./iterations/neb0_image05_iter17_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 21:15:16
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 0.470 0.227 0.483- 6 1.64 5 1.66
2 0.552 0.467 0.387- 6 1.69 8 1.70
3 0.332 0.367 0.667- 5 1.63 7 1.69
4 0.333 0.639 0.569- 18 1.11 7 1.75
5 0.331 0.233 0.574- 9 1.50 10 1.51 3 1.63 1 1.66
6 0.602 0.314 0.439- 11 1.50 12 1.50 1 1.64 2 1.69
7 0.281 0.526 0.693- 14 1.53 13 1.54 3 1.69 4 1.75
8 0.509 0.629 0.415- 16 1.49 17 1.50 2 1.70
9 0.331 0.112 0.663- 5 1.50
10 0.215 0.233 0.479- 5 1.51
11 0.667 0.238 0.327- 6 1.50
12 0.695 0.328 0.555- 6 1.50
13 0.128 0.512 0.707- 7 1.54
14 0.342 0.554 0.831- 7 1.53
15 0.356 0.785 0.402-
16 0.549 0.689 0.285- 8 1.49
17 0.589 0.679 0.531- 8 1.50
18 0.327 0.741 0.525- 4 1.11
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)
0.469604830 0.226668560 0.482664600
0.552009470 0.467279600 0.387085670
0.332251610 0.366776610 0.666665270
0.332898570 0.638796760 0.569121760
0.331471430 0.233111650 0.573998860
0.601743910 0.314040640 0.438655440
0.281264950 0.526243400 0.692913990
0.509360850 0.629218510 0.414884450
0.330678300 0.112312770 0.663314940
0.214582510 0.233426080 0.478666350
0.666925640 0.237982670 0.326830030
0.695382870 0.327930070 0.555351550
0.128413910 0.511717160 0.707090790
0.342415550 0.553511880 0.830980440
0.355895020 0.785275660 0.401587940
0.549115200 0.688914120 0.284632070
0.589125270 0.678696640 0.531422340
0.326946240 0.740615170 0.525191510
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)
0.46960483 0.22666856 0.48266460
0.55200947 0.46727960 0.38708567
0.33225161 0.36677661 0.66666527
0.33289857 0.63879676 0.56912176
0.33147143 0.23311165 0.57399886
0.60174391 0.31404064 0.43865544
0.28126495 0.52624340 0.69291399
0.50936085 0.62921851 0.41488445
0.33067830 0.11231277 0.66331494
0.21458251 0.23342608 0.47866635
0.66692564 0.23798267 0.32683003
0.69538287 0.32793007 0.55535155
0.12841391 0.51171716 0.70709079
0.34241555 0.55351188 0.83098044
0.35589502 0.78527566 0.40158794
0.54911520 0.68891412 0.28463207
0.58912527 0.67869664 0.53142234
0.32694624 0.74061517 0.52519151
position of ions in cartesian coordinates (Angst):
4.69604830 2.26668560 4.82664600
5.52009470 4.67279600 3.87085670
3.32251610 3.66776610 6.66665270
3.32898570 6.38796760 5.69121760
3.31471430 2.33111650 5.73998860
6.01743910 3.14040640 4.38655440
2.81264950 5.26243400 6.92913990
5.09360850 6.29218510 4.14884450
3.30678300 1.12312770 6.63314940
2.14582510 2.33426080 4.78666350
6.66925640 2.37982670 3.26830030
6.95382870 3.27930070 5.55351550
1.28413910 5.11717160 7.07090790
3.42415550 5.53511880 8.30980440
3.55895020 7.85275660 4.01587940
5.49115200 6.88914120 2.84632070
5.89125270 6.78696640 5.31422340
3.26946240 7.40615170 5.25191510
--------------------------------------------------------------------------------------------------------
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 1349
Maximum index for augmentation-charges 4061 (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) : 0.3579904E+03 (-0.1422230E+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 = 924.11344936
-Hartree energ DENC = -2737.05617884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.23085487
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00713894
eigenvalues EBANDS = -261.01537928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.99042516 eV
energy without entropy = 357.99756411 energy(sigma->0) = 357.99280481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3531257E+03 (-0.3412820E+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 = 924.11344936
-Hartree energ DENC = -2737.05617884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.23085487
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00890152
eigenvalues EBANDS = -614.15707106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.86477384 eV
