./iterations/neb0_image05_iter62_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:22:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.222 0.482- 5 1.65 6 1.66
2 0.526 0.476 0.413- 6 1.64 8 1.68
3 0.331 0.363 0.671- 7 1.62 5 1.65
4 0.347 0.600 0.555- 18 1.05 7 1.67 8 2.03
5 0.332 0.229 0.573- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.590 0.328 0.443- 11 1.49 12 1.50 2 1.64 1 1.66
7 0.287 0.518 0.688- 13 1.46 14 1.46 3 1.62 4 1.67
8 0.504 0.642 0.432- 16 1.49 17 1.49 15 1.63 2 1.68 4 2.03
9 0.329 0.112 0.665- 5 1.49
10 0.213 0.233 0.481- 5 1.50
11 0.654 0.272 0.320- 6 1.49
12 0.689 0.340 0.555- 6 1.50
13 0.143 0.537 0.684- 7 1.46
14 0.345 0.570 0.812- 7 1.46
15 0.394 0.762 0.424- 8 1.63
16 0.531 0.680 0.291- 8 1.49
17 0.599 0.696 0.533- 8 1.49
18 0.328 0.693 0.510- 4 1.05
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468743060 0.222055020 0.482398070
0.525629840 0.475992300 0.413189040
0.330861990 0.362590740 0.670613770
0.347360330 0.599769720 0.554923510
0.331532790 0.229399980 0.572956320
0.589693660 0.328151770 0.442604880
0.287447760 0.517941370 0.687977670
0.503572570 0.641661460 0.431519940
0.329470090 0.112305830 0.664537080
0.213237420 0.232742480 0.480655400
0.654189410 0.271679200 0.320303880
0.688971230 0.340433800 0.554988060
0.142583150 0.537181740 0.684245040
0.345412510 0.569663560 0.812059450
0.393672080 0.762385890 0.424299800
0.531296570 0.680400540 0.290769390
0.598884170 0.695576620 0.533034660
0.327527470 0.692585950 0.509982020
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)
0.46874306 0.22205502 0.48239807
0.52562984 0.47599230 0.41318904
0.33086199 0.36259074 0.67061377
0.34736033 0.59976972 0.55492351
0.33153279 0.22939998 0.57295632
0.58969366 0.32815177 0.44260488
0.28744776 0.51794137 0.68797767
0.50357257 0.64166146 0.43151994
0.32947009 0.11230583 0.66453708
0.21323742 0.23274248 0.48065540
0.65418941 0.27167920 0.32030388
0.68897123 0.34043380 0.55498806
0.14258315 0.53718174 0.68424504
0.34541251 0.56966356 0.81205945
0.39367208 0.76238589 0.42429980
0.53129657 0.68040054 0.29076939
0.59888417 0.69557662 0.53303466
0.32752747 0.69258595 0.50998202
position of ions in cartesian coordinates (Angst):
4.68743060 2.22055020 4.82398070
5.25629840 4.75992300 4.13189040
3.30861990 3.62590740 6.70613770
3.47360330 5.99769720 5.54923510
3.31532790 2.29399980 5.72956320
5.89693660 3.28151770 4.42604880
2.87447760 5.17941370 6.87977670
5.03572570 6.41661460 4.31519940
3.29470090 1.12305830 6.64537080
2.13237420 2.32742480 4.80655400
6.54189410 2.71679200 3.20303880
6.88971230 3.40433800 5.54988060
1.42583150 5.37181740 6.84245040
3.45412510 5.69663560 8.12059450
3.93672080 7.62385890 4.24299800
5.31296570 6.80400540 2.90769390
5.98884170 6.95576620 5.33034660
3.27527470 6.92585950 5.09982020
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1342
Maximum index for augmentation-charges 4058 (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) : 0.3732408E+03 (-0.1430898E+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 = 1139.49702073
-Hartree energ DENC = -2932.08539690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67995540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01226230
eigenvalues EBANDS = -267.58790256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.24075695 eV
energy without entropy = 373.22849466 energy(sigma->0) = 373.23666952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3687204E+03 (-0.3565156E+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 = 1139.49702073
-Hartree energ DENC = -2932.08539690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67995540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00367004
eigenvalues EBANDS = -636.29971434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.52035291 eV
