iterations/neb0_image05_iter208_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 06:11:56
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 0.474 0.245 0.489- 6 1.63 5 1.64
2 0.560 0.499 0.500- 8 1.65 6 1.65
3 0.280 0.364 0.638- 5 1.63 7 1.65
4 0.184 0.597 0.526- 18 1.01 7 1.66
5 0.327 0.228 0.561- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.602 0.343 0.468- 12 1.48 11 1.48 1 1.63 2 1.65
7 0.243 0.523 0.663- 14 1.50 13 1.51 3 1.65 4 1.66
8 0.566 0.654 0.444- 17 1.50 16 1.51 15 1.51 2 1.65
9 0.339 0.119 0.661- 5 1.48
10 0.227 0.191 0.458- 5 1.49
11 0.645 0.337 0.326- 6 1.48
12 0.710 0.306 0.563- 6 1.48
13 0.134 0.522 0.767- 7 1.51
14 0.368 0.596 0.703- 7 1.50
15 0.479 0.730 0.541- 8 1.51
16 0.508 0.664 0.305- 8 1.51
17 0.706 0.706 0.438- 8 1.50
18 0.258 0.648 0.479- 4 1.01
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)
0.473884730 0.244746990 0.488987180
0.559651840 0.499389310 0.500209210
0.279770000 0.363831700 0.638140480
0.184480700 0.597283040 0.526191590
0.327304420 0.227610220 0.561499520
0.602479160 0.343369740 0.467843510
0.242907120 0.522733320 0.662868140
0.565705840 0.654191220 0.443919900
0.338786490 0.118654390 0.661472830
0.226527590 0.190927650 0.458169230
0.645337570 0.336992640 0.325824920
0.710296890 0.306267360 0.562904820
0.133916800 0.521955720 0.767423610
0.367612370 0.596439300 0.702903780
0.479096570 0.730428850 0.540613320
0.508423820 0.663809680 0.305054570
0.706242070 0.705800450 0.438457780
0.257662020 0.648086410 0.478573770
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)
0.47388473 0.24474699 0.48898718
0.55965184 0.49938931 0.50020921
0.27977000 0.36383170 0.63814048
0.18448070 0.59728304 0.52619159
0.32730442 0.22761022 0.56149952
0.60247916 0.34336974 0.46784351
0.24290712 0.52273332 0.66286814
0.56570584 0.65419122 0.44391990
0.33878649 0.11865439 0.66147283
0.22652759 0.19092765 0.45816923
0.64533757 0.33699264 0.32582492
0.71029689 0.30626736 0.56290482
0.13391680 0.52195572 0.76742361
0.36761237 0.59643930 0.70290378
0.47909657 0.73042885 0.54061332
0.50842382 0.66380968 0.30505457
0.70624207 0.70580045 0.43845778
0.25766202 0.64808641 0.47857377
position of ions in cartesian coordinates (Angst):
4.73884730 2.44746990 4.88987180
5.59651840 4.99389310 5.00209210
2.79770000 3.63831700 6.38140480
1.84480700 5.97283040 5.26191590
3.27304420 2.27610220 5.61499520
6.02479160 3.43369740 4.67843510
2.42907120 5.22733320 6.62868140
5.65705840 6.54191220 4.43919900
3.38786490 1.18654390 6.61472830
2.26527590 1.90927650 4.58169230
6.45337570 3.36992640 3.25824920
7.10296890 3.06267360 5.62904820
1.33916800 5.21955720 7.67423610
3.67612370 5.96439300 7.02903780
4.79096570 7.30428850 5.40613320
5.08423820 6.63809680 3.05054570
7.06242070 7.05800450 4.38457780
2.57662020 6.48086410 4.78573770
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1357
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 : 624
total energy-change (2. order) : 0.3669050E+03 (-0.1428815E+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 = 932.13095486
-Hartree energ DENC = -2729.39080349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84535918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00445599
eigenvalues EBANDS = -268.40089499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.90497756 eV
energy without entropy = 366.90943355 energy(sigma->0) = 366.90646289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3633395E+03 (-0.3503208E+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 = 932.13095486
-Hartree energ DENC = -2729.39080349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84535918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00556625
eigenvalues EBANDS = -631.75039939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.56549540 eV
