./iterations/neb0_image06_iter86_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:29:19
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 0.223 0.490- 6 1.64 5 1.65
2 0.545 0.470 0.409- 6 1.62 8 1.62
3 0.326 0.353 0.680- 5 1.64 7 1.65
4 0.365 0.585 0.546- 7 1.66 8 1.70
5 0.331 0.224 0.578- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.295 0.515 0.679- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.498 0.621 0.448- 17 1.49 16 1.51 2 1.62 4 1.70
9 0.327 0.102 0.663- 5 1.49
10 0.216 0.231 0.484- 5 1.49
11 0.655 0.270 0.319- 6 1.48
12 0.689 0.331 0.558- 6 1.48
13 0.148 0.540 0.672- 7 1.49
14 0.353 0.571 0.805- 7 1.49
15 0.367 0.792 0.431-
16 0.506 0.679 0.308- 8 1.51
17 0.597 0.694 0.533- 8 1.49
18 0.330 0.750 0.485-
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)
0.469889170 0.223494700 0.489651190
0.544577020 0.470349600 0.408621370
0.325591340 0.353220010 0.679616490
0.364720910 0.585366940 0.545860970
0.331039370 0.224178550 0.578274890
0.594391540 0.320311140 0.444459580
0.295036390 0.515305740 0.678769520
0.498476490 0.620977810 0.447724030
0.327053480 0.101849500 0.662786570
0.215686800 0.231084710 0.484180690
0.654700370 0.269619810 0.319152660
0.689033000 0.330789220 0.557997880
0.147838770 0.540335950 0.671559970
0.352677900 0.570615840 0.804728570
0.367159950 0.791868380 0.431481620
0.505524740 0.679184250 0.308268540
0.597063740 0.694464690 0.532748940
0.329625130 0.749501130 0.485174500
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)
0.46988917 0.22349470 0.48965119
0.54457702 0.47034960 0.40862137
0.32559134 0.35322001 0.67961649
0.36472091 0.58536694 0.54586097
0.33103937 0.22417855 0.57827489
0.59439154 0.32031114 0.44445958
0.29503639 0.51530574 0.67876952
0.49847649 0.62097781 0.44772403
0.32705348 0.10184950 0.66278657
0.21568680 0.23108471 0.48418069
0.65470037 0.26961981 0.31915266
0.68903300 0.33078922 0.55799788
0.14783877 0.54033595 0.67155997
0.35267790 0.57061584 0.80472857
0.36715995 0.79186838 0.43148162
0.50552474 0.67918425 0.30826854
0.59706374 0.69446469 0.53274894
0.32962513 0.74950113 0.48517450
position of ions in cartesian coordinates (Angst):
4.69889170 2.23494700 4.89651190
5.44577020 4.70349600 4.08621370
3.25591340 3.53220010 6.79616490
3.64720910 5.85366940 5.45860970
3.31039370 2.24178550 5.78274890
5.94391540 3.20311140 4.44459580
2.95036390 5.15305740 6.78769520
4.98476490 6.20977810 4.47724030
3.27053480 1.01849500 6.62786570
2.15686800 2.31084710 4.84180690
6.54700370 2.69619810 3.19152660
6.89033000 3.30789220 5.57997880
1.47838770 5.40335950 6.71559970
3.52677900 5.70615840 8.04728570
3.67159950 7.91868380 4.31481620
5.05524740 6.79184250 3.08268540
5.97063740 6.94464690 5.32748940
3.29625130 7.49501130 4.85174500
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1345
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3757240E+03 (-0.1431070E+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 = 1147.38251078
-Hartree energ DENC = -2937.19057134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59875138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00590405
eigenvalues EBANDS = -267.78558444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.72402031 eV
energy without entropy = 375.72992437 energy(sigma->0) = 375.72598833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720636E+03 (-0.3598204E+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 = 1147.38251078
-Hartree energ DENC = -2937.19057134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59875138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00809807
eigenvalues EBANDS = -639.86319929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.66040759 eV
