./iterations/neb0_image02_iter7_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:46:42
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 0.468 0.240 0.475- 5 1.63 6 1.64
2 0.561 0.472 0.370- 6 1.67 8 1.70
3 0.332 0.375 0.660- 5 1.64 7 1.67
4 0.287 0.638 0.618- 18 1.04 7 1.59
5 0.329 0.245 0.560- 9 1.48 10 1.48 1 1.63 3 1.64
6 0.603 0.324 0.434- 11 1.49 12 1.49 1 1.64 2 1.67
7 0.271 0.517 0.721- 14 1.48 13 1.51 4 1.59 3 1.67
8 0.516 0.635 0.379- 16 1.49 17 1.51 15 1.56 2 1.70
9 0.320 0.124 0.645- 5 1.48
10 0.214 0.256 0.466- 5 1.48
11 0.673 0.245 0.329- 6 1.49
12 0.688 0.344 0.555- 6 1.49
13 0.123 0.493 0.736- 7 1.51
14 0.342 0.537 0.849- 7 1.48
15 0.383 0.710 0.346- 8 1.56
16 0.600 0.702 0.275- 8 1.49
17 0.567 0.686 0.512- 8 1.51
18 0.334 0.729 0.599- 4 1.04
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)
0.467987830 0.240040120 0.475101190
0.561380410 0.471963020 0.369900510
0.331845450 0.374929410 0.660123610
0.286767980 0.637792200 0.617865390
0.328622600 0.244700890 0.559730800
0.602722990 0.323650380 0.434228190
0.270591320 0.517463810 0.720956910
0.516026430 0.635433810 0.379311560
0.320390250 0.123844680 0.644841650
0.214254540 0.256444410 0.466304820
0.673138670 0.245434610 0.329232040
0.687766990 0.344031580 0.554819890
0.122842020 0.493343410 0.736432140
0.342496930 0.536632630 0.849192090
0.383261560 0.709921150 0.346404440
0.599662880 0.701619840 0.275028160
0.566705930 0.686207590 0.512291610
0.333621350 0.729064420 0.599292990
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)
0.46798783 0.24004012 0.47510119
0.56138041 0.47196302 0.36990051
0.33184545 0.37492941 0.66012361
0.28676798 0.63779220 0.61786539
0.32862260 0.24470089 0.55973080
0.60272299 0.32365038 0.43422819
0.27059132 0.51746381 0.72095691
0.51602643 0.63543381 0.37931156
0.32039025 0.12384468 0.64484165
0.21425454 0.25644441 0.46630482
0.67313867 0.24543461 0.32923204
0.68776699 0.34403158 0.55481989
0.12284202 0.49334341 0.73643214
0.34249693 0.53663263 0.84919209
0.38326156 0.70992115 0.34640444
0.59966288 0.70161984 0.27502816
0.56670593 0.68620759 0.51229161
0.33362135 0.72906442 0.59929299
position of ions in cartesian coordinates (Angst):
4.67987830 2.40040120 4.75101190
5.61380410 4.71963020 3.69900510
3.31845450 3.74929410 6.60123610
2.86767980 6.37792200 6.17865390
3.28622600 2.44700890 5.59730800
6.02722990 3.23650380 4.34228190
2.70591320 5.17463810 7.20956910
5.16026430 6.35433810 3.79311560
3.20390250 1.23844680 6.44841650
2.14254540 2.56444410 4.66304820
6.73138670 2.45434610 3.29232040
6.87766990 3.44031580 5.54819890
1.22842020 4.93343410 7.36432140
3.42496930 5.36632630 8.49192090
3.83261560 7.09921150 3.46404440
5.99662880 7.01619840 2.75028160
5.66705930 6.86207590 5.12291610
3.33621350 7.29064420 5.99292990
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1340
Maximum index for augmentation-charges 4067 (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) : 0.3643772E+03 (-0.1426447E+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 = 870.30677779
-Hartree energ DENC = -2670.18158708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60067470
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00480267
eigenvalues EBANDS = -268.07833581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.37715027 eV
energy without entropy = 364.37234760 energy(sigma->0) = 364.37554938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3609142E+03 (-0.3480014E+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 = 870.30677779
-Hartree energ DENC = -2670.18158708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60067470
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00295017
eigenvalues EBANDS = -628.99069684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46293673 eV