energy without entropy = 3.55992915 energy(sigma->0) = 3.56363998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9895107E+02 (-0.9862424E+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 = 932.13095486
-Hartree energ DENC = -2729.39080349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84535918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02481216
eigenvalues EBANDS = -730.72071601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38557532 eV
energy without entropy = -95.41038747 energy(sigma->0) = -95.39384604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4476473E+01 (-0.4466830E+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 = 932.13095486
-Hartree energ DENC = -2729.39080349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84535918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03002943
eigenvalues EBANDS = -735.20240598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.86204801 eV
energy without entropy = -99.89207744 energy(sigma->0) = -99.87205782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8930778E-01 (-0.8926550E-01)
number of electron 50.0000067 magnetization
augmentation part 2.6545484 magnetization
Broyden mixing:
rms(total) = 0.22021E+01 rms(broyden)= 0.22011E+01
rms(prec ) = 0.27090E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2729.39080349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84535918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02990441
eigenvalues EBANDS = -735.29158873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95135578 eV
energy without entropy = -99.98126019 energy(sigma->0) = -99.96132392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8444637E+01 (-0.3049194E+01)
number of electron 50.0000059 magnetization
augmentation part 2.0917913 magnetization
Broyden mixing:
rms(total) = 0.11611E+01 rms(broyden)= 0.11607E+01
rms(prec ) = 0.12932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2830.93299654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51623253
PAW double counting = 3086.66521869 -3025.04184839
entropy T*S EENTRO = 0.02950304
eigenvalues EBANDS = -630.50893389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50671850 eV
energy without entropy = -91.53622153 energy(sigma->0) = -91.51655284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7888373E+00 (-0.1776707E+00)
number of electron 50.0000056 magnetization
augmentation part 2.0086738 magnetization
Broyden mixing:
rms(total) = 0.48073E+00 rms(broyden)= 0.48066E+00
rms(prec ) = 0.58605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
1.1305 1.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2856.08325247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.52716433
PAW double counting = 4670.34055853 -4608.80416855
entropy T*S EENTRO = 0.02601994
eigenvalues EBANDS = -606.49030907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71788123 eV
energy without entropy = -90.74390117 energy(sigma->0) = -90.72655454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3703032E+00 (-0.5322026E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0320627 magnetization
Broyden mixing:
rms(total) = 0.16835E+00 rms(broyden)= 0.16833E+00
rms(prec ) = 0.22899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.2110 1.0937 1.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2871.02546690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.74394277
PAW double counting = 5373.70497866 -5312.17023747
entropy T*S EENTRO = 0.02258941
eigenvalues EBANDS = -592.38949053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34757801 eV
energy without entropy = -90.37016742 energy(sigma->0) = -90.35510781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8514613E-01 (-0.1407124E-01)
number of electron 50.0000057 magnetization
augmentation part 2.0341815 magnetization
Broyden mixing:
rms(total) = 0.44656E-01 rms(broyden)= 0.44633E-01