energy without entropy = 3.65230952 energy(sigma->0) = 3.65770823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9922439E+02 (-0.9890180E+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 = 1147.38251078
-Hartree energ DENC = -2937.19057134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59875138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01594745
eigenvalues EBANDS = -739.09544357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56398731 eV
energy without entropy = -95.57993476 energy(sigma->0) = -95.56930313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4622175E+01 (-0.4610959E+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 = 1147.38251078
-Hartree energ DENC = -2937.19057134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59875138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01894399
eigenvalues EBANDS = -743.72061552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18616272 eV
energy without entropy = -100.20510671 energy(sigma->0) = -100.19247738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9431738E-01 (-0.9428118E-01)
number of electron 49.9999977 magnetization
augmentation part 2.7043747 magnetization
Broyden mixing:
rms(total) = 0.22655E+01 rms(broyden)= 0.22646E+01
rms(prec ) = 0.27690E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -2937.19057134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59875138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01859288
eigenvalues EBANDS = -743.81458180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28048010 eV
energy without entropy = -100.29907299 energy(sigma->0) = -100.28667773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8648043E+01 (-0.3093811E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1374732 magnetization
Broyden mixing:
rms(total) = 0.11811E+01 rms(broyden)= 0.11808E+01
rms(prec ) = 0.13124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3040.08762828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.32135388
PAW double counting = 3149.33081228 -3087.71880912
entropy T*S EENTRO = 0.02243334
eigenvalues EBANDS = -637.51826082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63243674 eV
energy without entropy = -91.65487009 energy(sigma->0) = -91.63991453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8339180E+00 (-0.1718439E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0470888 magnetization
Broyden mixing:
rms(total) = 0.48118E+00 rms(broyden)= 0.48111E+00
rms(prec ) = 0.58638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
1.1210 1.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3067.26656481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44637500
PAW double counting = 4849.66566242 -4788.17849909
entropy T*S EENTRO = 0.02182921
eigenvalues EBANDS = -611.50498345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79851875 eV
energy without entropy = -90.82034796 energy(sigma->0) = -90.80579515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3821636E+00 (-0.5238024E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0668338 magnetization
Broyden mixing:
rms(total) = 0.16751E+00 rms(broyden)= 0.16750E+00
rms(prec ) = 0.22941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.1906 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3083.16503570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69301222
PAW double counting = 5593.32824031 -5531.84341477
entropy T*S EENTRO = 0.01906159
eigenvalues EBANDS = -596.46588078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41635516 eV
energy without entropy = -90.43541676 energy(sigma->0) = -90.42270903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9229939E-01 (-0.1328776E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0690849 magnetization
Broyden mixing:
rms(total) = 0.42277E-01 rms(broyden)= 0.42256E-01
