719
26 0.1222 0.00000
27 0.2616 0.00000
28 0.4827 0.00000
29 0.5699 0.00000
30 0.8968 0.00000
31 1.0179 0.00000
32 1.3584 0.00000
33 1.4381 0.00000
34 1.6378 0.00000
35 1.7014 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1661 2.00000
2 -23.9112 2.00000
3 -23.5906 2.00000
4 -23.2669 2.00000
5 -14.0734 2.00000
6 -13.3891 2.00000
7 -12.4974 2.00000
8 -11.4613 2.00000
9 -10.4143 2.00000
10 -9.8562 2.00000
11 -9.3177 2.00000
12 -9.2955 2.00000
13 -8.7915 2.00000
14 -8.7076 2.00000
15 -8.3739 2.00000
16 -8.0625 2.00000
17 -7.8326 2.00000
18 -7.2720 2.00000
19 -7.1719 2.00000
20 -7.0934 2.00000
21 -6.6835 2.00000
22 -6.3678 2.00001
23 -6.1799 2.00237
24 -5.8861 2.05515
25 -5.8243 1.93114
26 0.0051 0.00000
27 0.2743 0.00000
28 0.4831 0.00000
29 0.6975 0.00000
30 0.8947 0.00000
31 1.0430 0.00000
32 1.1410 0.00000
33 1.5740 0.00000
34 1.7295 0.00000
35 1.7631 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1663 2.00000
2 -23.9111 2.00000
3 -23.5905 2.00000
4 -23.2669 2.00000
5 -14.0739 2.00000
6 -13.3890 2.00000
7 -12.4960 2.00000
8 -11.4612 2.00000
9 -10.4190 2.00000
10 -9.8541 2.00000
11 -9.3113 2.00000
12 -9.2961 2.00000
13 -8.7920 2.00000
14 -8.7140 2.00000
15 -8.3721 2.00000
16 -8.0622 2.00000
17 -7.8279 2.00000
18 -7.2763 2.00000
19 -7.1699 2.00000
20 -7.0928 2.00000
21 -6.6843 2.00000
22 -6.3718 2.00001
23 -6.1759 2.00259
24 -5.8851 2.05431
25 -5.8289 1.94602
26 -0.0143 0.00000
27 0.2344 0.00000
28 0.5551 0.00000
29 0.7073 0.00000
30 0.7139 0.00000
31 1.2568 0.00000
32 1.3472 0.00000
33 1.4515 0.00000
34 1.6025 0.00000
35 1.6744 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1661 2.00000
2 -23.9111 2.00000
3 -23.5906 2.00000
4 -23.2669 2.00000
5 -14.0734 2.00000
6 -13.3891 2.00000
7 -12.4973 2.00000
8 -11.4614 2.00000
9 -10.4124 2.00000
10 -9.8568 2.00000
11 -9.3190 2.00000
12 -9.2964 2.00000
13 -8.7907 2.00000
14 -8.7058 2.00000
15 -8.3739 2.00000
16 -8.0632 2.00000
17 -7.8328 2.00000
18 -7.2711 2.00000
19 -7.1714 2.00000
20 -7.0949 2.00000
21 -6.6838 2.00000
22 -6.3694 2.00001
23 -6.1802 2.00236
24 -5.8823 2.05165
25 -5.8283 1.94400
26 0.1867 0.00000
27 0.3329 0.00000
28 0.5234 0.00000
29 0.5815 0.00000
30 0.8295 0.00000
31 1.0316 0.00000
32 1.2021 0.00000
33 1.3923 0.00000
34 1.4312 0.00000
35 1.7179 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1661 2.00000
2 -23.9112 2.00000
3 -23.5905 2.00000
4 -23.2669 2.00000
5 -14.0734 2.00000
6 -13.3891 2.00000
7 -12.4974 2.00000
8 -11.4612 2.00000
9 -10.4139 2.00000
10 -9.8564 2.00000
11 -9.3174 2.00000
12 -9.2960 2.00000
13 -8.7912 2.00000
14 -8.7073 2.00000
15 -8.3736 2.00000