rms(prec ) = 0.86733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.3154 1.1054 1.1054 1.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2887.04357771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76662602
PAW double counting = 5690.63308729 -5629.15890240
entropy T*S EENTRO = 0.02205930
eigenvalues EBANDS = -577.24783043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26243188 eV
energy without entropy = -90.28449117 energy(sigma->0) = -90.26978498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.6679932E-02 (-0.3698321E-02)
number of electron 50.0000056 magnetization
augmentation part 2.0242730 magnetization
Broyden mixing:
rms(total) = 0.30074E-01 rms(broyden)= 0.30059E-01
rms(prec ) = 0.55006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
2.2101 2.2101 0.9171 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2894.73893894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07984955
PAW double counting = 5715.73418507 -5654.26907817
entropy T*S EENTRO = 0.02303904
eigenvalues EBANDS = -569.85091456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25575194 eV
energy without entropy = -90.27879099 energy(sigma->0) = -90.26343162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2775829E-02 (-0.6055487E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0258887 magnetization
Broyden mixing:
rms(total) = 0.15383E-01 rms(broyden)= 0.15380E-01
rms(prec ) = 0.35698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.6129 2.0458 1.0526 1.0526 1.1761 1.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2896.60120041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07997246
PAW double counting = 5674.56035085 -5613.06680421
entropy T*S EENTRO = 0.02381134
eigenvalues EBANDS = -568.02076387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25852777 eV
energy without entropy = -90.28233911 energy(sigma->0) = -90.26646489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2420197E-02 (-0.5178842E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0288884 magnetization
Broyden mixing:
rms(total) = 0.10572E-01 rms(broyden)= 0.10563E-01
rms(prec ) = 0.23344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.6709 2.6312 0.9632 1.1410 1.1410 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2899.17911556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15234619
PAW double counting = 5669.07642424 -5607.57192992
entropy T*S EENTRO = 0.02423615
eigenvalues EBANDS = -565.52901512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26094797 eV
energy without entropy = -90.28518412 energy(sigma->0) = -90.26902669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3215113E-02 (-0.1101879E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0289716 magnetization
Broyden mixing:
rms(total) = 0.77902E-02 rms(broyden)= 0.77887E-02
rms(prec ) = 0.15055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
3.7715 2.5846 2.0471 0.9190 1.0813 1.0813 1.1407 1.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2900.50102725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14475164
PAW double counting = 5646.18896376 -5584.67739296
entropy T*S EENTRO = 0.02499838
eigenvalues EBANDS = -564.21056271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26416308 eV
energy without entropy = -90.28916147 energy(sigma->0) = -90.27249588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3295158E-02 (-0.1672170E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0275498 magnetization
Broyden mixing:
rms(total) = 0.52818E-02 rms(broyden)= 0.52772E-02
rms(prec ) = 0.87356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8168
4.9174 2.6613 2.2772 1.1664 1.1664 0.9334 1.0544 1.0872 1.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2902.00253937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17642289
PAW double counting = 5658.25268842 -5596.74199149