energy without entropy = 4.85587232 energy(sigma->0) = 4.86180666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9636033E+02 (-0.9581613E+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 = 924.11344936
-Hartree energ DENC = -2737.05617884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.23085487
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01206820
eigenvalues EBANDS = -710.52056990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49555832 eV
energy without entropy = -91.50762651 energy(sigma->0) = -91.49958105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4937313E+01 (-0.4917582E+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 = 924.11344936
-Hartree energ DENC = -2737.05617884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.23085487
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160086
eigenvalues EBANDS = -715.45741593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.43287169 eV
energy without entropy = -96.44447255 energy(sigma->0) = -96.43673864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1091065E+00 (-0.1090464E+00)
number of electron 50.0000014 magnetization
augmentation part 2.6404729 magnetization
Broyden mixing:
rms(total) = 0.20895E+01 rms(broyden)= 0.20885E+01
rms(prec ) = 0.26036E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2737.05617884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.23085487
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160005
eigenvalues EBANDS = -715.56652160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54197817 eV
energy without entropy = -96.55357822 energy(sigma->0) = -96.54584485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8043867E+01 (-0.3063108E+01)
number of electron 50.0000010 magnetization
augmentation part 2.0329323 magnetization
Broyden mixing:
rms(total) = 0.10786E+01 rms(broyden)= 0.10781E+01
rms(prec ) = 0.12065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
1.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2833.58065803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.62111851
PAW double counting = 2910.48049901 -2848.68848323
entropy T*S EENTRO = 0.01163739
eigenvalues EBANDS = -616.09082553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49811133 eV
energy without entropy = -88.50974872 energy(sigma->0) = -88.50199046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6863739E+00 (-0.1552660E+00)
number of electron 50.0000011 magnetization
augmentation part 1.9734600 magnetization
Broyden mixing:
rms(total) = 0.46789E+00 rms(broyden)= 0.46784E+00
rms(prec ) = 0.57149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
1.0675 1.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2850.12104499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10851704
PAW double counting = 4149.46347410 -4087.64977984
entropy T*S EENTRO = 0.01163802
eigenvalues EBANDS = -600.37314232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.81173743 eV
energy without entropy = -87.82337545 energy(sigma->0) = -87.81561677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3327812E+00 (-0.6630267E-01)
number of electron 50.0000012 magnetization
augmentation part 1.9947755 magnetization
Broyden mixing:
rms(total) = 0.16903E+00 rms(broyden)= 0.16901E+00
rms(prec ) = 0.22693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
2.1324 1.0863 1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2864.40224470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.29964743
PAW double counting = 4767.50976276 -4705.67505141
entropy T*S EENTRO = 0.01163734
eigenvalues EBANDS = -586.97130825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.47895628 eV
energy without entropy = -87.49059362 energy(sigma->0) = -87.48283539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7508110E-01 (-0.1468719E-01)
number of electron 50.0000011 magnetization
augmentation part 1.9857236 magnetization
