./iterations/neb0_image05_iter12_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 21:01:09
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 0.228 0.483- 5 1.63 6 1.65
2 0.557 0.463 0.384- 6 1.67 8 1.71
3 0.332 0.368 0.669- 7 1.64 5 1.69
4 0.329 0.635 0.573- 7 1.73
5 0.332 0.230 0.571- 9 1.48 10 1.49 1 1.63 3 1.69
6 0.603 0.312 0.439- 11 1.49 12 1.49 1 1.65 2 1.67
7 0.280 0.522 0.695- 14 1.55 13 1.55 3 1.64 4 1.73
8 0.511 0.625 0.413- 17 1.49 16 1.50 2 1.71
9 0.331 0.114 0.663- 5 1.48
10 0.215 0.234 0.479- 5 1.49
11 0.667 0.237 0.327- 6 1.49
12 0.695 0.328 0.555- 6 1.49
13 0.127 0.510 0.708- 7 1.55
14 0.344 0.552 0.833- 7 1.55
15 0.354 0.788 0.390-
16 0.552 0.691 0.285- 8 1.50
17 0.588 0.679 0.529- 8 1.49
18 0.325 0.757 0.533-
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)
0.468915460 0.227859580 0.483231920
0.557251000 0.462870690 0.384028020
0.331567220 0.368037030 0.669358500
0.328968100 0.634844810 0.573193330
0.331525030 0.229918900 0.571230050
0.603192090 0.312372800 0.438768930
0.280477780 0.521603760 0.695334370
0.511136830 0.624957440 0.413201580
0.330545620 0.113640880 0.662894340
0.215010410 0.234147470 0.478809310
0.667115500 0.237419860 0.326984100
0.695296820 0.327996290 0.555443570
0.126628350 0.509712450 0.707637550
0.343834100 0.552424640 0.832966400
0.354402530 0.788337480 0.390332300
0.551611040 0.690849990 0.285246570
0.587845920 0.678839490 0.528997870
0.324762350 0.756684380 0.533399290
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)
0.46891546 0.22785958 0.48323192
0.55725100 0.46287069 0.38402802
0.33156722 0.36803703 0.66935850
0.32896810 0.63484481 0.57319333
0.33152503 0.22991890 0.57123005
0.60319209 0.31237280 0.43876893
0.28047778 0.52160376 0.69533437
0.51113683 0.62495744 0.41320158
0.33054562 0.11364088 0.66289434
0.21501041 0.23414747 0.47880931
0.66711550 0.23741986 0.32698410
0.69529682 0.32799629 0.55544357
0.12662835 0.50971245 0.70763755
0.34383410 0.55242464 0.83296640
0.35440253 0.78833748 0.39033230
0.55161104 0.69084999 0.28524657
0.58784592 0.67883949 0.52899787
0.32476235 0.75668438 0.53339929
position of ions in cartesian coordinates (Angst):
4.68915460 2.27859580 4.83231920
5.57251000 4.62870690 3.84028020
3.31567220 3.68037030 6.69358500
3.28968100 6.34844810 5.73193330
3.31525030 2.29918900 5.71230050
6.03192090 3.12372800 4.38768930
2.80477780 5.21603760 6.95334370
5.11136830 6.24957440 4.13201580
3.30545620 1.13640880 6.62894340
2.15010410 2.34147470 4.78809310
6.67115500 2.37419860 3.26984100
6.95296820 3.27996290 5.55443570
1.26628350 5.09712450 7.07637550
3.43834100 5.52424640 8.32966400
3.54402530 7.88337480 3.90332300
5.51611040 6.90849990 2.85246570
5.87845920 6.78839490 5.28997870
3.24762350 7.56684380 5.33399290
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4063 (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) : 0.3561432E+03 (-0.1420186E+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 = 899.67432531
-Hartree energ DENC = -2715.85792236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.91960203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01408307
eigenvalues EBANDS = -259.30357007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.14316983 eV
energy without entropy = 356.15725290 energy(sigma->0) = 356.14786419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3506404E+03 (-0.3390107E+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 = 899.67432531
-Hartree energ DENC = -2715.85792236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.91960203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00549564
eigenvalues EBANDS = -609.96352065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.50279797 eV
energy without entropy = 5.49730233 energy(sigma->0) = 5.50096609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9640938E+02 (-0.9583323E+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 = 899.67432531