entropy T*S EENTRO = 0.02566056
eigenvalues EBANDS = -562.74380532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26745824 eV
energy without entropy = -90.29311880 energy(sigma->0) = -90.27601176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2703770E-02 (-0.6497525E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0266958 magnetization
Broyden mixing:
rms(total) = 0.34583E-02 rms(broyden)= 0.34555E-02
rms(prec ) = 0.52640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
5.4833 2.7402 2.2299 1.5830 1.1167 1.1167 1.0919 1.0919 0.9330 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2902.41854193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18304675
PAW double counting = 5660.38854991 -5598.88038370
entropy T*S EENTRO = 0.02569193
eigenvalues EBANDS = -562.33463103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27016201 eV
energy without entropy = -90.29585394 energy(sigma->0) = -90.27872599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1273197E-02 (-0.3917059E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0278135 magnetization
Broyden mixing:
rms(total) = 0.34146E-02 rms(broyden)= 0.34129E-02
rms(prec ) = 0.46831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9044
6.2479 3.1276 2.4959 1.8251 0.9152 1.0303 1.0303 1.1233 1.1233 1.0149
1.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2902.33901445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17058380
PAW double counting = 5656.78627725 -5595.27440328
entropy T*S EENTRO = 0.02570437
eigenvalues EBANDS = -562.40668896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27143521 eV
energy without entropy = -90.29713958 energy(sigma->0) = -90.28000333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6870709E-03 (-0.1820113E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0281551 magnetization
Broyden mixing:
rms(total) = 0.15891E-02 rms(broyden)= 0.15876E-02
rms(prec ) = 0.22072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
6.4372 3.0321 2.4721 2.0405 1.0331 1.0331 1.0982 1.0982 1.0432 1.0432
0.9679 0.7482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2902.40412548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17069319
PAW double counting = 5658.89131235 -5597.37911595
entropy T*S EENTRO = 0.02578903
eigenvalues EBANDS = -562.34278148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27212228 eV
energy without entropy = -90.29791130 energy(sigma->0) = -90.28071862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2020131E-03 (-0.8023980E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0278368 magnetization
Broyden mixing:
rms(total) = 0.14196E-02 rms(broyden)= 0.14187E-02
rms(prec ) = 0.18845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
6.7526 3.5175 2.5759 2.2859 1.6277 1.0875 1.0875 1.0402 1.0402 0.9194
0.9194 0.9282 0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2902.39200134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16994542
PAW double counting = 5658.98845562 -5597.47652793
entropy T*S EENTRO = 0.02577502
eigenvalues EBANDS = -562.35407714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27232429 eV
energy without entropy = -90.29809931 energy(sigma->0) = -90.28091596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.1930863E-03 (-0.2625580E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0276413 magnetization
Broyden mixing:
rms(total) = 0.93520E-03 rms(broyden)= 0.93490E-03
rms(prec ) = 0.12262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
7.1091 3.8111 2.7580 2.2273 1.8269 1.0590 1.0590 1.0568 1.0568 0.9483
0.9149 0.9149 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2902.40634279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17069574
PAW double counting = 5659.78937760 -5598.27778084
entropy T*S EENTRO = 0.02575135
