iterations/neb0_image05_iter252_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 08:16:05
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 0.471 0.261 0.490- 6 1.64 5 1.65
2 0.587 0.503 0.519- 6 1.65 8 1.66
3 0.260 0.365 0.622- 5 1.63 7 1.65
4 0.170 0.603 0.528- 18 0.97 7 1.66
5 0.324 0.229 0.559- 10 1.49 9 1.50 3 1.63 1 1.65
6 0.609 0.347 0.472- 12 1.48 11 1.49 1 1.64 2 1.65
7 0.237 0.525 0.658- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.576 0.657 0.456- 17 1.49 15 1.49 16 1.51 2 1.66
9 0.339 0.129 0.669- 5 1.50
10 0.237 0.181 0.448- 5 1.49
11 0.648 0.340 0.328- 6 1.49
12 0.715 0.287 0.557- 6 1.48
13 0.136 0.534 0.768- 7 1.50
14 0.365 0.590 0.696- 7 1.49
15 0.521 0.752 0.557- 8 1.49
16 0.481 0.650 0.340- 8 1.51
17 0.710 0.708 0.416- 8 1.49
18 0.225 0.612 0.448- 4 0.97
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)
0.470964060 0.260586920 0.490225080
0.586776060 0.503142950 0.518932960
0.260353310 0.365078810 0.622404880
0.169683770 0.603144940 0.527828880
0.324493310 0.229279870 0.558757110
0.609267720 0.347034570 0.472163430
0.236718830 0.524698980 0.657576390
0.575961800 0.656805630 0.456062780
0.339334710 0.128591590 0.668641500
0.236810190 0.181424100 0.448306210
0.648022250 0.340180730 0.328120320
0.714956300 0.287342910 0.557300810
0.135917380 0.534243430 0.768042240
0.364650820 0.589523280 0.696151420
0.520707170 0.751602470 0.557068790
0.480584340 0.650257900 0.339557670
0.709762180 0.707738640 0.415762240
0.225121850 0.611840390 0.448155470
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)
0.47096406 0.26058692 0.49022508
0.58677606 0.50314295 0.51893296
0.26035331 0.36507881 0.62240488
0.16968377 0.60314494 0.52782888
0.32449331 0.22927987 0.55875711
0.60926772 0.34703457 0.47216343
0.23671883 0.52469898 0.65757639
0.57596180 0.65680563 0.45606278
0.33933471 0.12859159 0.66864150
0.23681019 0.18142410 0.44830621
0.64802225 0.34018073 0.32812032
0.71495630 0.28734291 0.55730081
0.13591738 0.53424343 0.76804224
0.36465082 0.58952328 0.69615142
0.52070717 0.75160247 0.55706879
0.48058434 0.65025790 0.33955767
0.70976218 0.70773864 0.41576224
0.22512185 0.61184039 0.44815547
position of ions in cartesian coordinates (Angst):
4.70964060 2.60586920 4.90225080
5.86776060 5.03142950 5.18932960
2.60353310 3.65078810 6.22404880
1.69683770 6.03144940 5.27828880
3.24493310 2.29279870 5.58757110
6.09267720 3.47034570 4.72163430
2.36718830 5.24698980 6.57576390
5.75961800 6.56805630 4.56062780
3.39334710 1.28591590 6.68641500
2.36810190 1.81424100 4.48306210
6.48022250 3.40180730 3.28120320
7.14956300 2.87342910 5.57300810
1.35917380 5.34243430 7.68042240
3.64650820 5.89523280 6.96151420
5.20707170 7.51602470 5.57068790
4.80584340 6.50257900 3.39557670
7.09762180 7.07738640 4.15762240
2.25121850 6.11840390 4.48155470
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3668205E+03 (-0.1429594E+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 = 897.34505229
-Hartree energ DENC = -2693.67988278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79535268
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00295863
eigenvalues EBANDS = -269.36782725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.82047157 eV
energy without entropy = 366.81751294 energy(sigma->0) = 366.81948536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3630815E+03 (-0.3490183E+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 = 897.34505229
-Hartree energ DENC = -2693.67988278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79535268
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00153619
eigenvalues EBANDS = -632.44788821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.73898818 eV
energy without entropy = 3.73745198 energy(sigma->0) = 3.73847611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9937547E+02 (-0.9903653E+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 = 897.34505229