energy without entropy = 4.51668288 energy(sigma->0) = 4.51912957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9824826E+02 (-0.9788973E+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 = 1139.49702073
-Hartree energ DENC = -2932.08539690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67995540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177338
eigenvalues EBANDS = -734.55607508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.72790449 eV
energy without entropy = -93.73967787 energy(sigma->0) = -93.73182895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4770649E+01 (-0.4756766E+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 = 1139.49702073
-Hartree energ DENC = -2932.08539690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67995540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159863
eigenvalues EBANDS = -739.32654935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.49855350 eV
energy without entropy = -98.51015214 energy(sigma->0) = -98.50241971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1027416E+00 (-0.1026987E+00)
number of electron 50.0000043 magnetization
augmentation part 2.6605562 magnetization
Broyden mixing:
rms(total) = 0.21858E+01 rms(broyden)= 0.21849E+01
rms(prec ) = 0.26834E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -2932.08539690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67995540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159820
eigenvalues EBANDS = -739.42929054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.60129513 eV
energy without entropy = -98.61289333 energy(sigma->0) = -98.60516119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8229941E+01 (-0.2872615E+01)
number of electron 50.0000037 magnetization
augmentation part 2.1100774 magnetization
Broyden mixing:
rms(total) = 0.11234E+01 rms(broyden)= 0.11230E+01
rms(prec ) = 0.12602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3031.04599503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16534728
PAW double counting = 3070.17767591 -3008.50837089
entropy T*S EENTRO = 0.01169165
eigenvalues EBANDS = -637.30387469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37135384 eV
energy without entropy = -90.38304549 energy(sigma->0) = -90.37525105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8451087E+00 (-0.1762412E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0246867 magnetization
Broyden mixing:
rms(total) = 0.46700E+00 rms(broyden)= 0.46694E+00
rms(prec ) = 0.57397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.1304 1.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3056.77825429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21970325
PAW double counting = 4628.87050926 -4567.30693537
entropy T*S EENTRO = 0.01162201
eigenvalues EBANDS = -612.67506195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52624517 eV
energy without entropy = -89.53786718 energy(sigma->0) = -89.53011917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3795973E+00 (-0.6029916E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0469312 magnetization
Broyden mixing:
rms(total) = 0.15461E+00 rms(broyden)= 0.15459E+00
rms(prec ) = 0.21801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
2.1657 1.0982 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3071.87372896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44114573
PAW double counting = 5319.94576633 -5258.37915761
entropy T*S EENTRO = 0.01161287
eigenvalues EBANDS = -598.42445816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14664787 eV
energy without entropy = -89.15826074 energy(sigma->0) = -89.15051883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8448008E-01 (-0.1228485E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0492441 magnetization
Broyden mixing:
rms(total) = 0.43064E-01 rms(broyden)= 0.43043E-01