eigenvalues EBANDS = -562.34032450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27251738 eV
energy without entropy = -90.29826873 energy(sigma->0) = -90.28110116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5783833E-04 (-0.1004037E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0275909 magnetization
Broyden mixing:
rms(total) = 0.49082E-03 rms(broyden)= 0.49059E-03
rms(prec ) = 0.64938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
7.3324 3.9356 2.6817 2.2274 1.7421 0.9631 0.9631 1.1006 1.1006 1.1107
1.1107 0.9729 0.9573 0.9573 0.7698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2902.40466773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17089495
PAW double counting = 5659.75103920 -5598.23964184
entropy T*S EENTRO = 0.02575004
eigenvalues EBANDS = -562.34205589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27257521 eV
energy without entropy = -90.29832525 energy(sigma->0) = -90.28115856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2263221E-04 (-0.6765505E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0276529 magnetization
Broyden mixing:
rms(total) = 0.17703E-03 rms(broyden)= 0.17647E-03
rms(prec ) = 0.28391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8918
7.6993 4.2174 2.5628 2.5628 1.6987 1.6987 0.9536 0.9536 1.0819 1.0819
1.0671 1.0671 0.9282 0.9282 0.8842 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2902.38988966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17013621
PAW double counting = 5659.30947710 -5597.79807656
entropy T*S EENTRO = 0.02575201
eigenvalues EBANDS = -562.35610300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27259785 eV
energy without entropy = -90.29834986 energy(sigma->0) = -90.28118185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2426856E-04 (-0.3335566E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0276761 magnetization
Broyden mixing:
rms(total) = 0.15012E-03 rms(broyden)= 0.15005E-03
rms(prec ) = 0.21679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.9050 4.5015 2.6624 2.6162 2.0005 1.9473 0.9807 0.9807 1.0944 1.0944
1.0586 1.0586 1.0102 1.0102 0.9174 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2902.37990837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16966502
PAW double counting = 5658.94093681 -5597.42959372
entropy T*S EENTRO = 0.02575169
eigenvalues EBANDS = -562.36557961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27262212 eV
energy without entropy = -90.29837381 energy(sigma->0) = -90.28120601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7358555E-05 (-0.1328773E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0276761 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.13095486
-Hartree energ DENC = -2902.38292246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16991641
PAW double counting = 5659.03296507 -5597.52168763
entropy T*S EENTRO = 0.02575156
eigenvalues EBANDS = -562.36275848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27262947 eV
energy without entropy = -90.29838104 energy(sigma->0) = -90.28121333
--------------------------------------------------------------------------------------------------------
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 -79.8143 2 -79.7412 3 -79.5623 4 -79.5273 5 -93.1329
6 -93.2001 7 -92.8920 8 -92.9354 9 -39.6908 10 -39.6944
11 -39.7687 12 -39.7770 13 -39.3547 14 -39.3610 15 -39.8909
16 -39.8088 17 -39.8850 18 -43.4510
E-fermi : -5.7951 XC(G=0): -2.6379 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2145 2.00000
2 -23.8765 2.00000
3 -23.6366 2.00000
4 -23.3118 2.00000
5 -14.0877 2.00000
6 -13.3862 2.00000
7 -12.4317 2.00000
8 -11.3936 2.00000
9 -10.5841 2.00000
10 -9.7327 2.00000
11 -9.6800 2.00000
12 -9.3027 2.00000
13 -8.8724 2.00000
14 -8.7698 2.00000
15 -8.4307 2.00000
16 -8.0474 2.00000
17 -7.8957 2.00000
18 -7.7933 2.00000
19 -7.2087 2.00000
20 -6.9288 2.00000