-Hartree energ DENC = -2693.67988278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79535268
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01682536
eigenvalues EBANDS = -731.83864395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63647841 eV
energy without entropy = -95.65330376 energy(sigma->0) = -95.64208686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4468850E+01 (-0.4458383E+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 = 897.34505229
-Hartree energ DENC = -2693.67988278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79535268
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02109579
eigenvalues EBANDS = -736.31176433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10532835 eV
energy without entropy = -100.12642414 energy(sigma->0) = -100.11236028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8545761E-01 (-0.8541523E-01)
number of electron 50.0000157 magnetization
augmentation part 2.6709319 magnetization
Broyden mixing:
rms(total) = 0.22093E+01 rms(broyden)= 0.22082E+01
rms(prec ) = 0.27208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2693.67988278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79535268
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02076826
eigenvalues EBANDS = -736.39689441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19078596 eV
energy without entropy = -100.21155422 energy(sigma->0) = -100.19770872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8590538E+01 (-0.3117132E+01)
number of electron 50.0000134 magnetization
augmentation part 2.1038757 magnetization
Broyden mixing:
rms(total) = 0.11615E+01 rms(broyden)= 0.11611E+01
rms(prec ) = 0.12951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2796.27368082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54016958
PAW double counting = 3086.36429236 -3024.76621452
entropy T*S EENTRO = 0.02468520
eigenvalues EBANDS = -630.46970333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60024804 eV
energy without entropy = -91.62493324 energy(sigma->0) = -91.60847644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8108607E+00 (-0.1747674E+00)
number of electron 50.0000131 magnetization
augmentation part 2.0208253 magnetization
Broyden mixing:
rms(total) = 0.48181E+00 rms(broyden)= 0.48174E+00
rms(prec ) = 0.58785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
1.1335 1.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2821.77362042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58472627
PAW double counting = 4667.63476145 -4606.12944102
entropy T*S EENTRO = 0.02256336
eigenvalues EBANDS = -606.10858045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78938732 eV
energy without entropy = -90.81195067 energy(sigma->0) = -90.79690844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3756957E+00 (-0.5397075E-01)
number of electron 50.0000131 magnetization
augmentation part 2.0425105 magnetization
Broyden mixing:
rms(total) = 0.16667E+00 rms(broyden)= 0.16666E+00
rms(prec ) = 0.22819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.1949 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2836.96025869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.82682306
PAW double counting = 5377.12622864 -5315.62719441
entropy T*S EENTRO = 0.02151791
eigenvalues EBANDS = -591.78101161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41369160 eV
energy without entropy = -90.43520951 energy(sigma->0) = -90.42086424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8710718E-01 (-0.1274376E-01)
number of electron 50.0000131 magnetization
augmentation part 2.0454998 magnetization
Broyden mixing:
rms(total) = 0.43077E-01 rms(broyden)= 0.43052E-01
rms(prec ) = 0.87302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