rms(prec ) = 0.90255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
2.3588 1.1118 1.1118 1.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3087.39735305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39198925
PAW double counting = 5594.53563845 -5533.01869010
entropy T*S EENTRO = 0.01161418
eigenvalues EBANDS = -583.71753845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06216779 eV
energy without entropy = -89.07378197 energy(sigma->0) = -89.06603919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1101103E-01 (-0.4510142E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0378943 magnetization
Broyden mixing:
rms(total) = 0.32358E-01 rms(broyden)= 0.32345E-01
rms(prec ) = 0.58815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
2.3762 2.3762 0.9196 1.1268 1.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3096.37110049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75923469
PAW double counting = 5636.34708417 -5574.84539436
entropy T*S EENTRO = 0.01161504
eigenvalues EBANDS = -575.08476775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05115676 eV
energy without entropy = -89.06277180 energy(sigma->0) = -89.05502844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2339010E-02 (-0.9918149E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0430524 magnetization
Broyden mixing:
rms(total) = 0.12170E-01 rms(broyden)= 0.12164E-01
rms(prec ) = 0.32168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
2.7009 2.2108 0.9736 1.1525 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3098.43160127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71990631
PAW double counting = 5568.65571668 -5507.11298290
entropy T*S EENTRO = 0.01161502
eigenvalues EBANDS = -573.02832154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05349577 eV
energy without entropy = -89.06511079 energy(sigma->0) = -89.05736744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2238346E-02 (-0.2621415E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0433782 magnetization
Broyden mixing:
rms(total) = 0.10481E-01 rms(broyden)= 0.10480E-01
rms(prec ) = 0.22489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6378
2.9814 2.6442 1.4700 0.9469 1.1795 1.1215 1.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3101.00912502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80040948
PAW double counting = 5573.81757881 -5512.26965633
entropy T*S EENTRO = 0.01161499
eigenvalues EBANDS = -570.53872797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05573412 eV
energy without entropy = -89.06734911 energy(sigma->0) = -89.05960578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) :-0.5321172E-02 (-0.1743487E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0432442 magnetization
Broyden mixing:
rms(total) = 0.66937E-02 rms(broyden)= 0.66921E-02
rms(prec ) = 0.12233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
3.7113 2.3618 2.3618 0.9314 1.1123 1.1123 1.0585 1.0585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3102.69138093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80303548
PAW double counting = 5561.83278887 -5500.27673894
entropy T*S EENTRO = 0.01161472
eigenvalues EBANDS = -568.87254642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06105529 eV
energy without entropy = -89.07267001 energy(sigma->0) = -89.06492686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.2672259E-02 (-0.6661076E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0420206 magnetization
Broyden mixing:
rms(total) = 0.36962E-02 rms(broyden)= 0.36949E-02
rms(prec ) = 0.72586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7790
4.6261 2.5667 2.2911 0.9036 1.0430 1.1818 1.1818 1.1083 1.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3103.72960335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83573068
PAW double counting = 5574.02973695 -5512.47640295