rms(prec ) = 0.87420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
2.4066 1.0937 1.0937 1.6287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3099.76432996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70615789
PAW double counting = 5898.72944755 -5837.29659807
entropy T*S EENTRO = 0.01730388
eigenvalues EBANDS = -580.73369902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32405577 eV
energy without entropy = -90.34135965 energy(sigma->0) = -90.32982373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9903185E-02 (-0.4438238E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0592980 magnetization
Broyden mixing:
rms(total) = 0.30490E-01 rms(broyden)= 0.30478E-01
rms(prec ) = 0.54813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6428
2.4797 2.4797 0.9496 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3109.50962257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08445560
PAW double counting = 5910.94690100 -5849.52639986
entropy T*S EENTRO = 0.01635759
eigenvalues EBANDS = -571.34350631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31415258 eV
energy without entropy = -90.33051017 energy(sigma->0) = -90.31960511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4622497E-02 (-0.1287513E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0664978 magnetization
Broyden mixing:
rms(total) = 0.16702E-01 rms(broyden)= 0.16693E-01
rms(prec ) = 0.31717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5833
2.6573 2.2646 0.9496 1.3201 1.1540 1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3111.33612157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00926500
PAW double counting = 5821.88640536 -5760.41863958
entropy T*S EENTRO = 0.01598641
eigenvalues EBANDS = -569.49333267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31877508 eV
energy without entropy = -90.33476149 energy(sigma->0) = -90.32410388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1848635E-02 (-0.2270556E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0659867 magnetization
Broyden mixing:
rms(total) = 0.12095E-01 rms(broyden)= 0.12095E-01
rms(prec ) = 0.22545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
3.3482 2.6333 1.6526 0.9563 1.1848 1.1556 1.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3113.65125557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09363695
PAW double counting = 5842.44801809 -5780.98128834
entropy T*S EENTRO = 0.01559420
eigenvalues EBANDS = -567.26299102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32062372 eV
energy without entropy = -90.33621792 energy(sigma->0) = -90.32582178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.4817921E-02 (-0.3629927E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0623928 magnetization
Broyden mixing:
rms(total) = 0.72874E-02 rms(broyden)= 0.72797E-02
rms(prec ) = 0.11959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6877
3.6545 2.5343 2.0925 0.9280 1.1013 1.1013 1.0448 1.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3115.94997405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12919708
PAW double counting = 5846.66378661 -5785.19471963
entropy T*S EENTRO = 0.01500373
eigenvalues EBANDS = -565.00639735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32544164 eV
energy without entropy = -90.34044537 energy(sigma->0) = -90.33044288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1447247E-02 (-0.5051035E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0631975 magnetization
Broyden mixing:
rms(total) = 0.51877E-02 rms(broyden)= 0.51873E-02
rms(prec ) = 0.86977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7407
4.2435 2.4862 2.4862 1.1825 1.1825 1.0068 0.9051 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3116.28635104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13370490