Broyden mixing:
rms(total) = 0.50880E-01 rms(broyden)= 0.50851E-01
rms(prec ) = 0.88285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
2.2655 0.9942 0.9942 1.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2879.87157807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25049188
PAW double counting = 4978.89960338 -4917.12550643
entropy T*S EENTRO = 0.01164338
eigenvalues EBANDS = -572.31712987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.40387518 eV
energy without entropy = -87.41551856 energy(sigma->0) = -87.40775630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7526364E-02 (-0.1786170E-02)
number of electron 50.0000011 magnetization
augmentation part 1.9842543 magnetization
Broyden mixing:
rms(total) = 0.28721E-01 rms(broyden)= 0.28716E-01
rms(prec ) = 0.58542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
2.1747 2.0440 1.0544 1.0544 0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2884.45937703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44695146
PAW double counting = 4991.11292764 -4929.33724071
entropy T*S EENTRO = 0.01164603
eigenvalues EBANDS = -567.91985675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39634881 eV
energy without entropy = -87.40799484 energy(sigma->0) = -87.40023082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.1253776E-02 (-0.1622548E-02)
number of electron 50.0000011 magnetization
augmentation part 1.9876302 magnetization
Broyden mixing:
rms(total) = 0.18204E-01 rms(broyden)= 0.18191E-01
rms(prec ) = 0.38606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
2.4556 2.0666 1.0221 1.0221 0.9645 0.9645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2888.04324846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.53839605
PAW double counting = 4961.56262319 -4899.77058076
entropy T*S EENTRO = 0.01164763
eigenvalues EBANDS = -564.44504080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39760259 eV
energy without entropy = -87.40925023 energy(sigma->0) = -87.40148514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1788108E-02 (-0.3109468E-03)
number of electron 50.0000011 magnetization
augmentation part 1.9848463 magnetization
Broyden mixing:
rms(total) = 0.10299E-01 rms(broyden)= 0.10296E-01
rms(prec ) = 0.25984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.6027 2.6027 0.9791 1.1826 1.1826 1.0324 1.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2890.19120997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.60346056
PAW double counting = 4960.29585908 -4898.50204919
entropy T*S EENTRO = 0.01164764
eigenvalues EBANDS = -562.36569937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.39939070 eV
energy without entropy = -87.41103834 energy(sigma->0) = -87.40327324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4445566E-02 (-0.3816280E-03)
number of electron 50.0000011 magnetization
augmentation part 1.9878938 magnetization
Broyden mixing:
rms(total) = 0.10711E-01 rms(broyden)= 0.10706E-01
rms(prec ) = 0.17406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
3.2442 2.5852 1.8256 0.9147 1.0504 1.0504 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2892.11625075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.61484030
PAW double counting = 4940.36035527 -4878.54930847
entropy T*S EENTRO = 0.01164697
eigenvalues EBANDS = -560.47372014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.40383626 eV
energy without entropy = -87.41548323 energy(sigma->0) = -87.40771859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2654373E-02 (-0.1436743E-03)
number of electron 50.0000011 magnetization
augmentation part 1.9846800 magnetization
Broyden mixing:
rms(total) = 0.50552E-02 rms(broyden)= 0.50513E-02
rms(prec ) = 0.91276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
4.1103 2.6828 2.0032 1.0686 1.0686 1.1106 0.9228 1.0242 1.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2893.50917874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.65144312