entropy T*S EENTRO = 0.01161495
eigenvalues EBANDS = -567.86697576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06372755 eV
energy without entropy = -89.07534250 energy(sigma->0) = -89.06759920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2816316E-02 (-0.5130664E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0419013 magnetization
Broyden mixing:
rms(total) = 0.28674E-02 rms(broyden)= 0.28658E-02
rms(prec ) = 0.46769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8648
5.7303 2.7103 2.1929 1.6616 0.9430 0.9430 1.1385 1.1385 1.0949 1.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3103.93167414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82521174
PAW double counting = 5569.38834169 -5507.83549622
entropy T*S EENTRO = 0.01161512
eigenvalues EBANDS = -567.65671397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06654386 eV
energy without entropy = -89.07815899 energy(sigma->0) = -89.07041557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1117004E-02 (-0.9970964E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0422194 magnetization
Broyden mixing:
rms(total) = 0.12574E-02 rms(broyden)= 0.12571E-02
rms(prec ) = 0.25499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
6.3139 2.9554 2.6418 1.9412 1.1257 1.1257 1.2915 1.1434 1.1434 0.9359
0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3103.91134892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81952808
PAW double counting = 5570.75710065 -5509.20368651
entropy T*S EENTRO = 0.01161499
eigenvalues EBANDS = -567.67304108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06766087 eV
energy without entropy = -89.07927586 energy(sigma->0) = -89.07153253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1110331E-02 (-0.1811945E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0423766 magnetization
Broyden mixing:
rms(total) = 0.16094E-02 rms(broyden)= 0.16086E-02
rms(prec ) = 0.21702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
6.8614 3.3774 2.5751 2.0597 1.5010 1.0794 1.0794 1.1404 1.1404 0.9387
0.9387 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3103.94834281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81776782
PAW double counting = 5572.02028237 -5510.46710710
entropy T*S EENTRO = 0.01161494
eigenvalues EBANDS = -567.63515834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06877120 eV
energy without entropy = -89.08038614 energy(sigma->0) = -89.07264284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1943889E-03 (-0.3068244E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0423560 magnetization
Broyden mixing:
rms(total) = 0.84958E-03 rms(broyden)= 0.84911E-03
rms(prec ) = 0.11604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9287
7.0751 3.5921 2.5986 2.1237 1.2821 1.1351 1.1351 0.9136 0.9136 1.0795
1.0795 1.0728 1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3103.92437299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81639059
PAW double counting = 5570.98801533 -5509.43481926
entropy T*S EENTRO = 0.01161500
eigenvalues EBANDS = -567.65796619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06896559 eV
energy without entropy = -89.08058059 energy(sigma->0) = -89.07283725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.9557262E-04 (-0.2647867E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0423681 magnetization
Broyden mixing:
rms(total) = 0.58740E-03 rms(broyden)= 0.58685E-03
rms(prec ) = 0.80565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9203
7.1549 3.7848 2.4341 2.4341 1.4829 1.0907 1.0907 1.2069 1.2069 1.1600
1.1600 0.9083 0.9083 0.8620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3103.90753960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81550399
PAW double counting = 5570.95995404 -5509.40657105
entropy T*S EENTRO = 0.01161501