16 -8.0635 2.00000
17 -7.8325 2.00000
18 -7.2715 2.00000
19 -7.1714 2.00000
20 -7.0937 2.00000
21 -6.6834 2.00000
22 -6.3675 2.00001
23 -6.1803 2.00235
24 -5.8860 2.05505
25 -5.8250 1.93353
26 0.0257 0.00000
27 0.3244 0.00000
28 0.5206 0.00000
29 0.6977 0.00000
30 0.8704 0.00000
31 0.9866 0.00000
32 1.2991 0.00000
33 1.4458 0.00000
34 1.5356 0.00000
35 1.6377 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1663 2.00000
2 -23.9112 2.00000
3 -23.5903 2.00000
4 -23.2669 2.00000
5 -14.0739 2.00000
6 -13.3891 2.00000
7 -12.4961 2.00000
8 -11.4614 2.00000
9 -10.4172 2.00000
10 -9.8548 2.00000
11 -9.3132 2.00000
12 -9.2966 2.00000
13 -8.7912 2.00000
14 -8.7122 2.00000
15 -8.3722 2.00000
16 -8.0628 2.00000
17 -7.8280 2.00000
18 -7.2751 2.00000
19 -7.1695 2.00000
20 -7.0942 2.00000
21 -6.6843 2.00000
22 -6.3732 2.00001
23 -6.1761 2.00258
24 -5.8814 2.05072
25 -5.8332 1.95885
26 0.1169 0.00000
27 0.2948 0.00000
28 0.5539 0.00000
29 0.6827 0.00000
30 0.9330 0.00000
31 0.9691 0.00000
32 1.2350 0.00000
33 1.3708 0.00000
34 1.5217 0.00000
35 1.6448 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1657 2.00000
2 -23.9108 2.00000
3 -23.5901 2.00000
4 -23.2665 2.00000
5 -14.0733 2.00000
6 -13.3889 2.00000
7 -12.4972 2.00000
8 -11.4611 2.00000
9 -10.4120 2.00000
10 -9.8567 2.00000
11 -9.3186 2.00000
12 -9.2965 2.00000
13 -8.7900 2.00000
14 -8.7054 2.00000
15 -8.3732 2.00000
16 -8.0637 2.00000
17 -7.8323 2.00000
18 -7.2700 2.00000
19 -7.1703 2.00000
20 -7.0946 2.00000
21 -6.6830 2.00000
22 -6.3684 2.00001
23 -6.1801 2.00236
24 -5.8816 2.05096
25 -5.8285 1.94461
26 0.1714 0.00000
27 0.3725 0.00000
28 0.5824 0.00000
29 0.6032 0.00000
30 0.8877 0.00000
31 1.0830 0.00000
32 1.1732 0.00000
33 1.3394 0.00000
34 1.4901 0.00000
35 1.6185 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
13.673 -16.752 -0.033 -0.018 0.005 0.042 0.023 -0.007
-16.752 20.555 0.042 0.023 -0.007 -0.054 -0.030 0.009
-0.033 0.042 -10.243 0.020 -0.053 12.651 -0.027 0.070
-0.018 0.023 0.020 -10.237 0.058 -0.027 12.643 -0.078
0.005 -0.007 -0.053 0.058 -10.329 0.070 -0.078 12.766
0.042 -0.054 12.651 -0.027 0.070 -15.545 0.037 -0.094
0.023 -0.030 -0.027 12.643 -0.078 0.037 -15.534 0.105
-0.007 0.009 0.070 -0.078 12.766 -0.094 0.105 -15.699
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.115 0.062 -0.018 0.046 0.025 -0.007
0.575 0.139 0.108 0.059 -0.017 0.021 0.012 -0.003
0.115 0.108 2.281 -0.044 0.105 0.289 -0.028 0.072
0.062 0.059 -0.044 2.278 -0.116 -0.028 0.281 -0.080
-0.018 -0.017 0.105 -0.116 2.458 0.072 -0.080 0.407
0.046 0.021 0.289 -0.028 0.072 0.041 -0.008 0.021