PAW double counting = 4948.01860524 -4886.21203678
entropy T*S EENTRO = 0.01164785
eigenvalues EBANDS = -559.11557188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.40649064 eV
energy without entropy = -87.41813849 energy(sigma->0) = -87.41037326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.2305943E-02 (-0.1054307E-03)
number of electron 50.0000011 magnetization
augmentation part 1.9852109 magnetization
Broyden mixing:
rms(total) = 0.57735E-02 rms(broyden)= 0.57705E-02
rms(prec ) = 0.79951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
4.8229 2.6681 2.3511 0.9924 0.9924 1.1798 1.1798 0.9824 0.9515 0.9515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2893.91303605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64741796
PAW double counting = 4946.84828047 -4885.04010983
entropy T*S EENTRO = 0.01164817
eigenvalues EBANDS = -558.71159786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.40879658 eV
energy without entropy = -87.42044475 energy(sigma->0) = -87.41267930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.1148982E-02 (-0.3087246E-04)
number of electron 50.0000011 magnetization
augmentation part 1.9853102 magnetization
Broyden mixing:
rms(total) = 0.34607E-02 rms(broyden)= 0.34599E-02
rms(prec ) = 0.48119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
5.3893 2.5704 2.4284 1.4111 1.0177 1.0177 1.0215 1.0215 0.8504 0.9325
0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2894.09471424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64961433
PAW double counting = 4947.91825077 -4886.11041994
entropy T*S EENTRO = 0.01164802
eigenvalues EBANDS = -558.53292506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.40994556 eV
energy without entropy = -87.42159359 energy(sigma->0) = -87.41382824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4157606E-03 (-0.2074060E-04)
number of electron 50.0000011 magnetization
augmentation part 1.9856076 magnetization
Broyden mixing:
rms(total) = 0.16909E-02 rms(broyden)= 0.16885E-02
rms(prec ) = 0.27525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7417
6.1322 2.6287 2.6287 1.6718 0.9498 0.9498 1.0114 1.0114 1.0182 1.0182
0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2894.06426894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64518090
PAW double counting = 4947.05336914 -4885.24482231
entropy T*S EENTRO = 0.01164784
eigenvalues EBANDS = -558.56006849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.41036132 eV
energy without entropy = -87.42200917 energy(sigma->0) = -87.41424394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.5972182E-03 (-0.6291028E-05)
number of electron 50.0000011 magnetization
augmentation part 1.9858290 magnetization
Broyden mixing:
rms(total) = 0.83434E-03 rms(broyden)= 0.83355E-03
rms(prec ) = 0.14838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8250
6.9238 3.0822 2.5337 2.1029 1.3093 0.9935 0.9935 1.0004 1.0004 1.0265
1.0265 0.8661 0.8661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2894.04250601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64134962
PAW double counting = 4946.58488207 -4884.77600531
entropy T*S EENTRO = 0.01164784
eigenvalues EBANDS = -558.57892731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.41095854 eV
energy without entropy = -87.42260638 energy(sigma->0) = -87.41484116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.3968522E-03 (-0.4656811E-05)
number of electron 50.0000011 magnetization
augmentation part 1.9858643 magnetization
Broyden mixing:
rms(total) = 0.80527E-03 rms(broyden)= 0.80487E-03
rms(prec ) = 0.10972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8381
7.1779 3.4171 2.4993 2.3518 1.5915 0.9535 0.9535 1.0392 1.0392 1.0037
1.0037 0.9023 0.9006 0.9006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2894.01689686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.63855377