eigenvalues EBANDS = -567.67419547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06906116 eV
energy without entropy = -89.08067617 energy(sigma->0) = -89.07293283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1018363E-03 (-0.1405451E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0423108 magnetization
Broyden mixing:
rms(total) = 0.55373E-03 rms(broyden)= 0.55357E-03
rms(prec ) = 0.72153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9861
7.5923 4.2831 2.8295 2.6362 1.9413 1.3419 1.1425 1.1425 1.0782 1.0782
0.9408 0.9408 0.9106 0.9672 0.9672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3103.89911604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81544261
PAW double counting = 5570.74780518 -5509.19450408
entropy T*S EENTRO = 0.01161500
eigenvalues EBANDS = -567.68257760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06916300 eV
energy without entropy = -89.08077800 energy(sigma->0) = -89.07303466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3176320E-04 (-0.3995298E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0422542 magnetization
Broyden mixing:
rms(total) = 0.38093E-03 rms(broyden)= 0.38089E-03
rms(prec ) = 0.48731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
7.8100 4.6931 2.6669 2.6669 1.9573 1.6348 1.1266 1.1266 1.1475 1.1475
1.1256 1.1256 0.9564 0.9564 0.8955 0.8955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3103.90442717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81600672
PAW double counting = 5570.91994068 -5509.36675246
entropy T*S EENTRO = 0.01161500
eigenvalues EBANDS = -567.67774946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06919476 eV
energy without entropy = -89.08080976 energy(sigma->0) = -89.07306643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1007688E-04 (-0.5465726E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0422537 magnetization
Broyden mixing:
rms(total) = 0.23149E-03 rms(broyden)= 0.23119E-03
rms(prec ) = 0.29637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
7.8313 4.7229 2.6566 2.6566 1.8104 1.7557 1.0754 1.0754 1.0869 1.0869
1.1138 1.1138 0.9830 0.9830 0.9157 0.9157 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3103.90516824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81595081
PAW double counting = 5570.81418077 -5509.26099891
entropy T*S EENTRO = 0.01161499
eigenvalues EBANDS = -567.67695618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06920484 eV
energy without entropy = -89.08081983 energy(sigma->0) = -89.07307650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1921910E-05 (-0.1477119E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0422537 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.49702073
-Hartree energ DENC = -3103.90391906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81586790
PAW double counting = 5570.80193783 -5509.24872031
entropy T*S EENTRO = 0.01161499
eigenvalues EBANDS = -567.67816004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06920676 eV
energy without entropy = -89.08082175 energy(sigma->0) = -89.07307842
--------------------------------------------------------------------------------------------------------
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 -79.5645 2 -79.2155 3 -79.9998 4 -80.5212 5 -93.2180
6 -92.9484 7 -93.4742 8 -92.9992 9 -39.6996 10 -39.7079
11 -39.4588 12 -39.4255 13 -40.1393 14 -40.1258 15 -39.0997
16 -38.9039 17 -39.5427 18 -43.4539
E-fermi : -5.0766 XC(G=0): -2.5869 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8672 2.00000
2 -24.1406 2.00000
3 -23.6583 2.00000
4 -23.0418 2.00000
5 -14.7465 2.00000
6 -13.4047 2.00000
7 -13.1553 2.00000
8 -11.6177 2.00000
9 -10.6263 2.00000
10 -10.2243 2.00000
11 -9.6081 2.00000
12 -9.3087 2.00000
13 -9.2284 2.00000
14 -8.8964 2.00000
15 -8.3705 2.00000
16 -8.3167 2.00000
17 -8.1742 2.00000