energy without entropy = 3.45998656 energy(sigma->0) = 3.46195334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9838531E+02 (-0.9804588E+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 = 870.30677779
-Hartree energ DENC = -2670.18158708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60067470
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03594164
eigenvalues EBANDS = -727.40900067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.92237563 eV
energy without entropy = -94.95831727 energy(sigma->0) = -94.93435618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4512479E+01 (-0.4489643E+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 = 870.30677779
-Hartree energ DENC = -2670.18158708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60067470
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03501974
eigenvalues EBANDS = -731.92055727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.43485413 eV
energy without entropy = -99.46987387 energy(sigma->0) = -99.44652738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9153131E-01 (-0.9147575E-01)
number of electron 50.0000051 magnetization
augmentation part 2.6804284 magnetization
Broyden mixing:
rms(total) = 0.22110E+01 rms(broyden)= 0.22099E+01
rms(prec ) = 0.27286E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2670.18158708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60067470
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03478166
eigenvalues EBANDS = -732.01185050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.52638544 eV
energy without entropy = -99.56116710 energy(sigma->0) = -99.53797933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8664765E+01 (-0.3122870E+01)
number of electron 50.0000040 magnetization
augmentation part 2.1093602 magnetization
Broyden mixing:
rms(total) = 0.11493E+01 rms(broyden)= 0.11489E+01
rms(prec ) = 0.12837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2773.20960286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.30891967
PAW double counting = 3079.40289831 -3017.81577212
entropy T*S EENTRO = 0.02356070
eigenvalues EBANDS = -625.51355347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86162079 eV
energy without entropy = -90.88518149 energy(sigma->0) = -90.86947436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8101342E+00 (-0.1789299E+00)
number of electron 50.0000039 magnetization
augmentation part 2.0262678 magnetization
Broyden mixing:
rms(total) = 0.48503E+00 rms(broyden)= 0.48497E+00
rms(prec ) = 0.59342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
1.1274 1.3857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2797.43141007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.25535858
PAW double counting = 4630.25812291 -4568.77883660
entropy T*S EENTRO = 0.02297607
eigenvalues EBANDS = -602.31962643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05148657 eV
energy without entropy = -90.07446264 energy(sigma->0) = -90.05914526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3883549E+00 (-0.6268687E-01)
number of electron 50.0000041 magnetization
augmentation part 2.0490812 magnetization
Broyden mixing:
rms(total) = 0.16729E+00 rms(broyden)= 0.16727E+00
rms(prec ) = 0.22925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
2.1648 1.0961 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2812.15303548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.47841371
PAW double counting = 5331.86732410 -5270.39057881
entropy T*S EENTRO = 0.02166906
eigenvalues EBANDS = -588.42885319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66313163 eV
energy without entropy = -89.68480069 energy(sigma->0) = -89.67035465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8521689E-01 (-0.1330557E-01)
number of electron 50.0000041 magnetization
augmentation part 2.0514807 magnetization
Broyden mixing:
rms(total) = 0.44487E-01 rms(broyden)= 0.44464E-01
rms(prec ) = 0.87624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
2.3746 1.0960 1.0960 1.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2827.81643411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47596388
PAW double counting = 5611.74138107 -5550.32161389
entropy T*S EENTRO = 0.02227066
eigenvalues EBANDS = -573.62141133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57791473 eV
energy without entropy = -89.60018539 energy(sigma->0) = -89.58533829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6680840E-02 (-0.4080004E-02)
number of electron 50.0000041 magnetization
augmentation part 2.0422614 magnetization
Broyden mixing:
rms(total) = 0.32320E-01 rms(broyden)= 0.32306E-01
rms(prec ) = 0.56654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
2.1473 2.1473 0.9169 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2835.82636134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82840086
PAW double counting = 5653.84869809 -5592.44433369
entropy T*S EENTRO = 0.02320940
eigenvalues EBANDS = -565.94277619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57123389 eV
energy without entropy = -89.59444329 energy(sigma->0) = -89.57897036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3793810E-02 (-0.8020208E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0455153 magnetization
Broyden mixing:
rms(total) = 0.11359E-01 rms(broyden)= 0.11351E-01
rms(prec ) = 0.33066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
2.5630 2.2587 0.9917 0.9917 1.1163 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2837.04524643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78996336
PAW double counting = 5602.24044707 -5540.80648563
entropy T*S EENTRO = 0.02257572
eigenvalues EBANDS = -564.71821078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57502770 eV
energy without entropy = -89.59760342 energy(sigma->0) = -89.58255294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2608485E-02 (-0.3769290E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0467133 magnetization
Broyden mixing:
rms(total) = 0.11412E-01 rms(broyden)= 0.11409E-01
rms(prec ) = 0.23473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
2.7118 2.7118 0.9587 1.1768 1.1768 1.0933 1.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2839.71150325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87109966
PAW double counting = 5598.79040689 -5537.34697195
entropy T*S EENTRO = 0.02269569
eigenvalues EBANDS = -562.14529221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57763619 eV
energy without entropy = -89.60033188 energy(sigma->0) = -89.58520142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.3864733E-02 (-0.2430310E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0458552 magnetization
Broyden mixing:
rms(total) = 0.78650E-02 rms(broyden)= 0.78614E-02
rms(prec ) = 0.14155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
3.4447 2.3478 2.2067 0.9356 1.0904 1.0904 0.9972 0.9972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2841.33508225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88395325
PAW double counting = 5586.40228420 -5524.95289233
entropy T*S EENTRO = 0.02331809
eigenvalues EBANDS = -560.54501087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58150092 eV
energy without entropy = -89.60481901 energy(sigma->0) = -89.58927362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2508626E-02 (-0.7672420E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0453332 magnetization
Broyden mixing:
rms(total) = 0.56504E-02 rms(broyden)= 0.56495E-02
rms(prec ) = 0.92860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6150
3.6640 2.5729 2.1357 1.1323 1.1323 0.9549 0.9549 0.9939 0.9939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2842.40028935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91510108