-Hartree energ DENC = -2715.85792236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.91960203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01278409
eigenvalues EBANDS = -706.38019137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90658430 eV
energy without entropy = -90.91936840 energy(sigma->0) = -90.91084567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4832888E+01 (-0.4813417E+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 = 899.67432531
-Hartree energ DENC = -2715.85792236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.91960203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160217
eigenvalues EBANDS = -711.21189699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.73947185 eV
energy without entropy = -95.75107402 energy(sigma->0) = -95.74333924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1117955E+00 (-0.1117352E+00)
number of electron 50.0000022 magnetization
augmentation part 2.6273446 magnetization
Broyden mixing:
rms(total) = 0.21019E+01 rms(broyden)= 0.21009E+01
rms(prec ) = 0.26191E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2715.85792236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.91960203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160102
eigenvalues EBANDS = -711.32369136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.85126737 eV
energy without entropy = -95.86286839 energy(sigma->0) = -95.85513438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8071479E+01 (-0.3112439E+01)
number of electron 50.0000020 magnetization
augmentation part 2.0063048 magnetization
Broyden mixing:
rms(total) = 0.10929E+01 rms(broyden)= 0.10924E+01
rms(prec ) = 0.12218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2813.05767363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.30228393
PAW double counting = 2924.24375020 -2862.45133946
entropy T*S EENTRO = 0.01164020
eigenvalues EBANDS = -611.13792626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.77978851 eV
energy without entropy = -87.79142871 energy(sigma->0) = -87.78366858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6968908E+00 (-0.1680111E+00)
number of electron 50.0000019 magnetization
augmentation part 1.9585754 magnetization
Broyden mixing:
rms(total) = 0.47574E+00 rms(broyden)= 0.47568E+00
rms(prec ) = 0.57988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
1.0369 1.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2828.00659431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68391310
PAW double counting = 4158.05220055 -4096.21796689
entropy T*S EENTRO = 0.01164567
eigenvalues EBANDS = -596.91557237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.08289775 eV
energy without entropy = -87.09454342 energy(sigma->0) = -87.08677964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3399629E+00 (-0.6739626E-01)
number of electron 50.0000019 magnetization
augmentation part 1.9756584 magnetization
Broyden mixing:
rms(total) = 0.17005E+00 rms(broyden)= 0.17002E+00
rms(prec ) = 0.22767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
2.1211 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2842.91329825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.90182503
PAW double counting = 4807.70039885 -4745.85134320
entropy T*S EENTRO = 0.01164541
eigenvalues EBANDS = -582.90163914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.74293480 eV
energy without entropy = -86.75458021 energy(sigma->0) = -86.74681660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7259696E-01 (-0.1526484E-01)
number of electron 50.0000019 magnetization
augmentation part 1.9692313 magnetization
Broyden mixing:
rms(total) = 0.53411E-01 rms(broyden)= 0.53382E-01
rms(prec ) = 0.90170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