21 -6.6784 2.00000
22 -6.5789 2.00000
23 -6.3147 2.00148
24 -6.0707 2.06508
25 -5.9388 1.93225
26 -0.1744 0.00000
27 0.0671 0.00000
28 0.3320 0.00000
29 0.5902 0.00000
30 0.7084 0.00000
31 1.3255 0.00000
32 1.3857 0.00000
33 1.5236 0.00000
34 1.5645 0.00000
35 1.8405 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2150 2.00000
2 -23.8769 2.00000
3 -23.6370 2.00000
4 -23.3124 2.00000
5 -14.0879 2.00000
6 -13.3866 2.00000
7 -12.4323 2.00000
8 -11.3932 2.00000
9 -10.5852 2.00000
10 -9.7319 2.00000
11 -9.6793 2.00000
12 -9.3035 2.00000
13 -8.8754 2.00000
14 -8.7706 2.00000
15 -8.4313 2.00000
16 -8.0508 2.00000
17 -7.8930 2.00000
18 -7.7911 2.00000
19 -7.2111 2.00000
20 -6.9310 2.00000
21 -6.6809 2.00000
22 -6.5786 2.00000
23 -6.3159 2.00144
24 -6.0707 2.06508
25 -5.9415 1.94121
26 -0.0780 0.00000
27 0.2279 0.00000
28 0.3286 0.00000
29 0.5492 0.00000
30 0.7877 0.00000
31 0.9618 0.00000
32 1.2332 0.00000
33 1.4064 0.00000
34 1.5860 0.00000
35 1.6967 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2150 2.00000
2 -23.8770 2.00000
3 -23.6372 2.00000
4 -23.3122 2.00000
5 -14.0874 2.00000
6 -13.3867 2.00000
7 -12.4332 2.00000
8 -11.3942 2.00000
9 -10.5803 2.00000
10 -9.7326 2.00000
11 -9.6861 2.00000
12 -9.3025 2.00000
13 -8.8696 2.00000
14 -8.7709 2.00000
15 -8.4336 2.00000
16 -8.0545 2.00000
17 -7.8919 2.00000
18 -7.7939 2.00000
19 -7.2092 2.00000
20 -6.9263 2.00000
21 -6.6809 2.00000
22 -6.5792 2.00000
23 -6.3171 2.00140
24 -6.0689 2.06569
25 -5.9369 1.92599
26 -0.1367 0.00000
27 0.0950 0.00000
28 0.5287 0.00000
29 0.5861 0.00000
30 0.6068 0.00000
31 1.0462 0.00000
32 1.3348 0.00000
33 1.4021 0.00000
34 1.5199 0.00000
35 1.7582 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2150 2.00000
2 -23.8770 2.00000
3 -23.6372 2.00000
4 -23.3122 2.00000
5 -14.0879 2.00000
6 -13.3864 2.00000
7 -12.4321 2.00000
8 -11.3941 2.00000
9 -10.5843 2.00000
10 -9.7332 2.00000
11 -9.6804 2.00000
12 -9.3033 2.00000
13 -8.8729 2.00000
14 -8.7703 2.00000
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16 -8.0480 2.00000
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19 -7.2090 2.00000
20 -6.9299 2.00000
21 -6.6788 2.00000
22 -6.5795 2.00000
23 -6.3159 2.00144
24 -6.0710 2.06498
25 -5.9399 1.93597
26 -0.1802 0.00000
27 0.0779 0.00000
28 0.5217 0.00000
29 0.6234 0.00000
30 0.7408 0.00000
31 0.9390 0.00000
32 1.3307 0.00000
33 1.5036 0.00000
34 1.6352 0.00000
35 1.6727 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2149 2.00000
2 -23.8770 2.00000
3 -23.6372 2.00000
4 -23.3123 2.00000
5 -14.0874 2.00000
6 -13.3868 2.00000
7 -12.4335 2.00000
8 -11.3931 2.00000
9 -10.5809 2.00000
10 -9.7314 2.00000
11 -9.6850 2.00000
12 -9.3029 2.00000
13 -8.8722 2.00000
14 -8.7712 2.00000
15 -8.4336 2.00000
16 -8.0573 2.00000
17 -7.8884 2.00000
18 -7.7913 2.00000
19 -7.2110 2.00000
20 -6.9275 2.00000
21 -6.6828 2.00000
22 -6.5781 2.00000
23 -6.3177 2.00138
24 -6.0680 2.06596
25 -5.9386 1.93176
26 -0.0194 0.00000
27 0.1960 0.00000
28 0.4293 0.00000
29 0.6451 0.00000
30 0.7381 0.00000
31 0.9824 0.00000
32 1.2138 0.00000
33 1.2764 0.00000
34 1.4362 0.00000
35 1.4508 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2150 2.00000
2 -23.8769 2.00000
3 -23.6372 2.00000
4 -23.3122 2.00000
5 -14.0874 2.00000
6 -13.3867 2.00000
7 -12.4333 2.00000
8 -11.3942 2.00000
9 -10.5802 2.00000
10 -9.7327 2.00000
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12 -9.3026 2.00000
13 -8.8696 2.00000
14 -8.7708 2.00000
15 -8.4337 2.00000
16 -8.0544 2.00000
17 -7.8918 2.00000
18 -7.7939 2.00000
19 -7.2089 2.00000
20 -6.9266 2.00000
21 -6.6806 2.00000
22 -6.5791 2.00000
23 -6.3174 2.00139
24 -6.0684 2.06584
25 -5.9370 1.92626
26 -0.1461 0.00000
27 0.1036 0.00000
28 0.5356 0.00000
29 0.7276 0.00000
30 0.8187 0.00000
31 1.0328 0.00000
32 1.0830 0.00000
33 1.2963 0.00000
34 1.4335 0.00000