18 -7.5129 2.00000
19 -7.3518 2.00000
20 -7.0100 2.00000
21 -6.8103 2.00000
22 -6.4552 2.00000
23 -6.2422 2.00000
24 -5.8173 2.00000
25 -5.2405 1.98987
26 -0.0543 -0.00000
27 0.1060 -0.00000
28 0.2503 0.00000
29 0.6497 0.00000
30 0.9053 0.00000
31 1.0716 0.00000
32 1.3256 0.00000
33 1.5516 0.00000
34 1.6137 0.00000
35 1.6396 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8677 2.00000
2 -24.1410 2.00000
3 -23.6588 2.00000
4 -23.0423 2.00000
5 -14.7468 2.00000
6 -13.4051 2.00000
7 -13.1556 2.00000
8 -11.6183 2.00000
9 -10.6255 2.00000
10 -10.2250 2.00000
11 -9.6087 2.00000
12 -9.3089 2.00000
13 -9.2299 2.00000
14 -8.8958 2.00000
15 -8.3707 2.00000
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17 -8.1753 2.00000
18 -7.5136 2.00000
19 -7.3529 2.00000
20 -7.0114 2.00000
21 -6.8115 2.00000
22 -6.4566 2.00000
23 -6.2419 2.00000
24 -5.8194 2.00000
25 -5.2416 1.99237
26 0.0375 -0.00000
27 0.2160 -0.00000
28 0.2715 0.00000
29 0.6135 0.00000
30 0.7122 0.00000
31 1.0294 0.00000
32 1.1629 0.00000
33 1.4825 0.00000
34 1.5328 0.00000
35 1.7110 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8677 2.00000
2 -24.1410 2.00000
3 -23.6588 2.00000
4 -23.0424 2.00000
5 -14.7461 2.00000
6 -13.4069 2.00000
7 -13.1557 2.00000
8 -11.6167 2.00000
9 -10.6228 2.00000
10 -10.2239 2.00000
11 -9.6095 2.00000
12 -9.3233 2.00000
13 -9.2273 2.00000
14 -8.8947 2.00000
15 -8.3705 2.00000
16 -8.3181 2.00000
17 -8.1718 2.00000
18 -7.5112 2.00000
19 -7.3500 2.00000
20 -7.0090 2.00000
21 -6.8038 2.00000
22 -6.4549 2.00000
23 -6.2411 2.00000
24 -5.8262 2.00000
25 -5.2494 2.00929
26 -0.0394 -0.00000
27 0.1552 -0.00000
28 0.2997 0.00000
29 0.6560 0.00000
30 0.8965 0.00000
31 1.0893 0.00000
32 1.2416 0.00000
33 1.4297 0.00000
34 1.5586 0.00000
35 1.6395 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8676 2.00000
2 -24.1411 2.00000
3 -23.6587 2.00000
4 -23.0423 2.00000
5 -14.7469 2.00000
6 -13.4050 2.00000
7 -13.1555 2.00000
8 -11.6182 2.00000
9 -10.6261 2.00000
10 -10.2247 2.00000
11 -9.6086 2.00000
12 -9.3093 2.00000
13 -9.2297 2.00000
14 -8.8968 2.00000
15 -8.3701 2.00000
16 -8.3175 2.00000
17 -8.1749 2.00000
18 -7.5138 2.00000
19 -7.3531 2.00000
20 -7.0091 2.00000
21 -6.8113 2.00000
22 -6.4575 2.00000
23 -6.2429 2.00000
24 -5.8180 2.00000
25 -5.2408 1.99063
26 0.0205 -0.00000
27 0.1385 -0.00000
28 0.2685 0.00000
29 0.5890 0.00000
30 0.7960 0.00000
31 1.0951 0.00000
32 1.2843 0.00000
33 1.4291 0.00000
34 1.5872 0.00000
35 1.6759 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8676 2.00000
2 -24.1411 2.00000
3 -23.6587 2.00000
4 -23.0423 2.00000
5 -14.7460 2.00000
6 -13.4071 2.00000
7 -13.1556 2.00000
8 -11.6167 2.00000
9 -10.6218 2.00000
10 -10.2241 2.00000
11 -9.6096 2.00000
12 -9.3231 2.00000
13 -9.2283 2.00000
14 -8.8936 2.00000
15 -8.3701 2.00000
16 -8.3185 2.00000
17 -8.1726 2.00000
18 -7.5107 2.00000
19 -7.3499 2.00000
20 -7.0097 2.00000
21 -6.8042 2.00000
22 -6.4554 2.00000
23 -6.2401 2.00000
24 -5.8278 2.00000
25 -5.2495 2.00952
26 0.0693 -0.00000
27 0.1933 -0.00000
28 0.3618 0.00000
29 0.6226 0.00000
30 0.8135 0.00000
31 1.0387 0.00000
32 1.2078 0.00000
33 1.3827 0.00000
34 1.4367 0.00000
35 1.5263 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8676 2.00000
2 -24.1410 2.00000
3 -23.6588 2.00000
4 -23.0423 2.00000
5 -14.7461 2.00000
6 -13.4069 2.00000
7 -13.1556 2.00000
8 -11.6167 2.00000
9 -10.6224 2.00000
10 -10.2238 2.00000
11 -9.6096 2.00000
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13 -9.2282 2.00000
14 -8.8948 2.00000
15 -8.3694 2.00000
16 -8.3184 2.00000
17 -8.1720 2.00000
18 -7.5113 2.00000
19 -7.3501 2.00000
20 -7.0073 2.00000
21 -6.8040 2.00000
22 -6.4566 2.00000
23 -6.2410 2.00000
24 -5.8263 2.00000
25 -5.2489 2.00835
26 -0.0044 -0.00000
27 0.1164 -0.00000
28 0.4185 0.00000
29 0.6758 0.00000
30 0.9341 0.00000
31 1.0523 0.00000