PAW double counting = 4946.49927566 -4884.69015593
entropy T*S EENTRO = 0.01164785
eigenvalues EBANDS = -558.60238043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.41135539 eV
energy without entropy = -87.42300324 energy(sigma->0) = -87.41523801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1222382E-03 (-0.9267478E-06)
number of electron 50.0000011 magnetization
augmentation part 1.9857696 magnetization
Broyden mixing:
rms(total) = 0.29998E-03 rms(broyden)= 0.29979E-03
rms(prec ) = 0.45661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8966
7.4969 3.9528 2.5540 2.5540 1.8205 0.9875 0.9875 1.2420 1.0319 1.0319
1.0372 1.0372 0.9097 0.9026 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2894.02322384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.63918777
PAW double counting = 4947.25736348 -4885.44839668
entropy T*S EENTRO = 0.01164785
eigenvalues EBANDS = -558.59665676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.41147763 eV
energy without entropy = -87.42312548 energy(sigma->0) = -87.41536025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.6530135E-04 (-0.1570950E-05)
number of electron 50.0000011 magnetization
augmentation part 1.9856487 magnetization
Broyden mixing:
rms(total) = 0.43700E-03 rms(broyden)= 0.43665E-03
rms(prec ) = 0.55472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9166
7.6340 4.5348 2.7312 2.4447 1.7033 1.7033 0.9844 0.9844 1.0816 1.0816
1.0110 1.0110 0.9740 0.9740 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2894.02232869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.63949943
PAW double counting = 4947.54864775 -4885.73981937
entropy T*S EENTRO = 0.01164784
eigenvalues EBANDS = -558.59779044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.41154293 eV
energy without entropy = -87.42319078 energy(sigma->0) = -87.41542555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1227566E-04 (-0.1977185E-06)
number of electron 50.0000011 magnetization
augmentation part 1.9856781 magnetization
Broyden mixing:
rms(total) = 0.23264E-03 rms(broyden)= 0.23257E-03
rms(prec ) = 0.29656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9047
7.7737 4.6250 2.6250 2.6250 2.0281 1.4851 1.0002 1.0002 1.2135 1.2135
1.0037 1.0037 1.0296 1.0296 0.9208 0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2894.01732265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.63922818
PAW double counting = 4947.29771918 -4885.48883785
entropy T*S EENTRO = 0.01164785
eigenvalues EBANDS = -558.60259048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.41155521 eV
energy without entropy = -87.42320306 energy(sigma->0) = -87.41543782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5860401E-05 (-0.1735732E-06)
number of electron 50.0000011 magnetization
augmentation part 1.9856781 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 924.11344936
-Hartree energ DENC = -2894.01715934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.63921359
PAW double counting = 4947.17249537 -4885.36361147
entropy T*S EENTRO = 0.01164785
eigenvalues EBANDS = -558.60274762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.41156107 eV
energy without entropy = -87.42320892 energy(sigma->0) = -87.41544369
--------------------------------------------------------------------------------------------------------
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 -79.6009 2 -79.8231 3 -79.8194 4 -79.9239 5 -93.1486
6 -93.3339 7 -93.6601 8 -93.8746 9 -39.6094 10 -39.5628
11 -39.7919 12 -39.7242 13 -39.7092 14 -39.6498 15 -38.2146
16 -39.8419 17 -39.9302 18 -42.1238
E-fermi : -4.7326 XC(G=0): -2.6698 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0963 2.00000
2 -23.6816 2.00000
3 -23.4326 2.00000
4 -23.2021 2.00000
5 -14.1127 2.00000
6 -13.3703 2.00000
7 -12.8099 2.00000
8 -11.5089 2.00000