0.025 0.012 -0.028 0.281 -0.080 -0.008 0.040 -0.022
-0.007 -0.003 0.072 -0.080 0.407 0.021 -0.022 0.076
------------------------ 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 189.97544 1041.32340 -308.24055 -37.09112 -152.07294 -602.90931
Hartree 937.68440 1439.88578 519.37475 -16.28317 -94.55897 -439.55272
E(xc) -204.38407 -203.44975 -204.54384 -0.10543 -0.18794 -0.35424
Local -1715.12647 -3025.18045 -805.04797 43.33142 238.28306 1031.70280
n-local 15.93643 15.80154 16.52373 -0.61741 -0.01331 0.73654
augment 7.83773 6.15245 8.04862 0.72560 0.42337 0.29077
Kinetic 757.71586 715.18256 763.55034 9.96526 7.97032 9.94267
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8276244 -2.7514160 -2.8018601 -0.0748663 -0.1564120 -0.1434886
in kB -4.5303558 -4.4082564 -4.4890768 -0.1199491 -0.2505997 -0.2298941
external PRESSURE = -4.4758963 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
-----------------------------------------------------------------------------------------------
-.480E+02 0.166E+03 0.636E+02 0.503E+02 -.179E+03 -.711E+02 -.221E+01 0.137E+02 0.758E+01 0.554E-03 -.944E-03 -.618E-03
-.515E+02 -.568E+02 0.837E+02 0.375E+02 0.557E+02 -.854E+02 0.141E+02 0.926E+00 0.167E+01 -.349E-03 -.846E-04 -.132E-03
0.685E+02 0.826E+02 -.165E+03 -.669E+02 -.894E+02 0.181E+03 -.158E+01 0.696E+01 -.158E+02 -.920E-04 -.428E-03 0.574E-04
0.578E+02 -.123E+03 0.643E+02 -.301E+02 0.106E+03 -.838E+02 -.277E+02 0.169E+02 0.196E+02 0.518E-03 -.157E-03 -.241E-03
0.883E+02 0.153E+03 0.422E+01 -.907E+02 -.155E+03 -.476E+01 0.263E+01 0.263E+01 0.501E+00 0.501E-03 -.391E-03 -.372E-03
-.158E+03 0.669E+02 0.392E+02 0.162E+03 -.677E+02 -.397E+02 -.376E+01 0.710E+00 0.509E+00 -.272E-03 0.143E-03 -.157E-03
0.786E+02 -.705E+02 -.153E+03 -.797E+02 0.730E+02 0.155E+03 0.110E+01 -.266E+01 -.209E+01 0.266E-05 -.599E-04 0.985E-04
-.531E+02 -.145E+03 0.467E+02 0.534E+02 0.149E+03 -.474E+02 -.238E+00 -.352E+01 0.559E+00 -.867E-04 -.530E-03 -.207E-06
0.308E+01 0.446E+02 -.243E+02 -.275E+01 -.472E+02 0.259E+02 -.349E+00 0.266E+01 -.165E+01 0.240E-04 -.136E-03 -.884E-05
0.406E+02 0.200E+02 0.307E+02 -.431E+02 -.203E+02 -.329E+02 0.232E+01 0.230E+00 0.216E+01 -.297E-04 -.821E-04 -.665E-04
-.283E+02 0.224E+02 0.409E+02 0.294E+02 -.236E+02 -.435E+02 -.114E+01 0.120E+01 0.267E+01 0.253E-04 -.103E-03 0.107E-04
-.433E+02 0.851E+01 -.274E+02 0.453E+02 -.857E+01 0.296E+02 -.213E+01 0.841E-01 -.225E+01 0.407E-04 -.549E-04 -.423E-04
0.449E+02 -.892E+01 -.249E+02 -.479E+02 0.910E+01 0.258E+02 0.299E+01 -.225E+00 -.861E+00 -.115E-03 -.290E-04 0.512E-04