2.2437 0.9994 0.9994 1.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2857.92790625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82700924
PAW double counting = 5028.38600503 -4966.58823276
entropy T*S EENTRO = 0.01165105
eigenvalues EBANDS = -568.68834066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67033784 eV
energy without entropy = -86.68198889 energy(sigma->0) = -86.67422153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.7485595E-02 (-0.2357739E-02)
number of electron 50.0000019 magnetization
augmentation part 1.9690406 magnetization
Broyden mixing:
rms(total) = 0.26017E-01 rms(broyden)= 0.26007E-01
rms(prec ) = 0.55832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.3159 1.7405 1.0172 1.0172 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2862.73361405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03172652
PAW double counting = 5038.79582324 -4977.00021725
entropy T*S EENTRO = 0.01165468
eigenvalues EBANDS = -564.07770191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.66285225 eV
energy without entropy = -86.67450693 energy(sigma->0) = -86.66673714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3854897E-03 (-0.8000575E-03)
number of electron 50.0000019 magnetization
augmentation part 1.9675225 magnetization
Broyden mixing:
rms(total) = 0.17162E-01 rms(broyden)= 0.17158E-01
rms(prec ) = 0.39578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
2.4131 2.2354 0.9633 0.9633 1.0422 1.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2865.77468409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12678657
PAW double counting = 5027.20792882 -4965.40631576
entropy T*S EENTRO = 0.01165595
eigenvalues EBANDS = -561.13808573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.66323774 eV
energy without entropy = -86.67489369 energy(sigma->0) = -86.66712306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3214103E-02 (-0.4260073E-03)
number of electron 50.0000019 magnetization
augmentation part 1.9685060 magnetization
Broyden mixing:
rms(total) = 0.98164E-02 rms(broyden)= 0.98113E-02
rms(prec ) = 0.24267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.5847 2.5847 1.2418 1.0365 1.0365 1.0144 1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2868.35680911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18096762
PAW double counting = 5002.87042548 -4941.05432462
entropy T*S EENTRO = 0.01165568
eigenvalues EBANDS = -558.62784338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.66645184 eV
energy without entropy = -86.67810752 energy(sigma->0) = -86.67033707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.4158703E-02 (-0.1606232E-03)
number of electron 50.0000019 magnetization
augmentation part 1.9697721 magnetization
Broyden mixing:
rms(total) = 0.73145E-02 rms(broyden)= 0.73128E-02
rms(prec ) = 0.14378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
3.3850 2.5736 1.9514 0.9489 1.0204 1.0204 0.9976 0.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2870.26172652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20797543
PAW double counting = 4991.27091122 -4929.44427865
entropy T*S EENTRO = 0.01165584
eigenvalues EBANDS = -556.76462436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67061054 eV
energy without entropy = -86.68226638 energy(sigma->0) = -86.67449582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2619985E-02 (-0.8026343E-04)
number of electron 50.0000019 magnetization
augmentation part 1.9684852 magnetization
Broyden mixing:
rms(total) = 0.37932E-02 rms(broyden)= 0.37919E-02
rms(prec ) = 0.77290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
4.3283 2.5820 2.0278 1.4556 0.9685 0.9969 0.9969 1.0472 1.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2871.57071827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23615606
PAW double counting = 4996.25849096 -4934.43230162