32 1.2177 0.00000
33 1.3235 0.00000
34 1.4595 0.00000
35 1.6017 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8677 2.00000
2 -24.1409 2.00000
3 -23.6588 2.00000
4 -23.0423 2.00000
5 -14.7468 2.00000
6 -13.4052 2.00000
7 -13.1555 2.00000
8 -11.6184 2.00000
9 -10.6251 2.00000
10 -10.2249 2.00000
11 -9.6088 2.00000
12 -9.3091 2.00000
13 -9.2307 2.00000
14 -8.8957 2.00000
15 -8.3697 2.00000
16 -8.3177 2.00000
17 -8.1755 2.00000
18 -7.5135 2.00000
19 -7.3532 2.00000
20 -7.0099 2.00000
21 -6.8116 2.00000
22 -6.4581 2.00000
23 -6.2417 2.00000
24 -5.8194 2.00000
25 -5.2413 1.99160
26 0.0042 -0.00000
27 0.2850 0.00000
28 0.3492 0.00000
29 0.6188 0.00000
30 0.7907 0.00000
31 0.9396 0.00000
32 1.2308 0.00000
33 1.3560 0.00000
34 1.5595 0.00000
35 1.6296 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8672 2.00000
2 -24.1406 2.00000
3 -23.6584 2.00000
4 -23.0419 2.00000
5 -14.7459 2.00000
6 -13.4067 2.00000
7 -13.1554 2.00000
8 -11.6164 2.00000
9 -10.6212 2.00000
10 -10.2238 2.00000
11 -9.6093 2.00000
12 -9.3229 2.00000
13 -9.2288 2.00000
14 -8.8932 2.00000
15 -8.3688 2.00000
16 -8.3181 2.00000
17 -8.1722 2.00000
18 -7.5104 2.00000
19 -7.3496 2.00000
20 -7.0079 2.00000
21 -6.8038 2.00000
22 -6.4565 2.00000
23 -6.2394 2.00000
24 -5.8272 2.00000
25 -5.2489 2.00835
26 0.0313 -0.00000
27 0.2026 -0.00000
28 0.4583 0.00000
29 0.6446 0.00000
30 0.9301 0.00000
31 1.1324 0.00000
32 1.2095 0.00000
33 1.2849 0.00000
34 1.4114 0.00000
35 1.6092 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
13.657 -16.732 -0.051 -0.026 0.010 0.065 0.032 -0.012
-16.732 20.529 0.065 0.033 -0.012 -0.083 -0.041 0.016
-0.051 0.065 -10.237 0.010 -0.039 12.643 -0.013 0.052
-0.026 0.033 0.010 -10.229 0.059 -0.013 12.633 -0.078
0.010 -0.012 -0.039 0.059 -10.312 0.052 -0.078 12.744
0.065 -0.083 12.643 -0.013 0.052 -15.534 0.018 -0.070
0.032 -0.041 -0.013 12.633 -0.078 0.018 -15.520 0.105
-0.012 0.016 0.052 -0.078 12.744 -0.070 0.105 -15.669
total augmentation occupancy for first ion, spin component: 1
2.990 0.561 0.179 0.086 -0.035 0.073 0.035 -0.014
0.561 0.139 0.169 0.084 -0.032 0.034 0.016 -0.006
0.179 0.169 2.278 -0.027 0.074 0.292 -0.015 0.053
0.086 0.084 -0.027 2.280 -0.111 -0.015 0.284 -0.080
-0.035 -0.032 0.074 -0.111 2.422 0.053 -0.080 0.395
0.073 0.034 0.292 -0.015 0.053 0.042 -0.005 0.015
0.035 0.016 -0.015 0.284 -0.080 -0.005 0.041 -0.022
-0.014 -0.006 0.053 -0.080 0.395 0.015 -0.022 0.072
------------------------ 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 -20.36735 1333.82178 -173.95956 -83.94444 -96.11184 -704.25594
Hartree 740.15109 1720.39191 643.36036 -50.61814 -58.92110 -486.29383
E(xc) -204.32801 -203.37922 -204.50130 -0.02699 -0.34000 -0.68339
Local -1304.21423 -3601.63150 -1062.69076 130.19896 148.01400 1174.37275
n-local 13.54986 15.02628 16.28547 -1.98266 1.59972 1.97321
augment 7.95004 6.20550 7.92044 0.56515 0.19225 0.39685
Kinetic 757.71232 718.27180 763.57064 6.58682 5.29721 13.01119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0132313 -3.7603907 -2.4816437 0.7786980 -0.2697694 -1.4791533
in kB -3.2255535 -6.0248127 -3.9760333 1.2476123 -0.4322184 -2.3698659
external PRESSURE = -4.4087999 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.205E+03 0.733E+02 0.503E+02 -.226E+03 -.838E+02 -.397E+01 0.212E+02 0.107E+02 0.175E-03 -.686E-03 -.418E-03
-.850E+02 -.337E+02 0.146E+03 0.774E+02 0.339E+02 -.157E+03 0.769E+01 -.177E+00 0.104E+02 0.296E-04 0.126E-03 -.397E-03
0.548E+02 0.729E+02 -.184E+03 -.458E+02 -.801E+02 0.199E+03 -.902E+01 0.699E+01 -.154E+02 -.108E-03 -.120E-04 0.125E-03
0.862E+02 -.122E+03 -.130E+02 -.780E+02 0.111E+03 0.556E+01 -.827E+01 0.111E+02 0.731E+01 0.183E-03 0.126E-03 -.306E-03
0.119E+03 0.142E+03 -.135E+02 -.121E+03 -.145E+03 0.132E+02 0.203E+01 0.259E+01 0.147E+00 -.162E-03 -.375E-03 -.174E-03