2.3771 1.1053 1.1053 1.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2852.80769690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83845986
PAW double counting = 5673.40553959 -5611.96428983
entropy T*S EENTRO = 0.02339758
eigenvalues EBANDS = -576.80219821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32658442 eV
energy without entropy = -90.34998200 energy(sigma->0) = -90.33438361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8539409E-02 (-0.4091769E-02)
number of electron 50.0000130 magnetization
augmentation part 2.0356289 magnetization
Broyden mixing:
rms(total) = 0.32271E-01 rms(broyden)= 0.32245E-01
rms(prec ) = 0.58914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.2220 2.2220 0.9535 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2861.03456631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18569216
PAW double counting = 5707.79590238 -5646.36917909
entropy T*S EENTRO = 0.02656255
eigenvalues EBANDS = -568.90266020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31804501 eV
energy without entropy = -90.34460756 energy(sigma->0) = -90.32689919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2707992E-02 (-0.9128156E-03)
number of electron 50.0000131 magnetization
augmentation part 2.0400630 magnetization
Broyden mixing:
rms(total) = 0.15755E-01 rms(broyden)= 0.15735E-01
rms(prec ) = 0.36029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.4213 2.2473 0.9740 0.9740 1.1164 1.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2862.16338466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12595561
PAW double counting = 5650.05912655 -5588.59558061
entropy T*S EENTRO = 0.02521850
eigenvalues EBANDS = -567.75229188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32075300 eV
energy without entropy = -90.34597150 energy(sigma->0) = -90.32915917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1122913E-02 (-0.4392508E-03)
number of electron 50.0000131 magnetization
augmentation part 2.0406574 magnetization
Broyden mixing:
rms(total) = 0.12987E-01 rms(broyden)= 0.12983E-01
rms(prec ) = 0.27382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
2.6055 2.6055 0.9224 1.1245 1.1245 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2864.37154985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20395487
PAW double counting = 5658.06579820 -5596.60002905
entropy T*S EENTRO = 0.02534969
eigenvalues EBANDS = -565.62560326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32187591 eV
energy without entropy = -90.34722560 energy(sigma->0) = -90.33032581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.2785341E-02 (-0.2640206E-03)
number of electron 50.0000130 magnetization
augmentation part 2.0395489 magnetization
Broyden mixing:
rms(total) = 0.84784E-02 rms(broyden)= 0.84740E-02
rms(prec ) = 0.17352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
2.9253 2.5892 1.4265 1.0300 1.0300 1.0929 1.0929 0.8542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2866.26923711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23729593
PAW double counting = 5648.54391475 -5587.07258151
entropy T*S EENTRO = 0.02538057
eigenvalues EBANDS = -563.76963738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32466126 eV
energy without entropy = -90.35004182 energy(sigma->0) = -90.33312144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.3549421E-02 (-0.6878900E-04)
number of electron 50.0000130 magnetization
augmentation part 2.0393484 magnetization
Broyden mixing:
rms(total) = 0.65940E-02 rms(broyden)= 0.65930E-02
rms(prec ) = 0.11763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
3.6433 2.4705 2.4705 1.1789 1.1789 0.9751 0.9751 0.9877 0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2867.18114783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24405043
PAW double counting = 5648.28700499 -5586.81201333
entropy T*S EENTRO = 0.02546958