PAW double counting = 5596.38544952 -5534.93564742
entropy T*S EENTRO = 0.02322727
eigenvalues EBANDS = -559.51377961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58400955 eV
energy without entropy = -89.60723681 energy(sigma->0) = -89.59175197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2112159E-02 (-0.7609866E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0458695 magnetization
Broyden mixing:
rms(total) = 0.32296E-02 rms(broyden)= 0.32261E-02
rms(prec ) = 0.56871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
4.9582 2.5953 2.1678 1.2088 1.2088 0.9262 1.1503 1.1503 1.0343 1.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2842.62091002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90935208
PAW double counting = 5591.82458632 -5530.37425288
entropy T*S EENTRO = 0.02308183
eigenvalues EBANDS = -559.28990801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58612171 eV
energy without entropy = -89.60920353 energy(sigma->0) = -89.59381565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1168434E-02 (-0.1671507E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0456779 magnetization
Broyden mixing:
rms(total) = 0.24704E-02 rms(broyden)= 0.24697E-02
rms(prec ) = 0.39550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7493
5.3502 2.5742 2.5742 1.4264 0.9037 1.0691 1.0691 1.0921 1.0921 1.0459
1.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2842.83802015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91099343
PAW double counting = 5593.80573549 -5532.35579705
entropy T*S EENTRO = 0.02318228
eigenvalues EBANDS = -559.07531312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58729014 eV
energy without entropy = -89.61047242 energy(sigma->0) = -89.59501757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7658898E-03 (-0.1395848E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0453623 magnetization
Broyden mixing:
rms(total) = 0.13720E-02 rms(broyden)= 0.13710E-02
rms(prec ) = 0.22309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
6.3953 2.9954 2.3818 2.0656 1.0577 1.0577 1.1740 1.1740 1.0998 1.0998
0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2842.95529507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91268665
PAW double counting = 5595.77884774 -5534.32984268
entropy T*S EENTRO = 0.02319426
eigenvalues EBANDS = -558.95957591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58805603 eV
energy without entropy = -89.61125029 energy(sigma->0) = -89.59578745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4864376E-03 (-0.8329638E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0457538 magnetization
Broyden mixing:
rms(total) = 0.11888E-02 rms(broyden)= 0.11880E-02
rms(prec ) = 0.16476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
6.6304 3.5433 2.5530 2.0943 1.3228 1.1297 1.1297 0.9492 0.9492 1.0678
1.0678 1.0393 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2842.87002304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90551938
PAW double counting = 5594.12601614 -5532.67613509
entropy T*S EENTRO = 0.02318553
eigenvalues EBANDS = -559.03903438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58854247 eV
energy without entropy = -89.61172800 energy(sigma->0) = -89.59627098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.1844498E-03 (-0.2324357E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0456939 magnetization
Broyden mixing:
rms(total) = 0.48575E-03 rms(broyden)= 0.48529E-03
rms(prec ) = 0.71713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8890
6.9956 3.7723 2.4501 2.3720 1.6325 1.0780 1.0780 1.0578 1.0578 1.0971
1.0971 0.9172 0.9205 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2842.88318253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90593966
PAW double counting = 5594.90369989 -5533.45404876