entropy T*S EENTRO = 0.01165615
eigenvalues EBANDS = -555.48599031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67323053 eV
energy without entropy = -86.68488668 energy(sigma->0) = -86.67711591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.2464150E-02 (-0.7018314E-04)
number of electron 50.0000019 magnetization
augmentation part 1.9679817 magnetization
Broyden mixing:
rms(total) = 0.44264E-02 rms(broyden)= 0.44236E-02
rms(prec ) = 0.65353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7705
5.3104 2.7046 2.2552 1.5399 0.9827 0.9827 1.0352 1.0352 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2871.97476156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23362918
PAW double counting = 4996.46932197 -4934.64405737
entropy T*S EENTRO = 0.01165622
eigenvalues EBANDS = -555.08095963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67569468 eV
energy without entropy = -86.68735090 energy(sigma->0) = -86.67958008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.7999691E-03 (-0.2228048E-04)
number of electron 50.0000019 magnetization
augmentation part 1.9684338 magnetization
Broyden mixing:
rms(total) = 0.24711E-02 rms(broyden)= 0.24700E-02
rms(prec ) = 0.37167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7560
5.6872 2.6585 2.4465 1.5664 0.9153 1.0096 1.0096 0.9779 0.9779 1.0335
1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2872.06803298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23269537
PAW double counting = 4997.79752998 -4935.97174896
entropy T*S EENTRO = 0.01165633
eigenvalues EBANDS = -554.98807088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67649465 eV
energy without entropy = -86.68815098 energy(sigma->0) = -86.68038009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.6224814E-03 (-0.2156662E-04)
number of electron 50.0000019 magnetization
augmentation part 1.9680969 magnetization
Broyden mixing:
rms(total) = 0.20952E-02 rms(broyden)= 0.20934E-02
rms(prec ) = 0.30001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8035
6.3844 2.7663 2.4971 1.9236 0.9879 0.9879 1.0779 1.0779 1.0159 1.0159
0.9539 0.9539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2872.13878324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23381162
PAW double counting = 4998.33995340 -4936.51469850
entropy T*S EENTRO = 0.01165627
eigenvalues EBANDS = -554.91853319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67711713 eV
energy without entropy = -86.68877340 energy(sigma->0) = -86.68100255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.4903653E-03 (-0.1170697E-04)
number of electron 50.0000019 magnetization
augmentation part 1.9686956 magnetization
Broyden mixing:
rms(total) = 0.14890E-02 rms(broyden)= 0.14881E-02
rms(prec ) = 0.20142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8378
6.8796 3.2790 2.4606 2.0484 1.4754 0.9310 0.9310 1.0359 1.0359 0.9990
0.9990 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2872.01761410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22556773
PAW double counting = 4996.33895005 -4934.51209472
entropy T*S EENTRO = 0.01165608
eigenvalues EBANDS = -555.03354904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67760749 eV
energy without entropy = -86.68926357 energy(sigma->0) = -86.68149285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1567606E-03 (-0.1800134E-05)
number of electron 50.0000019 magnetization
augmentation part 1.9686301 magnetization
Broyden mixing:
rms(total) = 0.85210E-03 rms(broyden)= 0.85199E-03
rms(prec ) = 0.11513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
7.2410 3.5726 2.5178 2.3895 1.7065 1.0085 0.9599 0.9599 1.0319 1.0319
1.0559 1.0559 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2872.05394249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22696659
PAW double counting = 4996.71357645 -4934.88710835