PAW double counting = 5847.97023367 -5786.49880381
entropy T*S EENTRO = 0.01502012
eigenvalues EBANDS = -564.67835469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32688888 eV
energy without entropy = -90.34190900 energy(sigma->0) = -90.33189559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3051096E-02 (-0.8178095E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0628045 magnetization
Broyden mixing:
rms(total) = 0.40260E-02 rms(broyden)= 0.40233E-02
rms(prec ) = 0.59505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
5.6752 2.6970 2.3342 1.6348 1.0716 1.0716 1.0998 1.0998 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3116.84368171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14649940
PAW double counting = 5854.03257812 -5792.56507046
entropy T*S EENTRO = 0.01515412
eigenvalues EBANDS = -564.13308142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32993998 eV
energy without entropy = -90.34509409 energy(sigma->0) = -90.33499135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1285855E-02 (-0.2123203E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0636405 magnetization
Broyden mixing:
rms(total) = 0.30977E-02 rms(broyden)= 0.30970E-02
rms(prec ) = 0.43418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8272
5.8997 2.7248 2.5654 1.6986 1.0314 1.0314 1.1111 1.1111 1.0302 1.0302
0.8655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3116.74060012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13049237
PAW double counting = 5847.62163879 -5786.15228324
entropy T*S EENTRO = 0.01512392
eigenvalues EBANDS = -564.22325954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33122583 eV
energy without entropy = -90.34634976 energy(sigma->0) = -90.33626714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.7576541E-03 (-0.1457246E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0639028 magnetization
Broyden mixing:
rms(total) = 0.13165E-02 rms(broyden)= 0.13143E-02
rms(prec ) = 0.20926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
6.1740 2.7522 2.4913 1.8503 1.1139 1.1139 1.1292 1.1292 1.0872 1.0872
0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3116.75863300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12928813
PAW double counting = 5848.26847599 -5786.79890315
entropy T*S EENTRO = 0.01500481
eigenvalues EBANDS = -564.20487825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33198349 eV
energy without entropy = -90.34698830 energy(sigma->0) = -90.33698509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.5574636E-03 (-0.1012293E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0636872 magnetization
Broyden mixing:
rms(total) = 0.13669E-02 rms(broyden)= 0.13663E-02
rms(prec ) = 0.17768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9419
7.3160 3.6551 2.6265 2.1518 1.4523 1.0549 1.0549 1.1030 1.1030 0.9049
0.8816 0.9707 0.9707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3116.68991958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12527544
PAW double counting = 5848.24816444 -5786.77889122
entropy T*S EENTRO = 0.01500802
eigenvalues EBANDS = -564.26984002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33254095 eV
energy without entropy = -90.34754897 energy(sigma->0) = -90.33754363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1570268E-03 (-0.1062068E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0636916 magnetization
Broyden mixing:
rms(total) = 0.11969E-02 rms(broyden)= 0.11969E-02
rms(prec ) = 0.14983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9058
7.4089 3.7645 2.6015 2.2481 1.5772 1.0449 1.0449 1.0172 1.0172 1.0998
1.0998 0.8971 0.9301 0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3116.68591992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12444671