eigenvalues EBANDS = -562.87177801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32821068 eV
energy without entropy = -90.35368025 energy(sigma->0) = -90.33670053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3118191E-02 (-0.7636646E-04)
number of electron 50.0000130 magnetization
augmentation part 2.0386142 magnetization
Broyden mixing:
rms(total) = 0.32662E-02 rms(broyden)= 0.32641E-02
rms(prec ) = 0.61211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7388
4.9741 2.6470 2.2178 1.5206 1.0120 1.0120 1.1025 1.1025 0.8999 0.8999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2868.24407507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27057965
PAW double counting = 5654.25926354 -5592.78622890
entropy T*S EENTRO = 0.02552993
eigenvalues EBANDS = -561.83660151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33132887 eV
energy without entropy = -90.35685879 energy(sigma->0) = -90.33983884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1901965E-02 (-0.2891419E-04)
number of electron 50.0000130 magnetization
augmentation part 2.0391429 magnetization
Broyden mixing:
rms(total) = 0.26421E-02 rms(broyden)= 0.26401E-02
rms(prec ) = 0.43060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
5.4306 2.7323 2.5017 1.0274 1.0274 1.2825 1.2825 1.2256 1.2256 0.9179
0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2868.26770963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25508821
PAW double counting = 5647.91650925 -5586.44195798
entropy T*S EENTRO = 0.02540316
eigenvalues EBANDS = -561.80076733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33323083 eV
energy without entropy = -90.35863400 energy(sigma->0) = -90.34169855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.1202116E-02 (-0.1964291E-04)
number of electron 50.0000130 magnetization
augmentation part 2.0391985 magnetization
Broyden mixing:
rms(total) = 0.19269E-02 rms(broyden)= 0.19251E-02
rms(prec ) = 0.27817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7954
6.0030 2.7850 2.5060 1.6823 1.6823 1.0081 1.0081 1.1347 1.1347 0.9479
0.8266 0.8266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2868.34455498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25416235
PAW double counting = 5650.78047391 -5589.30648694
entropy T*S EENTRO = 0.02556192
eigenvalues EBANDS = -561.72379270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33443295 eV
energy without entropy = -90.35999487 energy(sigma->0) = -90.34295359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2828718E-03 (-0.9445387E-05)
number of electron 50.0000130 magnetization
augmentation part 2.0390125 magnetization
Broyden mixing:
rms(total) = 0.24207E-02 rms(broyden)= 0.24196E-02
rms(prec ) = 0.32844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8019
6.5968 3.0950 2.5160 1.8780 1.4498 1.1140 1.1140 0.9049 0.9049 0.9619
0.9619 0.9635 0.9635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2868.36551211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25412540
PAW double counting = 5650.97208771 -5589.49847393
entropy T*S EENTRO = 0.02559051
eigenvalues EBANDS = -561.70273688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33471582 eV
energy without entropy = -90.36030633 energy(sigma->0) = -90.34324599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1626191E-03 (-0.5252634E-05)
number of electron 50.0000130 magnetization
augmentation part 2.0390930 magnetization
Broyden mixing:
rms(total) = 0.62986E-03 rms(broyden)= 0.62710E-03
rms(prec ) = 0.96920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8296
7.2508 3.3490 2.4916 2.2470 1.0307 1.0307 1.0110 1.0110 1.0873 1.0873
1.0723 1.0475 1.0475 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2868.35099863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25203935
PAW double counting = 5650.25112875 -5588.77713575
entropy T*S EENTRO = 0.02549045