entropy T*S EENTRO = 0.01165616
eigenvalues EBANDS = -554.99838912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67776425 eV
energy without entropy = -86.68942041 energy(sigma->0) = -86.68164964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.1478388E-03 (-0.6179385E-05)
number of electron 50.0000019 magnetization
augmentation part 1.9682942 magnetization
Broyden mixing:
rms(total) = 0.93916E-03 rms(broyden)= 0.93819E-03
rms(prec ) = 0.12074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
7.3370 4.0086 2.5366 2.5366 1.6951 0.9756 0.9756 1.0225 1.0225 1.0368
1.0368 1.1318 0.9640 0.9640 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2872.06555701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22798524
PAW double counting = 4997.27366183 -4935.44759192
entropy T*S EENTRO = 0.01165626
eigenvalues EBANDS = -554.98754300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67791209 eV
energy without entropy = -86.68956835 energy(sigma->0) = -86.68179751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1721064E-04 (-0.6274702E-06)
number of electron 50.0000019 magnetization
augmentation part 1.9683848 magnetization
Broyden mixing:
rms(total) = 0.53285E-03 rms(broyden)= 0.53282E-03
rms(prec ) = 0.68238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8635
7.5435 4.3238 2.6004 2.4164 1.8851 1.0509 1.0509 1.3322 1.0054 1.0054
0.9970 0.9970 0.9398 0.9398 0.9097 0.8195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2872.04245238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22675094
PAW double counting = 4996.98609461 -4935.15977292
entropy T*S EENTRO = 0.01165620
eigenvalues EBANDS = -555.00968226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67792930 eV
energy without entropy = -86.68958550 energy(sigma->0) = -86.68181470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1602713E-04 (-0.1234349E-05)
number of electron 50.0000019 magnetization
augmentation part 1.9685302 magnetization
Broyden mixing:
rms(total) = 0.31422E-03 rms(broyden)= 0.31353E-03
rms(prec ) = 0.40234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
7.6654 4.5201 2.7144 2.5004 1.7849 1.4944 1.0014 1.0014 0.9957 0.9957
1.0323 1.0323 0.9177 0.9177 0.8223 0.7806 0.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2872.03679720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22653250
PAW double counting = 4996.98729599 -4935.16091329
entropy T*S EENTRO = 0.01165617
eigenvalues EBANDS = -555.01519600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67794533 eV
energy without entropy = -86.68960150 energy(sigma->0) = -86.68183072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6092370E-05 (-0.1827286E-06)
number of electron 50.0000019 magnetization
augmentation part 1.9685302 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.67432531
-Hartree energ DENC = -2872.04352392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22690223
PAW double counting = 4997.00617296 -4935.17995409
entropy T*S EENTRO = 0.01165618
eigenvalues EBANDS = -555.00868130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67795142 eV
energy without entropy = -86.68960761 energy(sigma->0) = -86.68183682
--------------------------------------------------------------------------------------------------------
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 -79.8144 2 -80.0102 3 -79.6279 4 -79.4809 5 -93.2883
6 -93.3981 7 -93.1847 8 -94.0795 9 -39.8596 10 -39.8359
11 -39.9022 12 -39.8402 13 -39.3333 14 -39.2449 15 -38.3466
16 -40.0075 17 -40.0987 18 -41.3833
E-fermi : -4.7371 XC(G=0): -2.6812 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1970 2.00000
2 -23.6927 2.00000
3 -23.4203 2.00000
4 -22.5469 2.00000
5 -14.1522 2.00000
6 -13.2240 2.00000
7 -12.5314 2.00000
8 -11.0071 2.00000
9 -10.5709 2.00000
10 -9.7887 2.00000
11 -9.4536 2.00000