9 -10.4728 2.00000
10 -9.9254 2.00000
11 -9.3641 2.00000
12 -9.1771 2.00000
13 -8.9787 2.00000
14 -8.7546 2.00000
15 -8.3610 2.00000
16 -8.1283 2.00000
17 -7.9681 2.00000
18 -7.4643 2.00000
19 -7.2231 2.00000
20 -7.0763 2.00000
21 -6.8950 2.00000
22 -6.2945 2.00000
23 -6.1706 2.00000
24 -5.9251 2.00000
25 -4.8942 1.98429
26 -1.7759 -0.00000
27 -0.0751 -0.00000
28 0.2603 -0.00000
29 0.4427 -0.00000
30 0.5540 -0.00000
31 0.6517 0.00000
32 1.1908 0.00000
33 1.3875 0.00000
34 1.5640 0.00000
35 1.6321 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.0966 2.00000
2 -23.6821 2.00000
3 -23.4332 2.00000
4 -23.2026 2.00000
5 -14.1129 2.00000
6 -13.3707 2.00000
7 -12.8102 2.00000
8 -11.5095 2.00000
9 -10.4714 2.00000
10 -9.9263 2.00000
11 -9.3666 2.00000
12 -9.1774 2.00000
13 -8.9782 2.00000
14 -8.7546 2.00000
15 -8.3613 2.00000
16 -8.1290 2.00000
17 -7.9696 2.00000
18 -7.4653 2.00000
19 -7.2238 2.00000
20 -7.0775 2.00000
21 -6.8965 2.00000
22 -6.2930 2.00000
23 -6.1672 2.00000
24 -5.9330 2.00000
25 -4.8951 1.98630
26 -1.7723 -0.00000
27 -0.0176 -0.00000
28 0.3651 -0.00000
29 0.4468 -0.00000
30 0.5640 -0.00000
31 0.6850 0.00000
32 0.9028 0.00000
33 1.3548 0.00000
34 1.4261 0.00000
35 1.6436 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.0967 2.00000
2 -23.6820 2.00000
3 -23.4331 2.00000
4 -23.2027 2.00000
5 -14.1114 2.00000
6 -13.3708 2.00000
7 -12.8140 2.00000
8 -11.5079 2.00000
9 -10.4687 2.00000
10 -9.9222 2.00000
11 -9.3645 2.00000
12 -9.1867 2.00000
13 -8.9781 2.00000
14 -8.7607 2.00000
15 -8.3612 2.00000
16 -8.1347 2.00000
17 -7.9655 2.00000
18 -7.4646 2.00000
19 -7.2135 2.00000
20 -7.0760 2.00000
21 -6.8915 2.00000
22 -6.2947 2.00000
23 -6.1708 2.00000
24 -5.9243 2.00000
25 -4.9086 2.01565
26 -1.7650 -0.00000
27 -0.1040 -0.00000
28 0.2898 -0.00000
29 0.4028 -0.00000
30 0.5766 -0.00000
31 0.9275 0.00000
32 1.0874 0.00000
33 1.1661 0.00000
34 1.4836 0.00000
35 1.4989 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.0968 2.00000
2 -23.6820 2.00000
3 -23.4332 2.00000
4 -23.2026 2.00000
5 -14.1130 2.00000
6 -13.3704 2.00000
7 -12.8102 2.00000
8 -11.5095 2.00000
9 -10.4727 2.00000
10 -9.9257 2.00000
11 -9.3648 2.00000
12 -9.1777 2.00000
13 -8.9791 2.00000
14 -8.7557 2.00000
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16 -8.1304 2.00000
17 -7.9691 2.00000
18 -7.4654 2.00000
19 -7.2232 2.00000
20 -7.0776 2.00000
21 -6.8944 2.00000
22 -6.2951 2.00000
23 -6.1722 2.00000
24 -5.9267 2.00000
25 -4.8942 1.98409
26 -1.7762 -0.00000
27 -0.0483 -0.00000
28 0.3718 -0.00000
29 0.4404 -0.00000
30 0.6250 0.00000
31 0.7393 0.00000
32 0.8627 0.00000
33 1.2424 0.00000
34 1.5106 0.00000
35 1.5757 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.0967 2.00000
2 -23.6820 2.00000
3 -23.4331 2.00000
4 -23.2026 2.00000
5 -14.1115 2.00000
6 -13.3708 2.00000
7 -12.8141 2.00000
8 -11.5079 2.00000
9 -10.4672 2.00000
10 -9.9224 2.00000
11 -9.3664 2.00000
12 -9.1865 2.00000
13 -8.9770 2.00000
14 -8.7602 2.00000
15 -8.3609 2.00000
16 -8.1347 2.00000
17 -7.9667 2.00000
18 -7.4644 2.00000
19 -7.2136 2.00000
20 -7.0761 2.00000
21 -6.8922 2.00000
22 -6.2923 2.00000
23 -6.1668 2.00000
24 -5.9317 2.00000
25 -4.9089 2.01626
26 -1.7622 -0.00000
27 -0.0633 -0.00000
28 0.3915 -0.00000
29 0.4679 -0.00000
30 0.6535 0.00000
31 0.8138 0.00000
32 0.9974 0.00000
33 1.2006 0.00000
34 1.3275 0.00000
35 1.4121 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.0966 2.00000
2 -23.6819 2.00000
3 -23.4332 2.00000
4 -23.2028 2.00000
5 -14.1115 2.00000
6 -13.3706 2.00000
7 -12.8141 2.00000
8 -11.5080 2.00000
9 -10.4685 2.00000
10 -9.9220 2.00000
11 -9.3647 2.00000
12 -9.1867 2.00000
13 -8.9778 2.00000
14 -8.7615 2.00000
15 -8.3593 2.00000
16 -8.1363 2.00000
17 -7.9659 2.00000
18 -7.4647 2.00000
19 -7.2130 2.00000
20 -7.0762 2.00000
21 -6.8902 2.00000
22 -6.2946 2.00000
23 -6.1716 2.00000
24 -5.9253 2.00000
25 -4.9078 2.01408
26 -1.7658 -0.00000