eigenvalues EBANDS = -561.71560609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33487844 eV
energy without entropy = -90.36036889 energy(sigma->0) = -90.34337526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1149732E-03 (-0.2238732E-05)
number of electron 50.0000130 magnetization
augmentation part 2.0390874 magnetization
Broyden mixing:
rms(total) = 0.45875E-03 rms(broyden)= 0.45800E-03
rms(prec ) = 0.66864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
7.3081 3.5520 2.4865 2.4865 1.5896 1.5896 0.9697 0.9697 1.1307 1.1307
0.9696 0.8902 0.8902 0.9568 0.9568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2868.33741293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25131029
PAW double counting = 5650.09963436 -5588.62554908
entropy T*S EENTRO = 0.02548500
eigenvalues EBANDS = -561.72866454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33499341 eV
energy without entropy = -90.36047841 energy(sigma->0) = -90.34348841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.9985889E-04 (-0.2029992E-05)
number of electron 50.0000130 magnetization
augmentation part 2.0391097 magnetization
Broyden mixing:
rms(total) = 0.70795E-03 rms(broyden)= 0.70759E-03
rms(prec ) = 0.93988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9125
7.7731 4.4203 2.6626 2.6626 1.6961 1.4290 1.0007 1.0007 0.9944 0.9944
1.1669 1.1669 0.9765 0.9001 0.9001 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2868.31733037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25063738
PAW double counting = 5649.93347097 -5588.45906155
entropy T*S EENTRO = 0.02547598
eigenvalues EBANDS = -561.74848917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33509327 eV
energy without entropy = -90.36056925 energy(sigma->0) = -90.34358527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1153453E-04 (-0.2080683E-06)
number of electron 50.0000130 magnetization
augmentation part 2.0390928 magnetization
Broyden mixing:
rms(total) = 0.31270E-03 rms(broyden)= 0.31236E-03
rms(prec ) = 0.40460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
7.8192 4.5228 2.6774 2.4287 1.8230 1.0250 1.0250 1.0181 1.0181 1.2064
1.2064 1.2681 1.0537 0.9908 0.8051 0.8381 0.8381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2868.32478001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25118434
PAW double counting = 5650.15952636 -5588.68528998
entropy T*S EENTRO = 0.02550401
eigenvalues EBANDS = -561.74145301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33510481 eV
energy without entropy = -90.36060882 energy(sigma->0) = -90.34360614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2285994E-05 (-0.4113616E-06)
number of electron 50.0000130 magnetization
augmentation part 2.0390928 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.34505229
-Hartree energ DENC = -2868.33109882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25151193
PAW double counting = 5650.23078771 -5588.75663794
entropy T*S EENTRO = 0.02550278
eigenvalues EBANDS = -561.73537624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33510709 eV
energy without entropy = -90.36060987 energy(sigma->0) = -90.34360802
--------------------------------------------------------------------------------------------------------
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 -79.7533 2 -79.7661 3 -79.5675 4 -79.4238 5 -93.1637
6 -93.2027 7 -92.8388 8 -92.9273 9 -39.7348 10 -39.6865
11 -39.7519 12 -39.7478 13 -39.3523 14 -39.3662 15 -39.8246
16 -39.8736 17 -39.8802 18 -43.7580
E-fermi : -5.7928 XC(G=0): -2.6443 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.9199 2.00000
3 -23.6222 2.00000
4 -23.2771 2.00000
5 -14.1045 2.00000
6 -13.3915 2.00000
7 -12.5060 2.00000
8 -11.5770 2.00000
9 -10.5717 2.00000
10 -9.6621 2.00000
11 -9.5734 2.00000
12 -9.2506 2.00000
13 -8.8973 2.00000
14 -8.7379 2.00000
15 -8.4313 2.00000
16 -8.0479 2.00000