12 -9.1435 2.00000
13 -9.0444 2.00000
14 -8.6924 2.00000
15 -8.3732 2.00000
16 -8.1463 2.00000
17 -7.8844 2.00000
18 -7.4242 2.00000
19 -7.1424 2.00000
20 -6.9825 2.00000
21 -6.8886 2.00000
22 -6.3876 2.00000
23 -6.1998 2.00000
24 -5.6988 2.00000
25 -4.8981 1.98266
26 -2.1544 -0.00000
27 -0.1880 -0.00000
28 0.2086 -0.00000
29 0.4515 -0.00000
30 0.5075 -0.00000
31 0.5936 0.00000
32 1.1896 0.00000
33 1.3277 0.00000
34 1.4401 0.00000
35 1.6009 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1974 2.00000
2 -23.6933 2.00000
3 -23.4208 2.00000
4 -22.5473 2.00000
5 -14.1524 2.00000
6 -13.2242 2.00000
7 -12.5318 2.00000
8 -11.0075 2.00000
9 -10.5697 2.00000
10 -9.7896 2.00000
11 -9.4560 2.00000
12 -9.1438 2.00000
13 -9.0443 2.00000
14 -8.6916 2.00000
15 -8.3738 2.00000
16 -8.1471 2.00000
17 -7.8861 2.00000
18 -7.4255 2.00000
19 -7.1428 2.00000
20 -6.9835 2.00000
21 -6.8904 2.00000
22 -6.3864 2.00000
23 -6.2000 2.00000
24 -5.7028 2.00000
25 -4.8989 1.98452
26 -2.1517 -0.00000
27 -0.1640 -0.00000
28 0.3577 -0.00000
29 0.4387 -0.00000
30 0.5520 -0.00000
31 0.6206 0.00000
32 0.8709 0.00000
33 1.2775 0.00000
34 1.4150 0.00000
35 1.5444 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1975 2.00000
2 -23.6931 2.00000
3 -23.4208 2.00000
4 -22.5474 2.00000
5 -14.1516 2.00000
6 -13.2237 2.00000
7 -12.5349 2.00000
8 -11.0098 2.00000
9 -10.5669 2.00000
10 -9.7802 2.00000
11 -9.4549 2.00000
12 -9.1448 2.00000
13 -9.0490 2.00000
14 -8.7040 2.00000
15 -8.3734 2.00000
16 -8.1516 2.00000
17 -7.8841 2.00000
18 -7.4245 2.00000
19 -7.1269 2.00000
20 -6.9813 2.00000
21 -6.8903 2.00000
22 -6.3865 2.00000
23 -6.1960 2.00000
24 -5.7004 2.00000
25 -4.9136 2.01646
26 -2.1473 -0.00000
27 -0.2625 -0.00000
28 0.2219 -0.00000
29 0.4483 -0.00000
30 0.4794 -0.00000
31 0.9911 0.00000
32 1.0707 0.00000
33 1.1344 0.00000
34 1.4310 0.00000
35 1.4920 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1975 2.00000
2 -23.6932 2.00000
3 -23.4207 2.00000
4 -22.5474 2.00000
5 -14.1525 2.00000
6 -13.2241 2.00000
7 -12.5317 2.00000
8 -11.0077 2.00000
9 -10.5708 2.00000
10 -9.7889 2.00000
11 -9.4542 2.00000
12 -9.1452 2.00000
13 -9.0438 2.00000
14 -8.6931 2.00000
15 -8.3722 2.00000
16 -8.1489 2.00000
17 -7.8852 2.00000
18 -7.4260 2.00000
19 -7.1431 2.00000
20 -6.9814 2.00000
21 -6.8895 2.00000
22 -6.3881 2.00000
23 -6.2007 2.00000
24 -5.7010 2.00000
25 -4.8984 1.98344
26 -2.1549 -0.00000
27 -0.1782 -0.00000
28 0.3617 -0.00000
29 0.4205 -0.00000
30 0.5283 -0.00000
31 0.7203 0.00000
32 0.8286 0.00000
33 1.2600 0.00000
34 1.4483 0.00000
35 1.5473 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1974 2.00000
2 -23.6932 2.00000
3 -23.4207 2.00000
4 -22.5473 2.00000
5 -14.1516 2.00000
6 -13.2237 2.00000
7 -12.5351 2.00000
8 -11.0096 2.00000
9 -10.5656 2.00000
10 -9.7804 2.00000
11 -9.4569 2.00000
12 -9.1446 2.00000
13 -9.0484 2.00000
14 -8.7028 2.00000
15 -8.3734 2.00000
16 -8.1515 2.00000
17 -7.8852 2.00000
18 -7.4248 2.00000
19 -7.1265 2.00000
20 -6.9818 2.00000
21 -6.8911 2.00000
22 -6.3844 2.00000
23 -6.1958 2.00000
24 -5.7036 2.00000
25 -4.9138 2.01687
26 -2.1450 -0.00000
27 -0.2428 -0.00000
28 0.3744 -0.00000
29 0.4257 -0.00000
30 0.6406 0.00000
31 0.8554 0.00000
32 0.9347 0.00000
33 1.1541 0.00000
34 1.2934 0.00000
35 1.4568 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1974 2.00000
2 -23.6932 2.00000
3 -23.4208 2.00000
4 -22.5474 2.00000
5 -14.1516 2.00000
6 -13.2235 2.00000
7 -12.5351 2.00000
8 -11.0098 2.00000
9 -10.5667 2.00000
10 -9.7799 2.00000
11 -9.4551 2.00000
12 -9.1459 2.00000
13 -9.0478 2.00000
14 -8.7044 2.00000
15 -8.3716 2.00000
16 -8.1535 2.00000
17 -7.8840 2.00000
18 -7.4255 2.00000
19 -7.1269 2.00000
20 -6.9795 2.00000
21 -6.8903 2.00000
22 -6.3863 2.00000
23 -6.1960 2.00000
24 -5.7019 2.00000
25 -4.9132 2.01577
26 -2.1478 -0.00000
27 -0.2654 -0.00000
28 0.3265 -0.00000