PAW double counting = 5848.52386235 -5787.05460177
entropy T*S EENTRO = 0.01501446
eigenvalues EBANDS = -564.27316179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33269798 eV
energy without entropy = -90.34771243 energy(sigma->0) = -90.33770280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.8722400E-04 (-0.1824421E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0637236 magnetization
Broyden mixing:
rms(total) = 0.45553E-03 rms(broyden)= 0.45494E-03
rms(prec ) = 0.58812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
7.4983 4.1063 2.5828 2.5828 1.7920 1.1495 1.1495 1.0216 1.0216 1.1207
1.1207 1.0141 1.0141 0.8987 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3116.67007147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12396355
PAW double counting = 5848.30275246 -5786.83340475
entropy T*S EENTRO = 0.01503452
eigenvalues EBANDS = -564.28872149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33278520 eV
energy without entropy = -90.34781973 energy(sigma->0) = -90.33779671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.5076900E-04 (-0.8374777E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0636569 magnetization
Broyden mixing:
rms(total) = 0.29967E-03 rms(broyden)= 0.29946E-03
rms(prec ) = 0.38307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
7.7755 4.4648 2.6575 2.6575 2.0009 1.5726 1.0639 1.0639 1.1060 1.1060
0.9876 0.9876 0.9081 0.9081 0.9873 0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3116.66901823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12417989
PAW double counting = 5848.41313040 -5786.94393541
entropy T*S EENTRO = 0.01504267
eigenvalues EBANDS = -564.28989726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33283597 eV
energy without entropy = -90.34787864 energy(sigma->0) = -90.33785019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1731508E-04 (-0.3500637E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0636720 magnetization
Broyden mixing:
rms(total) = 0.39958E-03 rms(broyden)= 0.39950E-03
rms(prec ) = 0.49731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9794
7.8996 4.8118 2.7862 2.7862 2.1582 1.8289 1.1390 1.1390 1.0496 1.0496
1.1163 1.1163 1.0475 1.0475 0.9474 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3116.67110837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12434163
PAW double counting = 5848.50240601 -5787.03318536
entropy T*S EENTRO = 0.01505276
eigenvalues EBANDS = -564.28802193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33285329 eV
energy without entropy = -90.34790605 energy(sigma->0) = -90.33787087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.7902469E-05 (-0.1780089E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0636720 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.38251078
-Hartree energ DENC = -3116.67418322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12453504
PAW double counting = 5848.54000576 -5787.07080390
entropy T*S EENTRO = 0.01504691
eigenvalues EBANDS = -564.28512374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33286119 eV
energy without entropy = -90.34790810 energy(sigma->0) = -90.33787682
--------------------------------------------------------------------------------------------------------
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 -79.6305 2 -79.5020 3 -79.6762 4 -79.5811 5 -93.0900
6 -92.9447 7 -93.1919 8 -93.3415 9 -39.6529 10 -39.5935
11 -39.5978 12 -39.5590 13 -39.7001 14 -39.6861 15 -40.6996
16 -39.6537 17 -39.6965 18 -41.1157
E-fermi : -5.6051 XC(G=0): -2.5690 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2694 2.00000
2 -23.7595 2.00000
3 -23.6653 2.00000
4 -23.1042 2.00000
5 -14.3255 2.00000
6 -13.0974 2.00000
7 -12.9966 2.00000
8 -11.2552 2.00000
9 -10.7204 2.00000
10 -9.9568 2.00000