35 1.5643 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2149 2.00000
2 -23.8770 2.00000
3 -23.6371 2.00000
4 -23.3124 2.00000
5 -14.0879 2.00000
6 -13.3865 2.00000
7 -12.4323 2.00000
8 -11.3932 2.00000
9 -10.5850 2.00000
10 -9.7319 2.00000
11 -9.6795 2.00000
12 -9.3036 2.00000
13 -8.8754 2.00000
14 -8.7706 2.00000
15 -8.4314 2.00000
16 -8.0507 2.00000
17 -7.8928 2.00000
18 -7.7910 2.00000
19 -7.2106 2.00000
20 -6.9315 2.00000
21 -6.6809 2.00000
22 -6.5782 2.00000
23 -6.3166 2.00141
24 -6.0699 2.06534
25 -5.9413 1.94058
26 -0.0813 0.00000
27 0.1897 0.00000
28 0.4653 0.00000
29 0.6048 0.00000
30 0.8881 0.00000
31 1.0069 0.00000
32 1.0828 0.00000
33 1.2924 0.00000
34 1.5199 0.00000
35 1.6125 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2146 2.00000
2 -23.8765 2.00000
3 -23.6367 2.00000
4 -23.3120 2.00000
5 -14.0872 2.00000
6 -13.3866 2.00000
7 -12.4333 2.00000
8 -11.3926 2.00000
9 -10.5805 2.00000
10 -9.7312 2.00000
11 -9.6847 2.00000
12 -9.3026 2.00000
13 -8.8719 2.00000
14 -8.7708 2.00000
15 -8.4334 2.00000
16 -8.0569 2.00000
17 -7.8878 2.00000
18 -7.7907 2.00000
19 -7.2101 2.00000
20 -6.9273 2.00000
21 -6.6820 2.00000
22 -6.5772 2.00000
23 -6.3177 2.00138
24 -6.0668 2.06634
25 -5.9382 1.93036
26 -0.0207 0.00000
27 0.1730 0.00000
28 0.4554 0.00000
29 0.7637 0.00000
30 0.9249 0.00000
31 1.0197 0.00000
32 1.1207 0.00000
33 1.2358 0.00000
34 1.2810 0.00000
35 1.5492 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
13.699 -16.787 -0.039 -0.024 0.006 0.050 0.030 -0.008
-16.787 20.600 0.050 0.030 -0.008 -0.063 -0.038 0.010
-0.039 0.050 -10.282 0.010 -0.052 12.707 -0.014 0.069
-0.024 0.030 0.010 -10.263 0.046 -0.014 12.681 -0.061
0.006 -0.008 -0.052 0.046 -10.377 0.069 -0.061 12.832
0.050 -0.063 12.707 -0.014 0.069 -15.622 0.019 -0.093
0.030 -0.038 -0.014 12.681 -0.061 0.019 -15.588 0.082
-0.008 0.010 0.069 -0.061 12.832 -0.093 0.082 -15.792
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.140 0.083 -0.023 0.056 0.034 -0.009
0.576 0.141 0.128 0.077 -0.022 0.025 0.015 -0.004
0.140 0.128 2.289 -0.023 0.108 0.292 -0.014 0.072
0.083 0.077 -0.023 2.262 -0.092 -0.014 0.268 -0.063
-0.023 -0.022 0.108 -0.092 2.477 0.072 -0.063 0.421
0.056 0.025 0.292 -0.014 0.072 0.042 -0.005 0.020
0.034 0.015 -0.014 0.268 -0.063 -0.005 0.037 -0.017
-0.009 -0.004 0.072 -0.063 0.421 0.020 -0.017 0.080
------------------------ 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 585.85570 1029.29122 -683.01803 -43.06041 -92.05150 -423.43026
Hartree 1260.84484 1449.57986 191.96753 -42.93801 -50.52004 -289.96314
E(xc) -203.82905 -203.19844 -204.19817 0.05752 -0.10132 -0.36554
Local -2426.25883 -3032.77260 -102.12250 90.87796 135.41802 698.51370
n-local 17.22742 16.20842 17.30467 1.06235 -1.69339 -0.37437
augment 7.15928 6.54387 7.78496 -0.46731 0.59652 0.73298
Kinetic 746.92541 723.20896 761.05149 -6.20282 8.47607 15.67308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5421710 -3.6056557 -3.6969937 -0.6707214 0.1243725 0.7864344
in kB -7.2773634 -5.7768998 -5.9232395 -1.0746147 0.1992668 1.2600073
external PRESSURE = -6.3258342 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
-----------------------------------------------------------------------------------------------
-.520E+02 0.178E+03 0.798E+02 0.546E+02 -.194E+03 -.894E+02 -.268E+01 0.161E+02 0.966E+01 0.178E-03 -.706E-03 -.197E-03
-.829E+02 -.709E+02 -.260E+02 0.737E+02 0.706E+02 0.438E+02 0.935E+01 0.200E+00 -.178E+02 0.426E-03 -.246E-03 -.515E-03
0.893E+02 0.653E+02 -.131E+03 -.923E+02 -.684E+02 0.142E+03 0.299E+01 0.315E+01 -.110E+02 -.276E-03 -.623E-03 0.439E-03
0.165E+03 -.109E+03 0.866E+02 -.203E+03 0.105E+03 -.950E+02 0.387E+02 0.441E+01 0.779E+01 -.256E-04 -.239E-04 0.173E-03
0.849E+02 0.155E+03 -.440E+01 -.872E+02 -.158E+03 0.474E+01 0.212E+01 0.308E+01 -.244E+00 -.109E-04 -.338E-03 0.140E-03