-.177E+03 0.640E+02 0.446E+02 0.180E+03 -.641E+02 -.448E+02 -.331E+01 0.304E+00 0.148E+00 0.854E-04 0.316E-03 -.295E-03
0.107E+03 -.780E+02 -.148E+03 -.109E+03 0.786E+02 0.151E+03 0.271E+01 -.655E+00 -.330E+01 0.782E-04 0.568E-03 -.309E-03
-.605E+02 -.147E+03 0.595E+02 0.693E+02 0.153E+03 -.643E+02 -.870E+01 -.592E+01 0.433E+01 -.102E-03 -.243E-03 -.165E-04
0.105E+02 0.419E+02 -.297E+02 -.105E+02 -.445E+02 0.316E+02 0.211E-01 0.251E+01 -.198E+01 -.210E-04 -.903E-04 -.125E-04
0.461E+02 0.158E+02 0.265E+02 -.484E+02 -.157E+02 -.283E+02 0.243E+01 -.480E-01 0.193E+01 -.586E-04 -.377E-04 -.446E-04
-.326E+02 0.209E+02 0.399E+02 0.339E+02 -.220E+02 -.424E+02 -.135E+01 0.120E+01 0.258E+01 0.585E-04 -.546E-04 -.714E-04
-.466E+02 0.501E+01 -.276E+02 0.485E+02 -.483E+01 0.298E+02 -.202E+01 -.266E+00 -.227E+01 0.729E-04 -.159E-05 0.242E-05
0.523E+02 -.121E+02 -.137E+02 -.561E+02 0.125E+02 0.136E+02 0.331E+01 -.442E+00 0.886E-01 -.568E-04 0.879E-05 0.175E-04
-.653E+01 -.216E+02 -.498E+02 0.807E+01 0.229E+02 0.530E+02 -.132E+01 -.118E+01 -.286E+01 0.168E-04 0.542E-04 0.593E-04
0.119E+02 -.443E+02 0.225E+02 -.127E+02 0.461E+02 -.231E+02 0.882E+00 -.197E+01 0.705E+00 0.292E-04 0.508E-04 -.816E-05
-.131E+02 -.249E+02 0.450E+02 0.141E+02 0.256E+02 -.481E+02 -.481E+00 -.843E+00 0.291E+01 0.478E-04 0.366E-04 -.389E-04
-.388E+02 -.299E+02 -.213E+02 0.407E+02 0.310E+02 0.233E+02 -.198E+01 -.115E+01 -.209E+01 -.716E-05 0.454E-04 -.221E-04
0.384E+02 -.834E+02 0.272E+02 -.399E+02 0.879E+02 -.288E+02 0.131E+01 -.481E+01 0.222E+01 0.832E-04 -.329E-03 0.177E-03
-----------------------------------------------------------------------------------------------
0.201E+02 -.285E+02 -.155E+02 -.639E-13 -.995E-13 -.817E-13 -.201E+02 0.285E+02 0.155E+02 0.343E-03 -.497E-03 -.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68743 2.22055 4.82398 -0.012737 0.179838 0.191719
5.25630 4.75992 4.13189 0.054034 0.055885 0.091194
3.30862 3.62591 6.70614 0.017120 -0.214980 0.008856
3.47360 5.99770 5.54924 -0.093698 0.354513 -0.140066
3.31533 2.29400 5.72956 0.022037 -0.234718 -0.140063
5.89694 3.28152 4.42605 -0.020385 0.222372 -0.029139
2.87448 5.17941 6.87978 0.048926 0.035065 -0.222009
5.03573 6.41661 4.31520 0.120292 0.125108 -0.457854
3.29470 1.12306 6.64537 -0.039933 -0.023654 -0.068927
2.13237 2.32742 4.80655 0.124446 0.022245 0.154681
6.54189 2.71679 3.20304 -0.065426 0.101825 0.084456
6.88971 3.40434 5.54988 -0.160564 -0.085642 -0.112552
1.42583 5.37182 6.84245 -0.499191 0.001548 0.026897
3.45413 5.69664 8.12059 0.220161 0.119442 0.292517
3.93672 7.62386 4.24300 0.073165 -0.175965 0.122566
5.31297 6.80401 2.90769 0.466458 -0.083785 -0.226203
5.98884 6.95577 5.33035 -0.048583 -0.058470 -0.112587
3.27527 6.92586 5.09982 -0.206122 -0.340629 0.536515
-----------------------------------------------------------------------------------
total drift: 0.000790 -0.001168 -0.025685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0692067573 eV
energy without entropy= -89.0808217454 energy(sigma->0) = -89.07307842
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.960 0.006 4.206
2 1.233 2.970 0.004 4.207
3 1.236 2.980 0.005 4.220
4 1.247 2.955 0.007 4.209
5 0.673 0.951 0.300 1.923
6 0.669 0.946 0.302 1.917
7 0.680 0.974 0.302 1.956
8 0.659 0.895 0.234 1.787
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.155 0.001 0.000 0.156
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.150
16 0.153 0.001 0.000 0.154
17 0.150 0.001 0.000 0.151
18 0.126 0.005 0.000 0.132
--------------------------------------------------
tot 9.13 15.64 1.16 25.93
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 162.933
User time (sec): 162.045
System time (sec): 0.888
Elapsed time (sec): 163.126
Maximum memory used (kb): 890940.
Average memory used (kb): N/A
Minor page faults: 168657
Major page faults: 0
Voluntary context switches: 2960