27 -0.1006 -0.00000
28 0.3573 -0.00000
29 0.5171 -0.00000
30 0.6887 0.00000
31 0.8641 0.00000
32 0.9322 0.00000
33 1.1899 0.00000
34 1.2833 0.00000
35 1.4685 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.0967 2.00000
2 -23.6820 2.00000
3 -23.4331 2.00000
4 -23.2027 2.00000
5 -14.1130 2.00000
6 -13.3706 2.00000
7 -12.8103 2.00000
8 -11.5095 2.00000
9 -10.4711 2.00000
10 -9.9261 2.00000
11 -9.3668 2.00000
12 -9.1776 2.00000
13 -8.9779 2.00000
14 -8.7552 2.00000
15 -8.3596 2.00000
16 -8.1304 2.00000
17 -7.9699 2.00000
18 -7.4658 2.00000
19 -7.2232 2.00000
20 -7.0779 2.00000
21 -6.8951 2.00000
22 -6.2927 2.00000
23 -6.1682 2.00000
24 -5.9341 2.00000
25 -4.8945 1.98505
26 -1.7727 -0.00000
27 -0.0132 -0.00000
28 0.4011 -0.00000
29 0.5251 -0.00000
30 0.6626 0.00000
31 0.7121 0.00000
32 1.0170 0.00000
33 1.2160 0.00000
34 1.3007 0.00000
35 1.4189 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.0962 2.00000
2 -23.6817 2.00000
3 -23.4328 2.00000
4 -23.2023 2.00000
5 -14.1113 2.00000
6 -13.3705 2.00000
7 -12.8139 2.00000
8 -11.5077 2.00000
9 -10.4667 2.00000
10 -9.9219 2.00000
11 -9.3663 2.00000
12 -9.1863 2.00000
13 -8.9764 2.00000
14 -8.7605 2.00000
15 -8.3589 2.00000
16 -8.1359 2.00000
17 -7.9665 2.00000
18 -7.4643 2.00000
19 -7.2125 2.00000
20 -7.0758 2.00000
21 -6.8902 2.00000
22 -6.2915 2.00000
23 -6.1673 2.00000
24 -5.9320 2.00000
25 -4.9079 2.01428
26 -1.7628 -0.00000
27 -0.0637 -0.00000
28 0.4498 -0.00000
29 0.4894 -0.00000
30 0.7224 0.00000
31 0.9539 0.00000
32 1.0501 0.00000
33 1.2040 0.00000
34 1.2442 0.00000
35 1.4051 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
13.665 -16.743 -0.045 -0.022 0.000 0.056 0.027 -0.000
-16.743 20.544 0.057 0.028 -0.000 -0.072 -0.035 0.001
-0.045 0.057 -10.232 0.011 -0.037 12.637 -0.015 0.049
-0.022 0.028 0.011 -10.236 0.061 -0.015 12.642 -0.082
0.000 -0.000 -0.037 0.061 -10.327 0.049 -0.082 12.764
0.056 -0.072 12.637 -0.015 0.049 -15.527 0.020 -0.066
0.027 -0.035 -0.015 12.642 -0.082 0.020 -15.533 0.110
-0.000 0.001 0.049 -0.082 12.764 -0.066 0.110 -15.697
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.155 0.071 -0.001 0.063 0.029 -0.001
0.566 0.138 0.146 0.070 -0.002 0.029 0.014 -0.000
0.155 0.146 2.260 -0.022 0.070 0.278 -0.015 0.050
0.071 0.070 -0.022 2.285 -0.118 -0.015 0.286 -0.084
-0.001 -0.002 0.070 -0.118 2.445 0.050 -0.084 0.408
0.063 0.029 0.278 -0.015 0.050 0.038 -0.005 0.014
0.029 0.014 -0.015 0.286 -0.084 -0.005 0.042 -0.024
-0.001 -0.000 0.050 -0.084 0.408 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -71.99868 1205.67691 -209.56689 -98.44795 -74.74044 -647.55009
Hartree 691.56871 1605.16868 597.28303 -61.72088 -45.88317 -449.26101
E(xc) -201.95305 -200.90703 -202.09014 -0.22323 -0.33269 -0.62517
Local -1203.47843 -3356.73455 -979.99960 155.94521 116.17574 1080.08203
n-local 12.59958 15.54957 17.82129 0.04509 0.74061 1.33287
augment 7.75893 5.64962 7.53270 0.45704 0.20746 0.58409
Kinetic 749.33161 703.96770 753.66357 7.58821 5.73211 16.30811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6382763 -14.0960621 -7.8229946 3.6434798 1.8996182 0.8708335
in kB -13.8400505 -22.5843911 -12.5338246 5.8375007 3.0435252 1.3952297
external PRESSURE = -16.3194221 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.182E+03 0.635E+02 0.309E+02 -.201E+03 -.724E+02 -.224E+00 0.184E+02 0.904E+01 0.105E-03 -.366E-03 -.644E-04
-.807E+02 -.400E+02 0.142E+03 0.817E+02 0.393E+02 -.158E+03 -.160E+01 0.102E+01 0.165E+02 0.165E-03 0.160E-03 -.240E-03
0.438E+02 0.420E+02 -.158E+03 -.350E+02 -.435E+02 0.174E+03 -.895E+01 0.326E+01 -.160E+02 -.493E-04 -.213E-04 0.547E-04
0.678E+02 -.117E+03 -.151E+02 -.613E+02 0.114E+03 0.555E+01 -.649E+01 0.200E+01 0.103E+02 0.140E-03 0.729E-04 0.302E-03
0.116E+03 0.136E+03 -.124E+02 -.119E+03 -.138E+03 0.124E+02 0.256E+01 0.109E+01 -.598E+00 -.138E-03 -.170E-03 0.888E-04