entropy T*S EENTRO = 0.02320825
eigenvalues EBANDS = -559.02627241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58872692 eV
energy without entropy = -89.61193517 energy(sigma->0) = -89.59646300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.9466290E-04 (-0.1494088E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0456322 magnetization
Broyden mixing:
rms(total) = 0.44587E-03 rms(broyden)= 0.44571E-03
rms(prec ) = 0.58578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9717
7.5297 4.3273 2.7268 2.4606 1.9980 1.0384 1.0384 1.0441 1.0441 1.1724
1.1724 1.0680 1.0680 0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2842.86853864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90561521
PAW double counting = 5594.78756871 -5533.33786862
entropy T*S EENTRO = 0.02319733
eigenvalues EBANDS = -559.04072455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58882158 eV
energy without entropy = -89.61201891 energy(sigma->0) = -89.59655402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.4516235E-04 (-0.7332299E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0455990 magnetization
Broyden mixing:
rms(total) = 0.25698E-03 rms(broyden)= 0.25682E-03
rms(prec ) = 0.33112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9760
7.7108 4.4963 2.6545 2.6545 2.1189 1.7146 1.0695 1.0695 1.0434 1.0434
1.1184 1.1184 0.9782 0.9782 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2842.86886036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90596753
PAW double counting = 5594.79554258 -5533.34582674
entropy T*S EENTRO = 0.02318622
eigenvalues EBANDS = -559.04080494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58886674 eV
energy without entropy = -89.61205296 energy(sigma->0) = -89.59659548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1483277E-04 (-0.3617633E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0456438 magnetization
Broyden mixing:
rms(total) = 0.23842E-03 rms(broyden)= 0.23829E-03
rms(prec ) = 0.30206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9415
7.7761 4.7050 2.8416 2.4489 2.1177 1.5439 1.0682 1.0682 1.0608 1.0608
1.1998 1.1998 1.0581 1.0581 0.9581 0.9581 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2842.86288894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90559308
PAW double counting = 5594.46443006 -5533.01460023
entropy T*S EENTRO = 0.02318429
eigenvalues EBANDS = -559.04652882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58888158 eV
energy without entropy = -89.61206587 energy(sigma->0) = -89.59660967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2552370E-05 (-0.8546235E-07)
number of electron 50.0000041 magnetization
augmentation part 2.0456438 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.30677779
-Hartree energ DENC = -2842.86409681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90565302
PAW double counting = 5594.51005454 -5533.06026342
entropy T*S EENTRO = 0.02319087
eigenvalues EBANDS = -559.04535130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58888413 eV
energy without entropy = -89.61207499 energy(sigma->0) = -89.59661442
--------------------------------------------------------------------------------------------------------
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 -79.6828 2 -79.5429 3 -79.4459 4 -79.8732 5 -93.0704
6 -93.1294 7 -92.9857 8 -92.9902 9 -39.7399 10 -39.7325
11 -39.6508 12 -39.6160 13 -39.3422 14 -39.5809 15 -39.8297
16 -39.2605 17 -39.6759 18 -43.7003
E-fermi : -5.6732 XC(G=0): -2.6608 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1131 2.00000
2 -23.9280 2.00000
3 -23.3466 2.00000
4 -23.1331 2.00000
5 -14.0962 2.00000
6 -13.5026 2.00000
7 -12.7794 2.00000
8 -11.6021 2.00000
9 -10.5113 2.00000
10 -9.7761 2.00000
11 -9.3768 2.00000
12 -9.1894 2.00000
13 -8.8675 2.00000
14 -8.5115 2.00000