11 -9.5630 2.00000
12 -9.2343 2.00000
13 -9.1427 2.00000
14 -8.8837 2.00000
15 -8.4555 2.00000
16 -8.4040 2.00000
17 -8.0171 2.00000
18 -7.4911 2.00000
19 -7.4331 2.00000
20 -7.0370 2.00000
21 -6.9264 2.00000
22 -6.4397 2.00000
23 -6.1540 2.00073
24 -6.0253 2.01139
25 -5.7695 1.99095
26 -0.0026 0.00000
27 0.2706 0.00000
28 0.4579 0.00000
29 0.6721 0.00000
30 0.8054 0.00000
31 1.3094 0.00000
32 1.3989 0.00000
33 1.4949 0.00000
34 1.5687 0.00000
35 1.6963 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2698 2.00000
2 -23.7601 2.00000
3 -23.6657 2.00000
4 -23.1047 2.00000
5 -14.3257 2.00000
6 -13.0977 2.00000
7 -12.9970 2.00000
8 -11.2558 2.00000
9 -10.7206 2.00000
10 -9.9563 2.00000
11 -9.5643 2.00000
12 -9.2350 2.00000
13 -9.1437 2.00000
14 -8.8835 2.00000
15 -8.4563 2.00000
16 -8.4044 2.00000
17 -8.0175 2.00000
18 -7.4919 2.00000
19 -7.4340 2.00000
20 -7.0380 2.00000
21 -6.9275 2.00000
22 -6.4402 2.00000
23 -6.1542 2.00072
24 -6.0264 2.01116
25 -5.7725 1.99773
26 0.1667 0.00000
27 0.2863 0.00000
28 0.4273 0.00000
29 0.6632 0.00000
30 0.7841 0.00000
31 1.0097 0.00000
32 1.3675 0.00000
33 1.4298 0.00000
34 1.5575 0.00000
35 1.7493 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2698 2.00000
2 -23.7600 2.00000
3 -23.6658 2.00000
4 -23.1046 2.00000
5 -14.3243 2.00000
6 -13.1019 2.00000
7 -12.9971 2.00000
8 -11.2467 2.00000
9 -10.7170 2.00000
10 -9.9688 2.00000
11 -9.5693 2.00000
12 -9.2440 2.00000
13 -9.1429 2.00000
14 -8.8841 2.00000
15 -8.4566 2.00000
16 -8.3755 2.00000
17 -8.0299 2.00000
18 -7.4834 2.00000
19 -7.4277 2.00000
20 -7.0433 2.00000
21 -6.9232 2.00000
22 -6.4460 2.00000
23 -6.1614 2.00060
24 -6.0373 2.00920
25 -5.7645 1.97844
26 0.1009 0.00000
27 0.3372 0.00000
28 0.5130 0.00000
29 0.5808 0.00000
30 0.9401 0.00000
31 1.2320 0.00000
32 1.2811 0.00000
33 1.4101 0.00000
34 1.6140 0.00000
35 1.6698 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2698 2.00000
2 -23.7601 2.00000
3 -23.6657 2.00000
4 -23.1046 2.00000
5 -14.3257 2.00000
6 -13.0977 2.00000
7 -12.9969 2.00000
8 -11.2557 2.00000
9 -10.7208 2.00000
10 -9.9572 2.00000
11 -9.5634 2.00000
12 -9.2348 2.00000
13 -9.1441 2.00000
14 -8.8839 2.00000
15 -8.4548 2.00000
16 -8.4044 2.00000
17 -8.0184 2.00000
18 -7.4919 2.00000
19 -7.4340 2.00000
20 -7.0382 2.00000
21 -6.9251 2.00000
22 -6.4405 2.00000
23 -6.1568 2.00068
24 -6.0259 2.01128
25 -5.7713 1.99495
26 0.1527 0.00000
27 0.2638 0.00000
28 0.4990 0.00000
29 0.6144 0.00000
30 0.8178 0.00000
31 0.8734 0.00000
32 1.3700 0.00000
33 1.5319 0.00000
34 1.6844 0.00000
35 1.7119 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2698 2.00000
2 -23.7601 2.00000
3 -23.6657 2.00000
4 -23.1046 2.00000
5 -14.3243 2.00000
6 -13.1020 2.00000
7 -12.9971 2.00000
8 -11.2466 2.00000
9 -10.7165 2.00000
10 -9.9680 2.00000
11 -9.5701 2.00000
12 -9.2442 2.00000
13 -9.1434 2.00000
14 -8.8835 2.00000
15 -8.4568 2.00000
16 -8.3753 2.00000
17 -8.0299 2.00000
18 -7.4832 2.00000
19 -7.4281 2.00000
20 -7.0436 2.00000
21 -6.9236 2.00000
22 -6.4453 2.00000
23 -6.1611 2.00061
24 -6.0373 2.00919
25 -5.7667 1.98415
26 0.2785 0.00000
27 0.3485 0.00000
28 0.5553 0.00000
29 0.6106 0.00000
30 0.8659 0.00000
31 0.9450 0.00000
32 1.3243 0.00000
33 1.4087 0.00000
34 1.4800 0.00000
35 1.6170 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2697 2.00000
2 -23.7601 2.00000
3 -23.6658 2.00000
4 -23.1046 2.00000
5 -14.3243 2.00000
6 -13.1019 2.00000
7 -12.9969 2.00000
8 -11.2467 2.00000
9 -10.7167 2.00000
10 -9.9690 2.00000
11 -9.5692 2.00000
12 -9.2441 2.00000
13 -9.1439 2.00000
14 -8.8839 2.00000
15 -8.4554 2.00000
16 -8.3755 2.00000
17 -8.0307 2.00000
18 -7.4833 2.00000
19 -7.4278 2.00000
20 -7.0434 2.00000
21 -6.9211 2.00000
22 -6.4459 2.00000
23 -6.1631 2.00058
24 -6.0370 2.00924
25 -5.7655 1.98104