29 0.5119 -0.00000
30 0.5524 -0.00000
31 0.9070 0.00000
32 0.9283 0.00000
33 1.1928 0.00000
34 1.3365 0.00000
35 1.3809 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1974 2.00000
2 -23.6932 2.00000
3 -23.4208 2.00000
4 -22.5474 2.00000
5 -14.1525 2.00000
6 -13.2241 2.00000
7 -12.5320 2.00000
8 -11.0074 2.00000
9 -10.5694 2.00000
10 -9.7893 2.00000
11 -9.4561 2.00000
12 -9.1449 2.00000
13 -9.0433 2.00000
14 -8.6919 2.00000
15 -8.3721 2.00000
16 -8.1490 2.00000
17 -7.8860 2.00000
18 -7.4266 2.00000
19 -7.1425 2.00000
20 -6.9817 2.00000
21 -6.8904 2.00000
22 -6.3858 2.00000
23 -6.2001 2.00000
24 -5.7045 2.00000
25 -4.8988 1.98442
26 -2.1520 -0.00000
27 -0.1592 -0.00000
28 0.4278 -0.00000
29 0.4696 -0.00000
30 0.5235 -0.00000
31 0.7542 0.00000
32 1.0803 0.00000
33 1.1812 0.00000
34 1.2205 0.00000
35 1.3766 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1970 2.00000
2 -23.6929 2.00000
3 -23.4204 2.00000
4 -22.5470 2.00000
5 -14.1515 2.00000
6 -13.2233 2.00000
7 -12.5349 2.00000
8 -11.0093 2.00000
9 -10.5652 2.00000
10 -9.7800 2.00000
11 -9.4567 2.00000
12 -9.1453 2.00000
13 -9.0469 2.00000
14 -8.7027 2.00000
15 -8.3714 2.00000
16 -8.1533 2.00000
17 -7.8847 2.00000
18 -7.4255 2.00000
19 -7.1258 2.00000
20 -6.9795 2.00000
21 -6.8904 2.00000
22 -6.3833 2.00000
23 -6.1951 2.00000
24 -5.7047 2.00000
25 -4.9133 2.01586
26 -2.1453 -0.00000
27 -0.2417 -0.00000
28 0.4235 -0.00000
29 0.5052 -0.00000
30 0.5828 -0.00000
31 0.9206 0.00000
32 1.1153 0.00000
33 1.2020 0.00000
34 1.2288 0.00000
35 1.4371 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
13.700 -16.788 -0.040 -0.023 0.004 0.051 0.028 -0.005
-16.788 20.601 0.051 0.029 -0.004 -0.065 -0.036 0.006
-0.040 0.051 -10.271 0.012 -0.037 12.692 -0.016 0.050
-0.023 0.029 0.012 -10.277 0.063 -0.016 12.699 -0.084
0.004 -0.004 -0.037 0.063 -10.374 0.050 -0.084 12.829
0.051 -0.065 12.692 -0.016 0.050 -15.602 0.021 -0.067
0.028 -0.036 -0.016 12.699 -0.084 0.021 -15.612 0.113
-0.005 0.006 0.050 -0.084 12.829 -0.067 0.113 -15.786
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.142 0.078 -0.016 0.058 0.031 -0.006
0.577 0.141 0.131 0.072 -0.010 0.026 0.014 -0.002
0.142 0.131 2.265 -0.024 0.071 0.277 -0.017 0.051
0.078 0.072 -0.024 2.297 -0.125 -0.016 0.288 -0.086
-0.016 -0.010 0.071 -0.125 2.469 0.051 -0.086 0.417
0.058 0.026 0.277 -0.016 0.051 0.038 -0.005 0.015
0.031 0.014 -0.017 0.288 -0.086 -0.005 0.042 -0.024
-0.006 -0.002 0.051 -0.086 0.417 0.015 -0.024 0.078
------------------------ 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 -63.51206 1173.87905 -210.69475 -96.32412 -73.63612 -640.03996
Hartree 693.63510 1577.53500 600.88960 -59.54605 -44.24026 -445.20855
E(xc) -201.58347 -200.57048 -201.72791 -0.19867 -0.22860 -0.59583
Local -1212.25438 -3299.33944 -983.41536 151.42986 115.48546 1068.61205
n-local 13.82598 17.45566 18.86388 -0.35313 -0.19416 1.08495
augment 7.59625 5.50612 7.40028 0.48585 0.10700 0.63460
Kinetic 746.81380 703.10031 752.08082 7.10269 3.69337 16.62904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9457191 -14.9007275 -9.0703905 2.5964256 0.9866769 1.1163052
in kB -12.7304510 -23.8736078 -14.5323741 4.1599343 1.5808314 1.7885188
external PRESSURE = -17.0454776 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.178E+03 0.624E+02 0.324E+02 -.195E+03 -.717E+02 -.111E+01 0.165E+02 0.906E+01 -.950E-04 0.340E-03 0.710E-03
-.816E+02 -.468E+02 0.144E+03 0.831E+02 0.476E+02 -.161E+03 -.251E+01 0.472E+00 0.176E+02 -.376E-04 0.389E-03 0.687E-03
0.393E+02 0.549E+02 -.153E+03 -.294E+02 -.616E+02 0.167E+03 -.970E+01 0.584E+01 -.149E+02 0.476E-05 -.164E-03 -.317E-03
0.650E+02 -.131E+03 -.130E+01 -.596E+02 0.134E+03 -.132E+02 -.505E+01 -.247E+01 0.142E+02 0.343E-03 0.782E-04 -.508E-04
0.119E+03 0.129E+03 -.164E+02 -.121E+03 -.132E+03 0.159E+02 0.211E+01 0.370E+01 0.126E+01 -.957E-03 -.326E-03 0.588E-03