15 -8.4296 2.00000
16 -8.0446 2.00000
17 -7.6842 2.00000
18 -7.4309 2.00000
19 -7.1430 2.00000
20 -6.8748 2.00000
21 -6.8558 2.00000
22 -6.3238 2.00004
23 -6.1703 2.00247
24 -5.9968 2.04446
25 -5.8219 1.94836
26 -0.6302 -0.00000
27 -0.0051 0.00000
28 0.3916 0.00000
29 0.6110 0.00000
30 0.7285 0.00000
31 1.0859 0.00000
32 1.3395 0.00000
33 1.4091 0.00000
34 1.4907 0.00000
35 1.6925 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1134 2.00000
2 -23.9286 2.00000
3 -23.3471 2.00000
4 -23.1337 2.00000
5 -14.0965 2.00000
6 -13.5030 2.00000
7 -12.7797 2.00000
8 -11.6026 2.00000
9 -10.5108 2.00000
10 -9.7761 2.00000
11 -9.3791 2.00000
12 -9.1901 2.00000
13 -8.8672 2.00000
14 -8.5109 2.00000
15 -8.4298 2.00000
16 -8.0452 2.00000
17 -7.6857 2.00000
18 -7.4321 2.00000
19 -7.1445 2.00000
20 -6.8763 2.00000
21 -6.8574 2.00000
22 -6.3247 2.00004
23 -6.1711 2.00243
24 -5.9920 2.04667
25 -5.8278 1.96565
26 -0.6194 -0.00000
27 0.0528 0.00000
28 0.5194 0.00000
29 0.6564 0.00000
30 0.7390 0.00000
31 0.8606 0.00000
32 1.1862 0.00000
33 1.4042 0.00000
34 1.5570 0.00000
35 1.6286 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1135 2.00000
2 -23.9286 2.00000
3 -23.3470 2.00000
4 -23.1337 2.00000
5 -14.0951 2.00000
6 -13.5034 2.00000
7 -12.7821 2.00000
8 -11.6029 2.00000
9 -10.5072 2.00000
10 -9.7751 2.00000
11 -9.3769 2.00000
12 -9.1945 2.00000
13 -8.8666 2.00000
14 -8.5143 2.00000
15 -8.4321 2.00000
16 -8.0462 2.00000
17 -7.6866 2.00000
18 -7.4313 2.00000
19 -7.1453 2.00000
20 -6.8732 2.00000
21 -6.8505 2.00000
22 -6.3261 2.00004
23 -6.1719 2.00238
24 -5.9956 2.04499
25 -5.8175 1.93450
26 -0.5958 -0.00000
27 -0.0539 0.00000
28 0.3997 0.00000
29 0.6359 0.00000
30 0.7147 0.00000
31 1.0310 0.00000
32 1.1632 0.00000
33 1.4135 0.00000
34 1.4522 0.00000
35 1.6416 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1135 2.00000
2 -23.9286 2.00000
3 -23.3470 2.00000
4 -23.1336 2.00000
5 -14.0965 2.00000
6 -13.5027 2.00000
7 -12.7798 2.00000
8 -11.6029 2.00000
9 -10.5111 2.00000
10 -9.7768 2.00000
11 -9.3781 2.00000
12 -9.1895 2.00000
13 -8.8677 2.00000
14 -8.5118 2.00000
15 -8.4293 2.00000
16 -8.0454 2.00000
17 -7.6849 2.00000
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19 -7.1452 2.00000
20 -6.8739 2.00000
21 -6.8565 2.00000
22 -6.3252 2.00004
23 -6.1706 2.00245
24 -5.9973 2.04423
25 -5.8239 1.95454
26 -0.6227 -0.00000
27 0.0601 0.00000
28 0.4456 0.00000
29 0.5835 0.00000
30 0.7422 0.00000
31 1.0227 0.00000
32 1.1844 0.00000
33 1.4761 0.00000
34 1.4982 0.00000
35 1.5989 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1134 2.00000
2 -23.9286 2.00000
3 -23.3471 2.00000
4 -23.1336 2.00000
5 -14.0950 2.00000
6 -13.5035 2.00000
7 -12.7821 2.00000
8 -11.6029 2.00000
9 -10.5063 2.00000
10 -9.7748 2.00000
11 -9.3788 2.00000
12 -9.1949 2.00000
13 -8.8658 2.00000
14 -8.5132 2.00000
15 -8.4319 2.00000
16 -8.0462 2.00000
17 -7.6873 2.00000
18 -7.4314 2.00000
19 -7.1463 2.00000
20 -6.8738 2.00000
21 -6.8513 2.00000
22 -6.3262 2.00004
23 -6.1720 2.00238
24 -5.9899 2.04765
25 -5.8226 1.95053
26 -0.5926 -0.00000
27 -0.0147 0.00000
28 0.5706 0.00000
29 0.6161 0.00000
30 0.8265 0.00000
31 0.9082 0.00000
32 1.1265 0.00000
33 1.3021 0.00000
34 1.5185 0.00000
35 1.5636 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1134 2.00000
2 -23.9285 2.00000
3 -23.3470 2.00000
4 -23.1337 2.00000
5 -14.0951 2.00000
6 -13.5033 2.00000
7 -12.7821 2.00000
8 -11.6031 2.00000
9 -10.5067 2.00000
10 -9.7754 2.00000
11 -9.3777 2.00000
12 -9.1943 2.00000
13 -8.8662 2.00000
14 -8.5141 2.00000
15 -8.4314 2.00000
16 -8.0464 2.00000
17 -7.6866 2.00000
18 -7.4315 2.00000
19 -7.1468 2.00000
20 -6.8718 2.00000
21 -6.8503 2.00000
22 -6.3268 2.00004
23 -6.1715 2.00240
24 -5.9952 2.04520
25 -5.8183 1.93688
26 -0.5817 -0.00000
27 -0.0416 0.00000
28 0.4446 0.00000
29 0.6873 0.00000
30 0.8196 0.00000
31 0.9153 0.00000