-.166E+03 0.592E+02 0.345E+02 0.169E+03 -.621E+02 -.330E+02 -.331E+01 0.336E+01 -.148E+01 0.170E-03 -.894E-04 -.143E-04
0.916E+02 -.658E+02 -.119E+03 -.950E+02 0.650E+02 0.126E+03 0.331E+01 0.548E+00 -.613E+01 0.667E-04 0.170E-03 0.118E-04
-.142E+02 -.126E+03 0.501E+02 0.269E+02 0.131E+03 -.527E+02 -.126E+02 -.435E+01 0.281E+01 0.801E-04 0.271E-03 -.361E-04
0.992E+01 0.403E+02 -.288E+02 -.995E+01 -.426E+02 0.305E+02 0.195E-02 0.251E+01 -.184E+01 -.294E-04 -.799E-04 0.155E-05
0.445E+02 0.145E+02 0.266E+02 -.466E+02 -.145E+02 -.283E+02 0.235E+01 0.166E-01 0.195E+01 -.333E-04 -.495E-04 0.111E-04
-.314E+02 0.257E+02 0.351E+02 0.326E+02 -.269E+02 -.373E+02 -.135E+01 0.164E+01 0.231E+01 0.329E-04 -.659E-04 -.337E-04
-.433E+02 0.453E+01 -.292E+02 0.451E+02 -.418E+01 0.314E+02 -.192E+01 -.254E+00 -.241E+01 0.453E-04 -.378E-05 0.353E-04
0.476E+02 -.411E+01 -.158E+02 -.497E+02 0.420E+01 0.158E+02 0.284E+01 0.354E+00 -.321E+00 -.331E-04 0.676E-05 0.319E-04
-.684E+01 -.144E+02 -.473E+02 0.779E+01 0.151E+02 0.491E+02 -.115E+01 -.434E+00 -.267E+01 0.154E-04 0.569E-04 0.208E-04
0.118E+02 -.284E+02 0.258E+02 -.113E+02 0.282E+02 -.260E+02 0.316E+00 -.688E+00 0.754E+00 0.509E-04 0.591E-04 -.379E-05
-.142E+02 -.266E+02 0.390E+02 0.150E+02 0.278E+02 -.418E+02 -.812E+00 -.132E+01 0.275E+01 0.470E-04 0.660E-04 -.190E-04
-.353E+02 -.275E+02 -.233E+02 0.369E+02 0.285E+02 0.255E+02 -.164E+01 -.105E+01 -.245E+01 -.641E-05 0.464E-04 -.685E-05
0.183E+02 -.767E+02 0.187E+02 -.186E+02 0.791E+02 -.203E+02 0.282E+00 -.376E+01 0.137E+01 0.260E-04 0.109E-04 0.714E-04
-----------------------------------------------------------------------------------------------
0.284E+02 -.223E+02 -.139E+02 -.107E-13 0.000E+00 0.355E-14 -.284E+02 0.223E+02 0.139E+02 0.655E-03 0.739E-04 0.212E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69605 2.26669 4.82665 -0.081407 0.065891 0.138594
5.52009 4.67280 3.87086 -0.637916 0.396260 0.593882
3.32252 3.66777 6.66665 -0.168409 1.729779 0.050188
3.32899 6.38797 5.69122 0.018530 -1.379201 0.697205
3.31471 2.33112 5.73999 0.128546 -0.637456 -0.609487
6.01744 3.14041 4.38655 -0.474403 0.509181 -0.032912
2.81265 5.26243 6.92914 -0.012257 -0.256575 0.145289
5.09361 6.29219 4.14884 0.080504 0.605908 0.167162
3.30678 1.12313 6.63315 -0.023266 0.259508 -0.133052
2.14583 2.33426 4.78666 0.196784 0.018659 0.236943
6.66926 2.37983 3.26830 -0.140010 0.367880 0.097687
6.95383 3.27930 5.55352 -0.137683 0.094917 -0.179866
1.28414 5.11717 7.07091 0.742030 0.442235 -0.318522
3.42416 5.53512 8.30980 -0.205865 0.209629 -0.791180
3.55895 7.85276 4.01588 0.818677 -0.892874 0.501537
5.49115 6.88914 2.84632 -0.045374 -0.135566 -0.079243
5.89125 6.78697 5.31422 -0.098928 -0.028145 -0.226868
3.26946 7.40615 5.25192 0.040445 -1.370031 -0.257357
-----------------------------------------------------------------------------------
total drift: 0.002451 0.029577 -0.020431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.4115610696 eV
energy without entropy= -87.4232089237 energy(sigma->0) = -87.41544369
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.966 0.005 4.208
2 1.237 2.927 0.004 4.168
3 1.237 2.958 0.005 4.200
4 1.256 2.864 0.005 4.124
5 0.671 0.949 0.304 1.924
6 0.669 0.925 0.282 1.876
7 0.666 0.869 0.234 1.768
8 0.682 0.817 0.177 1.676
9 0.150 0.001 0.000 0.151
10 0.150 0.001 0.000 0.150
11 0.149 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.145 0.001 0.000 0.145
14 0.146 0.001 0.000 0.146
15 0.125 0.000 0.000 0.125
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.111 0.004 0.000 0.116
--------------------------------------------------
tot 9.08 15.28 1.01 25.38
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): 164.288
User time (sec): 162.913
System time (sec): 1.376
Elapsed time (sec): 164.651
Maximum memory used (kb): 891496.
Average memory used (kb): N/A
Minor page faults: 180107
Major page faults: 0
Voluntary context switches: 6205