26 0.2301 0.00000
27 0.3797 0.00000
28 0.4626 0.00000
29 0.6165 0.00000
30 0.9402 0.00000
31 0.9907 0.00000
32 1.2529 0.00000
33 1.4128 0.00000
34 1.5866 0.00000
35 1.6575 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2697 2.00000
2 -23.7599 2.00000
3 -23.6658 2.00000
4 -23.1047 2.00000
5 -14.3257 2.00000
6 -13.0977 2.00000
7 -12.9969 2.00000
8 -11.2558 2.00000
9 -10.7204 2.00000
10 -9.9562 2.00000
11 -9.5642 2.00000
12 -9.2350 2.00000
13 -9.1447 2.00000
14 -8.8834 2.00000
15 -8.4549 2.00000
16 -8.4043 2.00000
17 -8.0182 2.00000
18 -7.4919 2.00000
19 -7.4343 2.00000
20 -7.0384 2.00000
21 -6.9255 2.00000
22 -6.4401 2.00000
23 -6.1558 2.00069
24 -6.0261 2.01124
25 -5.7735 2.00001
26 0.2073 0.00000
27 0.3022 0.00000
28 0.5409 0.00000
29 0.6774 0.00000
30 0.8110 0.00000
31 0.9591 0.00000
32 1.2458 0.00000
33 1.4028 0.00000
34 1.4864 0.00000
35 1.6331 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2693 2.00000
2 -23.7597 2.00000
3 -23.6654 2.00000
4 -23.1042 2.00000
5 -14.3242 2.00000
6 -13.1017 2.00000
7 -12.9968 2.00000
8 -11.2462 2.00000
9 -10.7160 2.00000
10 -9.9676 2.00000
11 -9.5697 2.00000
12 -9.2438 2.00000
13 -9.1441 2.00000
14 -8.8829 2.00000
15 -8.4551 2.00000
16 -8.3750 2.00000
17 -8.0302 2.00000
18 -7.4827 2.00000
19 -7.4274 2.00000
20 -7.0432 2.00000
21 -6.9213 2.00000
22 -6.4448 2.00000
23 -6.1622 2.00059
24 -6.0364 2.00935
25 -5.7673 1.98548
26 0.3277 0.00000
27 0.3829 0.00000
28 0.5527 0.00000
29 0.6106 0.00000
30 0.9644 0.00000
31 1.0380 0.00000
32 1.2372 0.00000
33 1.2891 0.00000
34 1.5277 0.00000
35 1.5781 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
13.670 -16.749 -0.046 -0.020 0.006 0.057 0.025 -0.007
-16.749 20.551 0.058 0.026 -0.008 -0.073 -0.032 0.009
-0.046 0.058 -10.243 0.014 -0.040 12.652 -0.019 0.054
-0.020 0.026 0.014 -10.241 0.062 -0.019 12.649 -0.083
0.006 -0.008 -0.040 0.062 -10.327 0.054 -0.083 12.764
0.057 -0.073 12.652 -0.019 0.054 -15.546 0.025 -0.073
0.025 -0.032 -0.019 12.649 -0.083 0.025 -15.542 0.112
-0.007 0.009 0.054 -0.083 12.764 -0.073 0.112 -15.697
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.162 0.069 -0.019 0.065 0.028 -0.008
0.572 0.140 0.149 0.065 -0.020 0.030 0.013 -0.004
0.162 0.149 2.279 -0.032 0.082 0.288 -0.020 0.056
0.069 0.065 -0.032 2.289 -0.116 -0.020 0.288 -0.084
-0.019 -0.020 0.082 -0.116 2.448 0.056 -0.084 0.404
0.065 0.030 0.288 -0.020 0.056 0.041 -0.006 0.016
0.028 0.013 -0.020 0.288 -0.084 -0.006 0.042 -0.023
-0.008 -0.004 0.056 -0.084 0.404 0.016 -0.023 0.075
------------------------ 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 35.45235 1297.55726 -185.62924 -61.99549 -91.46918 -743.19651
Hartree 772.53443 1719.51120 624.63656 -51.24035 -60.48211 -488.02137
E(xc) -204.71506 -203.98256 -204.97367 -0.12810 -0.21287 -0.66548
Local -1387.76530 -3573.80600 -1028.02404 113.21085 148.06588 1208.93062
n-local 12.71164 14.40679 16.14973 1.35133 0.61686 -0.03444
augment 7.91377 6.90266 7.79460 -0.19735 0.06044 0.75154
Kinetic 753.25343 733.79297 757.57811 -3.78230 3.91900 23.91983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0816910 1.9153693 -4.9348924 -2.7814257 0.4980103 1.6842006
in kB -4.9374155 3.0687612 -7.9065727 -4.4563372 0.7979008 2.6983880
external PRESSURE = -3.2584090 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.200E+03 0.662E+02 0.448E+02 -.219E+03 -.744E+02 -.256E+01 0.186E+02 0.825E+01 0.145E-03 -.497E-03 0.747E-04
-.115E+03 -.353E+02 0.162E+03 0.114E+03 0.356E+02 -.178E+03 0.135E+01 -.596E+00 0.160E+02 0.269E-03 0.125E-03 0.279E-03
0.704E+02 0.682E+02 -.197E+03 -.654E+02 -.742E+02 0.217E+03 -.500E+01 0.620E+01 -.200E+02 0.694E-05 -.246E-03 0.879E-03
0.967E+02 -.135E+03 -.108E+01 -.106E+03 0.140E+03 -.624E+01 0.942E+01 -.568E+01 0.749E+01 0.588E-04 0.477E-03 0.371E-03