32 1.0449 0.00000
33 1.2918 0.00000
34 1.5618 0.00000
35 1.7185 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1134 2.00000
2 -23.9285 2.00000
3 -23.3470 2.00000
4 -23.1337 2.00000
5 -14.0965 2.00000
6 -13.5028 2.00000
7 -12.7797 2.00000
8 -11.6028 2.00000
9 -10.5101 2.00000
10 -9.7764 2.00000
11 -9.3800 2.00000
12 -9.1900 2.00000
13 -8.8669 2.00000
14 -8.5106 2.00000
15 -8.4291 2.00000
16 -8.0454 2.00000
17 -7.6857 2.00000
18 -7.4322 2.00000
19 -7.1461 2.00000
20 -6.8745 2.00000
21 -6.8569 2.00000
22 -6.3253 2.00004
23 -6.1707 2.00245
24 -5.9917 2.04680
25 -5.8291 1.96921
26 -0.6133 -0.00000
27 0.0850 0.00000
28 0.5815 0.00000
29 0.6492 0.00000
30 0.8265 0.00000
31 0.9053 0.00000
32 1.2126 0.00000
33 1.2649 0.00000
34 1.4560 0.00000
35 1.5966 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1131 2.00000
2 -23.9281 2.00000
3 -23.3467 2.00000
4 -23.1332 2.00000
5 -14.0949 2.00000
6 -13.5032 2.00000
7 -12.7818 2.00000
8 -11.6027 2.00000
9 -10.5055 2.00000
10 -9.7748 2.00000
11 -9.3793 2.00000
12 -9.1943 2.00000
13 -8.8651 2.00000
14 -8.5126 2.00000
15 -8.4308 2.00000
16 -8.0461 2.00000
17 -7.6870 2.00000
18 -7.4311 2.00000
19 -7.1471 2.00000
20 -6.8718 2.00000
21 -6.8501 2.00000
22 -6.3264 2.00004
23 -6.1711 2.00243
24 -5.9891 2.04801
25 -5.8233 1.95262
26 -0.5798 -0.00000
27 -0.0052 0.00000
28 0.5795 0.00000
29 0.6049 0.00000
30 0.8787 0.00000
31 0.9899 0.00000
32 1.2155 0.00000
33 1.3446 0.00000
34 1.4747 0.00000
35 1.5819 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
13.678 -16.760 -0.041 -0.022 0.003 0.052 0.027 -0.004
-16.760 20.565 0.052 0.027 -0.004 -0.066 -0.035 0.005
-0.041 0.052 -10.243 0.011 -0.037 12.652 -0.015 0.049
-0.022 0.027 0.011 -10.245 0.060 -0.015 12.655 -0.080
0.003 -0.004 -0.037 0.060 -10.350 0.049 -0.080 12.794
0.052 -0.066 12.652 -0.015 0.049 -15.546 0.020 -0.066
0.027 -0.035 -0.015 12.655 -0.080 0.020 -15.550 0.108
-0.004 0.005 0.049 -0.080 12.794 -0.066 0.108 -15.737
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.147 0.076 -0.013 0.060 0.031 -0.005
0.582 0.143 0.133 0.069 -0.010 0.027 0.014 -0.002
0.147 0.133 2.271 -0.018 0.072 0.279 -0.014 0.050
0.076 0.069 -0.018 2.297 -0.124 -0.014 0.286 -0.082
-0.013 -0.010 0.072 -0.124 2.484 0.050 -0.083 0.424
0.060 0.027 0.279 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.286 -0.083 -0.004 0.041 -0.023
-0.005 -0.002 0.050 -0.082 0.424 0.014 -0.023 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 -46.70100 1040.66717 -123.66142 -75.20888 -49.10365 -596.76173
Hartree 717.29036 1439.66696 685.91446 -58.96091 -17.51865 -432.14071
E(xc) -203.70765 -202.65160 -203.87726 0.00837 -0.06120 -0.36370
Local -1257.45702 -3024.91621 -1156.24241 139.50416 61.35774 1016.04545
n-local 15.90207 15.61508 15.99003 -0.42672 -1.47661 0.48402
augment 7.84534 6.16138 8.34207 -0.24670 0.37966 0.46624
Kinetic 754.81736 708.02988 763.76330 -2.93254 6.41631 11.29262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4774829 -9.8942953 -2.2381724 1.7367833 -0.0063957 -0.9778126
in kB -7.1737217 -15.8524156 -3.5859492 2.7826348 -0.0102471 -1.5666291
external PRESSURE = -8.8706955 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
-----------------------------------------------------------------------------------------------
-.301E+02 0.179E+03 0.647E+02 0.315E+02 -.196E+03 -.735E+02 -.129E+01 0.166E+02 0.869E+01 0.135E-03 -.612E-03 0.119E-03
-.745E+02 -.483E+02 0.133E+03 0.775E+02 0.468E+02 -.147E+03 -.381E+01 0.209E+01 0.147E+02 0.453E-04 0.250E-03 0.529E-03
0.225E+02 0.504E+02 -.130E+03 -.106E+02 -.516E+02 0.139E+03 -.120E+02 0.150E+01 -.900E+01 0.103E-04 -.174E-03 0.231E-03
0.784E+02 -.154E+03 0.179E+02 -.930E+02 0.148E+03 -.357E+02 0.159E+02 0.870E+01 0.160E+02 -.800E-04 0.158E-03 0.115E-03
0.120E+03 0.133E+03 -.652E-01 -.123E+03 -.134E+03 0.137E+00 0.240E+01 0.193E+01 0.388E+00 -.375E-03 -.216E-04 0.461E-03