17 -7.8006 2.00000
18 -7.7033 2.00000
19 -7.2371 2.00000
20 -6.8621 2.00000
21 -6.7221 2.00000
22 -6.5707 2.00000
23 -6.2951 2.00220
24 -5.9985 2.05567
25 -5.9400 1.94353
26 -0.1042 0.00000
27 0.0624 0.00000
28 0.3458 0.00000
29 0.5899 0.00000
30 0.6751 0.00000
31 1.3308 0.00000
32 1.4020 0.00000
33 1.5254 0.00000
34 1.6834 0.00000
35 1.7409 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1559 2.00000
2 -23.9205 2.00000
3 -23.6226 2.00000
4 -23.2777 2.00000
5 -14.1047 2.00000
6 -13.3919 2.00000
7 -12.5065 2.00000
8 -11.5770 2.00000
9 -10.5726 2.00000
10 -9.6610 2.00000
11 -9.5726 2.00000
12 -9.2500 2.00000
13 -8.9022 2.00000
14 -8.7390 2.00000
15 -8.4305 2.00000
16 -8.0539 2.00000
17 -7.7981 2.00000
18 -7.6989 2.00000
19 -7.2390 2.00000
20 -6.8656 2.00000
21 -6.7223 2.00000
22 -6.5726 2.00000
23 -6.2961 2.00215
24 -5.9982 2.05544
25 -5.9420 1.94979
26 -0.0326 0.00000
27 0.2150 0.00000
28 0.3300 0.00000
29 0.5699 0.00000
30 0.8281 0.00000
31 0.9213 0.00000
32 1.2605 0.00000
33 1.5402 0.00000
34 1.6093 0.00000
35 1.6995 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1559 2.00000
2 -23.9203 2.00000
3 -23.6227 2.00000
4 -23.2776 2.00000
5 -14.1044 2.00000
6 -13.3920 2.00000
7 -12.5073 2.00000
8 -11.5770 2.00000
9 -10.5682 2.00000
10 -9.6703 2.00000
11 -9.5712 2.00000
12 -9.2498 2.00000
13 -8.8952 2.00000
14 -8.7396 2.00000
15 -8.4347 2.00000
16 -8.0539 2.00000
17 -7.8011 2.00000
18 -7.6997 2.00000
19 -7.2376 2.00000
20 -6.8583 2.00000
21 -6.7259 2.00000
22 -6.5701 2.00000
23 -6.2980 2.00206
24 -5.9979 2.05514
25 -5.9378 1.93642
26 -0.0869 0.00000
27 0.1453 0.00000
28 0.5316 0.00000
29 0.5323 0.00000
30 0.6400 0.00000
31 1.0245 0.00000
32 1.3388 0.00000
33 1.4817 0.00000
34 1.6196 0.00000
35 1.7039 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1559 2.00000
2 -23.9205 2.00000
3 -23.6227 2.00000
4 -23.2777 2.00000
5 -14.1047 2.00000
6 -13.3917 2.00000
7 -12.5064 2.00000
8 -11.5776 2.00000
9 -10.5719 2.00000
10 -9.6624 2.00000
11 -9.5737 2.00000
12 -9.2510 2.00000
13 -8.8977 2.00000
14 -8.7385 2.00000
15 -8.4319 2.00000
16 -8.0485 2.00000
17 -7.8012 2.00000
18 -7.7040 2.00000
19 -7.2377 2.00000
20 -6.8631 2.00000
21 -6.7226 2.00000
22 -6.5716 2.00000
23 -6.2959 2.00216
24 -5.9992 2.05630
25 -5.9408 1.94597
26 -0.1049 0.00000
27 0.0710 0.00000
28 0.4709 0.00000
29 0.6600 0.00000
30 0.7320 0.00000
31 0.9401 0.00000
32 1.3823 0.00000
33 1.4797 0.00000
34 1.6215 0.00000
35 1.6742 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1557 2.00000
2 -23.9204 2.00000
3 -23.6228 2.00000
4 -23.2776 2.00000
5 -14.1043 2.00000
6 -13.3921 2.00000
7 -12.5073 2.00000
8 -11.5765 2.00000
9 -10.5687 2.00000
10 -9.6687 2.00000
11 -9.5701 2.00000
12 -9.2488 2.00000
13 -8.8995 2.00000
14 -8.7403 2.00000
15 -8.4331 2.00000
16 -8.0595 2.00000
17 -7.7981 2.00000
18 -7.6946 2.00000
19 -7.2388 2.00000
20 -6.8607 2.00000
21 -6.7255 2.00000
22 -6.5712 2.00000
23 -6.2982 2.00205
24 -5.9967 2.05401
25 -5.9393 1.94136
26 -0.0079 0.00000
27 0.2506 0.00000
28 0.4910 0.00000
29 0.6157 0.00000
30 0.7107 0.00000
31 1.0457 0.00000
32 1.2270 0.00000
33 1.2794 0.00000
34 1.4062 0.00000
35 1.5521 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1557 2.00000
2 -23.9204 2.00000
3 -23.6226 2.00000
4 -23.2778 2.00000
5 -14.1043 2.00000
6 -13.3920 2.00000
7 -12.5073 2.00000
8 -11.5771 2.00000
9 -10.5681 2.00000
10 -9.6702 2.00000
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13 -8.8951 2.00000
14 -8.7396 2.00000
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16 -8.0539 2.00000
17 -7.8010 2.00000
18 -7.6995 2.00000
19 -7.2376 2.00000
20 -6.8584 2.00000
21 -6.7256 2.00000
22 -6.5703 2.00000
23 -6.2981 2.00206
24 -5.9978 2.05506
25 -5.9378 1.93645
26 -0.0857 0.00000
27 0.1214 0.00000
28 0.5492 0.00000
29 0.7192 0.00000
30 0.8148 0.00000
31 0.9778 0.00000
32 1.1003 0.00000
33 1.3524 0.00000
34 1.4226 0.00000