-.159E+03 0.634E+02 0.551E+02 0.162E+03 -.637E+02 -.564E+02 -.327E+01 0.679E+00 0.122E+01 0.279E-03 -.984E-03 -.209E-03
0.422E+02 -.746E+02 -.144E+03 -.416E+02 0.778E+02 0.146E+03 -.628E+00 -.323E+01 -.171E+01 -.846E-04 -.124E-03 0.122E-03
-.466E+02 -.146E+03 0.607E+02 0.464E+02 0.148E+03 -.617E+02 0.714E-01 -.231E+01 0.105E+01 -.582E-04 0.809E-03 -.275E-03
0.416E+01 0.412E+02 -.320E+02 -.388E+01 -.436E+02 0.342E+02 -.237E+00 0.235E+01 -.216E+01 -.112E-04 -.620E-04 0.603E-04
0.360E+02 0.255E+02 0.310E+02 -.381E+02 -.262E+02 -.333E+02 0.216E+01 0.780E+00 0.218E+01 0.802E-05 -.633E-04 -.364E-05
-.255E+02 0.102E+02 0.478E+02 0.264E+02 -.105E+02 -.509E+02 -.911E+00 0.123E+00 0.305E+01 0.187E-04 -.124E-03 -.203E-04
-.425E+02 0.178E+02 -.236E+02 0.449E+02 -.187E+02 0.256E+02 -.233E+01 0.778E+00 -.206E+01 0.377E-04 -.840E-04 -.122E-04
0.332E+02 -.698E+01 -.414E+02 -.351E+02 0.705E+01 0.432E+02 0.221E+01 0.362E-01 -.213E+01 0.856E-06 -.462E-04 0.298E-04
-.218E+02 -.298E+02 -.361E+02 0.241E+02 0.311E+02 0.370E+02 -.257E+01 -.151E+01 -.799E+00 -.369E-04 0.592E-04 0.520E-04
0.496E+01 -.370E+02 -.170E+02 -.646E+01 0.386E+02 0.187E+02 0.171E+01 -.150E+01 -.201E+01 -.473E-04 0.164E-03 -.550E-05
0.576E+01 -.171E+02 0.435E+02 -.687E+01 0.172E+02 -.461E+02 0.112E+01 -.204E+00 0.280E+01 -.275E-04 0.876E-04 -.164E-04
-.355E+02 -.244E+02 0.722E+01 0.383E+02 0.254E+02 -.724E+01 -.291E+01 -.106E+01 0.134E+00 -.325E-04 0.642E-04 -.220E-04
-.394E+02 -.594E+02 0.524E+02 0.431E+02 0.623E+02 -.553E+02 -.503E+01 -.370E+01 0.353E+01 0.152E-04 0.577E-04 0.185E-04
-----------------------------------------------------------------------------------------------
-.399E+02 -.182E+02 0.857E+01 0.355E-13 0.000E+00 0.355E-13 0.399E+02 0.182E+02 -.856E+01 0.352E-03 -.218E-02 -.240E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73885 2.44747 4.88987 -0.067114 -0.028343 -0.026482
5.59652 4.99389 5.00209 0.104050 -0.151812 -0.081648
2.79770 3.63832 6.38140 0.000714 -0.015364 -0.062674
1.84481 5.97283 5.26192 1.195526 0.713408 -0.665784
3.27304 2.27610 5.61500 -0.160508 0.135979 0.103728
6.02479 3.43370 4.67844 0.024270 0.358700 -0.015466
2.42907 5.22733 6.62868 -0.044344 -0.073450 0.383652
5.65706 6.54191 4.43920 -0.116725 0.091961 -0.000717
3.38786 1.18654 6.61473 0.038833 -0.044105 0.099748
2.26528 1.90928 4.58169 0.045334 0.041505 -0.076117
6.45338 3.36993 3.25825 0.055044 -0.142534 -0.069741
7.10297 3.06267 5.62905 0.033555 -0.096438 -0.000536
1.33917 5.21956 7.67424 0.298358 0.101862 -0.364845
3.67612 5.96439 7.02904 -0.256623 -0.213360 0.115767
4.79097 7.30429 5.40613 0.208230 0.103124 -0.260614
5.08424 6.63810 3.05055 0.011982 -0.038837 0.158748
7.06242 7.05800 4.38458 -0.130773 -0.003122 0.113354
2.57662 6.48086 4.78574 -1.239809 -0.739173 0.649629
-----------------------------------------------------------------------------------
total drift: -0.000685 0.009451 0.015511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2726294743 eV
energy without entropy= -90.2983810362 energy(sigma->0) = -90.28121333
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.977 0.005 4.217
2 1.236 2.970 0.005 4.211
3 1.232 2.982 0.004 4.218
4 1.251 2.911 0.010 4.172
5 0.670 0.957 0.311 1.938
6 0.673 0.960 0.308 1.941
7 0.672 0.947 0.291 1.909
8 0.687 0.973 0.201 1.860
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.149 0.001 0.000 0.150
14 0.151 0.001 0.000 0.152
15 0.149 0.001 0.000 0.150
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.144 0.005 0.000 0.149
--------------------------------------------------
tot 9.16 15.69 1.14 25.98
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 162.538
User time (sec): 161.618
System time (sec): 0.920
Elapsed time (sec): 162.884
Maximum memory used (kb): 882864.
Average memory used (kb): N/A
Minor page faults: 117317
Major page faults: 0
Voluntary context switches: 6757