-.162E+03 0.618E+02 0.199E+02 0.166E+03 -.636E+02 -.189E+02 -.347E+01 0.252E+01 -.130E+01 0.629E-03 -.643E-03 0.280E-03
0.798E+02 -.263E+02 -.152E+03 -.817E+02 0.271E+02 0.155E+03 0.156E+01 -.238E+01 -.293E+01 0.122E-03 -.514E-04 -.185E-03
0.334E+01 -.122E+03 0.460E+02 0.153E+01 0.130E+03 -.465E+02 -.365E+01 -.770E+01 0.226E+00 -.776E-04 0.977E-03 0.753E-04
0.120E+02 0.425E+02 -.260E+02 -.122E+02 -.452E+02 0.279E+02 0.172E+00 0.258E+01 -.188E+01 -.313E-04 -.457E-04 0.223E-06
0.445E+02 0.121E+02 0.286E+02 -.471E+02 -.119E+02 -.308E+02 0.247E+01 -.275E+00 0.202E+01 -.348E-04 -.485E-04 0.498E-04
-.328E+02 0.275E+02 0.326E+02 0.343E+02 -.291E+02 -.349E+02 -.151E+01 0.169E+01 0.227E+01 0.559E-04 -.108E-03 0.230E-05
-.416E+02 0.251E+01 -.316E+02 0.434E+02 -.204E+01 0.341E+02 -.180E+01 -.430E+00 -.256E+01 0.625E-04 -.475E-04 0.282E-04
0.489E+02 0.179E+01 -.187E+02 -.516E+02 -.214E+01 0.191E+02 0.301E+01 0.508E+00 -.288E+00 -.192E-04 -.244E-04 0.537E-05
-.118E+02 -.104E+02 -.476E+02 0.133E+02 0.109E+02 0.504E+02 -.156E+01 -.362E+00 -.276E+01 0.947E-05 0.597E-05 0.170E-05
0.243E+02 -.263E+02 0.223E+02 -.263E+02 0.265E+02 -.226E+02 0.221E+01 -.147E+01 0.658E+00 0.707E-04 0.817E-04 0.263E-04
-.226E+02 -.271E+02 0.305E+02 0.245E+02 0.284E+02 -.327E+02 -.172E+01 -.139E+01 0.215E+01 -.144E-04 0.114E-03 0.244E-04
-.247E+02 -.284E+02 -.235E+02 0.254E+02 0.293E+02 0.260E+02 -.111E+01 -.986E+00 -.256E+01 -.298E-04 0.897E-04 -.335E-04
-.264E+02 -.858E+02 0.881E+01 0.279E+02 0.885E+02 -.921E+01 -.276E+01 -.564E+01 0.133E+01 -.501E-04 -.807E-04 0.377E-04
-----------------------------------------------------------------------------------------------
0.699E+01 -.175E+02 -.251E+02 0.746E-13 0.568E-13 -.551E-13 -.697E+01 0.175E+02 0.251E+02 0.429E-03 -.180E-03 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67988 2.40040 4.75101 0.114262 -0.253024 -0.166430
5.61380 4.71963 3.69901 -0.877223 0.645130 0.173224
3.31845 3.74929 6.60124 -0.114621 0.372062 0.023924
2.86768 6.37792 6.17865 1.200715 3.608658 -1.734799
3.28623 2.44701 5.59731 -0.024728 0.522677 0.460560
6.02723 3.23650 4.34228 -0.215066 0.767388 -0.278546
2.70591 5.17464 7.20957 -0.272604 -1.576664 0.604606
5.16026 6.35434 3.79312 1.221620 0.120628 -0.270555
3.20390 1.23845 6.44842 -0.018819 -0.187518 -0.015397
2.14255 2.56444 4.66305 -0.107159 -0.061258 -0.120213
6.73139 2.45435 3.29232 -0.030663 0.082245 0.004756
6.87767 3.44032 5.54820 -0.011232 0.034455 -0.008614
1.22842 4.93343 7.36432 0.255737 0.162166 0.082664
3.42497 5.36633 8.49192 0.000386 0.154550 0.097985
3.83262 7.09921 3.46404 0.250252 -1.244814 0.373104
5.99663 7.01620 2.75028 0.158992 -0.103602 -0.038887
5.66706 6.86208 5.12292 -0.323909 -0.108122 -0.117996
3.33621 7.29064 5.99293 -1.205941 -2.934955 0.930616
-----------------------------------------------------------------------------------
total drift: 0.014433 -0.016281 0.005902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5888841280 eV
energy without entropy= -89.6120749943 energy(sigma->0) = -89.59661442
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.005 4.223
2 1.232 2.943 0.004 4.179
3 1.234 2.969 0.004 4.207
4 1.228 2.962 0.006 4.197
5 0.672 0.964 0.313 1.949
6 0.670 0.943 0.297 1.910
7 0.669 0.960 0.322 1.952
8 0.675 0.930 0.180 1.785
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.142 0.001 0.000 0.142
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.129 0.004 0.000 0.133
--------------------------------------------------
tot 9.10 15.66 1.13 25.90
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.795
User time (sec): 161.903
System time (sec): 0.892
Elapsed time (sec): 162.973
Maximum memory used (kb): 891876.
Average memory used (kb): N/A
Minor page faults: 167116
Major page faults: 0
Voluntary context switches: 3178