0.116E+03 0.145E+03 -.106E+02 -.119E+03 -.147E+03 0.105E+02 0.286E+01 0.166E+01 0.541E-01 -.615E-04 0.521E-03 0.752E-03
-.173E+03 0.777E+02 0.436E+02 0.177E+03 -.770E+02 -.436E+02 -.304E+01 -.801E+00 0.776E-02 0.389E-03 -.104E-02 0.268E-03
0.108E+03 -.856E+02 -.138E+03 -.110E+03 0.869E+02 0.140E+03 0.196E+01 -.118E+01 -.298E+01 -.940E-04 -.106E-02 0.659E-03
-.681E+02 -.168E+03 0.621E+02 0.752E+02 0.167E+03 -.636E+02 -.717E+01 0.457E+00 0.189E+01 0.114E-03 0.125E-02 0.519E-04
0.110E+02 0.424E+02 -.277E+02 -.111E+02 -.450E+02 0.294E+02 0.898E-01 0.262E+01 -.183E+01 -.254E-04 -.102E-04 0.283E-04
0.461E+02 0.151E+02 0.276E+02 -.486E+02 -.150E+02 -.296E+02 0.243E+01 -.145E+00 0.199E+01 -.140E-04 -.208E-04 0.466E-04
-.317E+02 0.218E+02 0.415E+02 0.331E+02 -.231E+02 -.442E+02 -.131E+01 0.104E+01 0.277E+01 0.328E-04 -.708E-04 -.834E-05
-.470E+02 0.627E+01 -.293E+02 0.492E+02 -.614E+01 0.319E+02 -.201E+01 -.251E+00 -.245E+01 0.362E-04 -.301E-04 0.339E-04
0.513E+02 -.146E+02 -.114E+02 -.542E+02 0.151E+02 0.112E+02 0.310E+01 -.525E+00 0.137E+00 -.223E-04 -.230E-04 0.805E-04
-.616E+01 -.231E+02 -.490E+02 0.739E+01 0.243E+02 0.516E+02 -.122E+01 -.116E+01 -.268E+01 -.259E-04 -.183E-04 0.453E-04
0.370E+01 -.389E+02 0.263E+02 -.218E+01 0.421E+02 -.294E+02 -.200E+01 -.273E+01 0.323E+01 0.160E-04 0.566E-04 0.299E-04
-.810E+01 -.288E+02 0.458E+02 0.777E+01 0.300E+02 -.482E+02 -.311E+00 -.106E+01 0.283E+01 -.988E-05 0.119E-03 -.147E-04
-.390E+02 -.336E+02 -.188E+02 0.410E+02 0.351E+02 0.205E+02 -.208E+01 -.154E+01 -.176E+01 -.295E-04 0.580E-04 0.601E-06
0.309E+02 -.317E+02 -.165E+01 -.333E+02 0.303E+02 0.436E+01 0.253E+01 0.248E+01 -.331E+01 0.252E-04 0.179E-03 -.293E-04
-----------------------------------------------------------------------------------------------
0.298E+01 -.173E+02 -.971E+01 0.426E-13 0.604E-13 0.119E-12 -.298E+01 0.173E+02 0.970E+01 0.811E-03 -.227E-03 0.355E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69889 2.23495 4.89651 -0.161477 -0.113942 0.050604
5.44577 4.70350 4.08621 0.433807 -0.342172 -0.242489
3.25591 3.53220 6.79616 -0.053526 0.204379 0.123200
3.64721 5.85367 5.45861 0.097309 -0.288030 0.164199
3.31039 2.24179 5.78275 -0.005253 -0.157047 -0.118789
5.94392 3.20311 4.44460 0.157055 -0.091054 0.000380
2.95036 5.15306 6.78770 0.267463 0.054465 -0.326499
4.98476 6.20978 4.47724 -0.092927 -0.339294 0.379440
3.27053 1.01850 6.62787 0.037619 0.007692 -0.060123
2.15687 2.31085 4.84181 -0.004473 -0.040203 -0.009928
6.54700 2.69620 3.19153 0.059305 -0.278393 0.035338
6.89033 3.30789 5.57998 0.205497 -0.124335 0.087036
1.47839 5.40336 6.71560 0.126554 -0.035098 -0.054475
3.52678 5.70616 8.04729 0.007540 0.001785 -0.106476
3.67160 7.91868 4.31482 -0.485224 0.450781 0.192955
5.05525 6.79184 3.08269 -0.642345 0.113529 0.479258
5.97064 6.94465 5.32749 -0.129874 -0.028959 0.006922
3.29625 7.49501 4.85174 0.182949 1.005897 -0.600553
-----------------------------------------------------------------------------------
total drift: 0.007991 0.009608 0.000574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3328611890 eV
energy without entropy= -90.3479080960 energy(sigma->0) = -90.33787682
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.236 2.998 0.005 4.239
3 1.238 2.969 0.005 4.213
4 1.235 2.965 0.004 4.205
5 0.673 0.957 0.305 1.935
6 0.674 0.972 0.320 1.967
7 0.670 0.944 0.298 1.912
8 0.667 0.925 0.297 1.889
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.160
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.71 1.24 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.359
User time (sec): 157.547
System time (sec): 0.812
Elapsed time (sec): 158.543
Maximum memory used (kb): 887388.
Average memory used (kb): N/A
Minor page faults: 176991
Major page faults: 0
Voluntary context switches: 2900