-.165E+03 0.659E+02 0.291E+02 0.168E+03 -.677E+02 -.282E+02 -.360E+01 0.199E+01 -.781E+00 0.904E-03 0.471E-03 -.596E-04
0.948E+02 -.708E+02 -.123E+03 -.970E+02 0.696E+02 0.128E+03 0.191E+01 0.213E+01 -.419E+01 0.650E-04 0.546E-03 -.184E-03
-.721E+01 -.123E+03 0.477E+02 0.201E+02 0.129E+03 -.497E+02 -.128E+02 -.524E+01 0.216E+01 -.639E-04 0.274E-03 0.167E-03
0.995E+01 0.404E+02 -.294E+02 -.999E+01 -.430E+02 0.315E+02 0.669E-02 0.254E+01 -.202E+01 -.732E-04 -.870E-04 0.112E-04
0.448E+02 0.138E+02 0.266E+02 -.473E+02 -.138E+02 -.286E+02 0.249E+01 -.903E-01 0.199E+01 -.374E-04 -.574E-04 0.839E-04
-.314E+02 0.263E+02 0.353E+02 0.327E+02 -.278E+02 -.377E+02 -.136E+01 0.164E+01 0.240E+01 0.631E-04 -.668E-04 -.380E-04
-.432E+02 0.426E+01 -.298E+02 0.451E+02 -.392E+01 0.321E+02 -.194E+01 -.318E+00 -.246E+01 0.382E-04 0.313E-04 0.700E-04
0.478E+02 -.432E+01 -.154E+02 -.498E+02 0.443E+01 0.154E+02 0.279E+01 0.284E+00 -.256E+00 -.717E-04 0.860E-05 0.473E-04
-.747E+01 -.150E+02 -.470E+02 0.828E+01 0.156E+02 0.487E+02 -.117E+01 -.492E+00 -.255E+01 0.202E-04 0.842E-04 0.227E-04
0.114E+02 -.242E+02 0.244E+02 -.112E+02 0.239E+02 -.238E+02 0.272E+00 -.484E+00 0.666E+00 0.745E-04 0.136E-04 0.241E-04
-.141E+02 -.271E+02 0.374E+02 0.148E+02 0.282E+02 -.401E+02 -.819E+00 -.146E+01 0.264E+01 0.204E-04 0.640E-04 0.169E-04
-.338E+02 -.280E+02 -.227E+02 0.354E+02 0.291E+02 0.251E+02 -.160E+01 -.118E+01 -.248E+01 -.517E-04 0.199E-04 -.802E-05
0.145E+02 -.645E+02 0.880E+01 -.144E+02 0.636E+02 -.969E+01 0.152E+00 -.201E+01 0.358E+00 0.458E-04 -.125E-03 0.142E-03
-----------------------------------------------------------------------------------------------
0.319E+02 -.214E+02 -.227E+02 0.355E-13 0.853E-13 0.391E-13 -.319E+02 0.214E+02 0.227E+02 0.191E-03 0.149E-02 0.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68915 2.27860 4.83232 0.388970 -0.017726 -0.179121
5.57251 4.62871 3.84028 -0.949263 1.323368 0.478217
3.31567 3.68037 6.69359 0.202205 -0.817417 -1.088906
3.28968 6.34845 5.73193 0.275307 0.513078 -0.276477
3.31525 2.29919 5.71230 -0.067237 1.092037 0.741731
6.03192 3.12373 4.38769 -0.432218 0.168822 0.076104
2.80478 5.21604 6.95334 -0.365512 0.889274 0.533846
5.11137 6.24957 4.13202 0.093071 0.437963 0.150670
3.30546 1.13641 6.62894 -0.033088 -0.065707 -0.004395
2.15010 2.34147 4.78809 -0.016419 -0.032033 0.028284
6.67116 2.37420 3.26984 -0.054068 0.169248 0.037775
6.95297 3.27996 5.55444 -0.068993 0.022991 -0.079599
1.26628 5.09712 7.07638 0.782708 0.389332 -0.200250
3.43834 5.52425 8.32966 -0.361258 0.136568 -0.814771
3.54403 7.88337 3.90332 0.527825 -0.876086 1.235186
5.51611 6.90850 2.85247 -0.134429 -0.317352 -0.017328
5.87846 6.78839 5.28998 -0.067616 -0.118023 -0.089404
3.24762 7.56684 5.33399 0.280015 -2.898336 -0.531562
-----------------------------------------------------------------------------------
total drift: 0.009449 0.013756 -0.006929
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.6779514233 eV
energy without entropy= -86.6896076063 energy(sigma->0) = -86.68183682
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.238 2.930 0.004 4.172
3 1.237 2.953 0.005 4.195
4 1.262 2.815 0.004 4.081
5 0.673 0.941 0.289 1.903
6 0.671 0.939 0.291 1.902
7 0.667 0.897 0.263 1.827
8 0.684 0.807 0.166 1.658
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.145 0.001 0.000 0.146
14 0.145 0.001 0.000 0.146
15 0.118 0.000 0.000 0.118
16 0.148 0.001 0.000 0.148
17 0.149 0.001 0.000 0.149
18 0.092 0.002 0.000 0.094
--------------------------------------------------
tot 9.07 15.27 1.03 25.36
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.840
User time (sec): 163.525
System time (sec): 1.316
Elapsed time (sec): 164.998
Maximum memory used (kb): 889672.
Average memory used (kb): N/A
Minor page faults: 178818
Major page faults: 0
Voluntary context switches: 3157