-.169E+02 -.217E+02 -.447E+02 0.189E+02 0.227E+02 0.470E+02 -.198E+01 -.109E+01 -.225E+01 0.709E-04 0.596E-04 0.724E-04
0.180E+02 -.357E+02 0.846E+01 -.209E+02 0.373E+02 -.793E+01 0.281E+01 -.142E+01 -.537E+00 0.636E-04 0.978E-04 -.691E-05
-.162E+02 -.189E+02 0.393E+02 0.172E+02 0.195E+02 -.423E+02 -.910E+00 -.544E+00 0.292E+01 -.137E-06 0.687E-04 0.129E-04
-.320E+02 -.253E+02 -.185E+02 0.342E+02 0.264E+02 0.205E+02 -.214E+01 -.102E+01 -.200E+01 -.721E-04 0.363E-04 -.508E-04
0.615E+02 -.863E+02 0.240E+02 -.662E+02 0.931E+02 -.260E+02 0.457E+01 -.676E+01 0.194E+01 -.419E-05 0.156E-03 -.240E-04
-----------------------------------------------------------------------------------------------
0.137E+02 -.288E+02 -.127E+02 -.142E-13 -.853E-13 0.924E-13 -.137E+02 0.288E+02 0.127E+02 0.779E-03 -.244E-02 -.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65262 2.54871 4.88754 0.002663 0.099348 0.063111
5.46080 5.02847 4.18354 0.033130 -0.187723 0.025315
2.91687 3.48705 6.77338 -0.042538 0.101842 0.102762
2.76362 5.85991 5.61755 -0.046103 -0.027868 0.058218
3.25140 2.29027 5.70974 0.174080 -0.042766 -0.039695
5.92391 3.48771 4.44668 0.054093 -0.157960 -0.033916
2.51266 5.05899 7.04323 0.019831 -0.114619 -0.046069
5.67565 6.64463 3.99345 0.005231 -0.032443 -0.090358
3.41141 1.02823 6.48835 -0.014568 0.066344 -0.028068
2.16383 2.17864 4.70653 -0.092449 -0.013875 -0.055083
6.46997 2.91688 3.17930 -0.034534 0.021287 0.066373
6.95106 3.45224 5.53483 -0.065205 0.023117 -0.038160
1.08161 5.17127 7.45410 0.034959 -0.042925 0.018295
3.42795 5.56893 8.09674 -0.011983 -0.014360 0.050973
4.38646 7.32735 4.22900 -0.058205 0.157692 -0.001920
6.12045 6.90702 2.59658 0.076713 0.037748 -0.059389
6.70823 7.13250 4.94961 0.050815 0.050129 0.044441
2.22236 6.63636 5.42043 -0.085930 0.077032 -0.036830
-----------------------------------------------------------------------------------
total drift: 0.001224 0.000339 0.012390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3034054031 eV
energy without entropy= -90.3289328618 energy(sigma->0) = -90.31191456
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.976 0.004 4.215
2 1.231 2.985 0.004 4.220
3 1.234 2.980 0.005 4.218
4 1.244 2.953 0.010 4.208
5 0.670 0.955 0.309 1.934
6 0.667 0.956 0.313 1.936
7 0.674 0.959 0.299 1.933
8 0.688 0.984 0.207 1.880
9 0.152 0.001 0.000 0.152
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.655
User time (sec): 161.719
System time (sec): 0.936
Elapsed time (sec): 162.929
Maximum memory used (kb): 886248.
Average memory used (kb): N/A
Minor page faults: 133108
Major page faults: 0
Voluntary context switches: 4838