35 1.5989 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1557 2.00000
2 -23.9206 2.00000
3 -23.6225 2.00000
4 -23.2776 2.00000
5 -14.1047 2.00000
6 -13.3919 2.00000
7 -12.5064 2.00000
8 -11.5770 2.00000
9 -10.5726 2.00000
10 -9.6610 2.00000
11 -9.5726 2.00000
12 -9.2500 2.00000
13 -8.9021 2.00000
14 -8.7392 2.00000
15 -8.4305 2.00000
16 -8.0540 2.00000
17 -7.7980 2.00000
18 -7.6987 2.00000
19 -7.2389 2.00000
20 -6.8657 2.00000
21 -6.7222 2.00000
22 -6.5725 2.00000
23 -6.2961 2.00215
24 -5.9981 2.05534
25 -5.9420 1.94977
26 -0.0341 0.00000
27 0.1822 0.00000
28 0.4661 0.00000
29 0.5929 0.00000
30 0.9317 0.00000
31 1.0114 0.00000
32 1.0962 0.00000
33 1.2862 0.00000
34 1.5188 0.00000
35 1.6216 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1553 2.00000
2 -23.9201 2.00000
3 -23.6223 2.00000
4 -23.2773 2.00000
5 -14.1042 2.00000
6 -13.3920 2.00000
7 -12.5071 2.00000
8 -11.5761 2.00000
9 -10.5684 2.00000
10 -9.6684 2.00000
11 -9.5698 2.00000
12 -9.2484 2.00000
13 -8.8992 2.00000
14 -8.7399 2.00000
15 -8.4330 2.00000
16 -8.0590 2.00000
17 -7.7974 2.00000
18 -7.6941 2.00000
19 -7.2383 2.00000
20 -6.8604 2.00000
21 -6.7245 2.00000
22 -6.5707 2.00000
23 -6.2976 2.00208
24 -5.9962 2.05357
25 -5.9386 1.93926
26 -0.0015 0.00000
27 0.1959 0.00000
28 0.5368 0.00000
29 0.7379 0.00000
30 0.8956 0.00000
31 1.0704 0.00000
32 1.1713 0.00000
33 1.2175 0.00000
34 1.2685 0.00000
35 1.4786 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
13.692 -16.778 -0.026 -0.024 0.002 0.033 0.031 -0.003
-16.778 20.588 0.034 0.031 -0.003 -0.042 -0.039 0.003
-0.026 0.034 -10.265 0.012 -0.056 12.682 -0.016 0.075
-0.024 0.031 0.012 -10.250 0.043 -0.016 12.662 -0.057
0.002 -0.003 -0.056 0.043 -10.369 0.075 -0.057 12.821
0.033 -0.042 12.682 -0.016 0.075 -15.589 0.021 -0.100
0.031 -0.039 -0.016 12.662 -0.057 0.021 -15.562 0.076
-0.003 0.003 0.075 -0.057 12.821 -0.100 0.076 -15.775
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.094 0.082 -0.009 0.038 0.033 -0.004
0.575 0.139 0.086 0.079 -0.007 0.017 0.015 -0.002
0.094 0.086 2.272 -0.025 0.111 0.284 -0.016 0.077
0.082 0.079 -0.025 2.249 -0.083 -0.016 0.263 -0.059
-0.009 -0.007 0.111 -0.083 2.493 0.076 -0.059 0.428
0.038 0.017 0.284 -0.016 0.076 0.040 -0.005 0.022
0.033 0.015 -0.016 0.263 -0.059 -0.005 0.035 -0.016
-0.004 -0.002 0.077 -0.059 0.428 0.022 -0.016 0.082
------------------------ 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 688.97860 938.07307 -729.70860 -62.99149 -41.89549 -352.32983
Hartree 1361.34868 1386.68556 120.28958 -40.93908 -25.45200 -235.06482
E(xc) -203.98763 -203.40792 -204.14535 -0.06406 -0.04900 -0.36838
Local -2632.99133 -2885.79264 27.48038 101.42422 64.37091 570.26543
n-local 16.08979 16.01275 16.83599 0.47546 -0.05248 0.22896
augment 7.56345 7.01651 7.18857 0.03569 0.16922 0.89387
Kinetic 752.29739 729.46597 750.77258 1.76156 2.68861 16.44756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1679946 -4.4136527 -3.7537868 -0.2977100 -0.2202322 0.0727970
in kB -5.0756892 -7.0714542 -6.0142322 -0.4769842 -0.3528510 0.1166338
external PRESSURE = -6.0537919 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
-----------------------------------------------------------------------------------------------
-.445E+02 0.156E+03 0.794E+02 0.454E+02 -.167E+03 -.893E+02 -.831E+00 0.108E+02 0.101E+02 0.503E-04 -.478E-03 -.316E-04
-.974E+02 -.707E+02 -.600E+02 0.952E+02 0.717E+02 0.812E+02 0.221E+01 -.738E+00 -.213E+02 0.418E-03 -.490E-03 0.312E-03
0.108E+03 0.678E+02 -.101E+03 -.117E+03 -.709E+02 0.107E+03 0.890E+01 0.323E+01 -.581E+01 0.306E-03 -.131E-02 0.233E-03
0.150E+03 -.134E+03 0.631E+02 -.186E+03 0.145E+03 -.556E+02 0.362E+02 -.114E+02 -.762E+01 0.542E-04 -.250E-03 -.173E-03
0.719E+02 0.163E+03 -.872E+01 -.738E+02 -.166E+03 0.859E+01 0.200E+01 0.245E+01 0.986E-01 0.329E-03 -.154E-03 0.191E-03
-.147E+03 0.698E+02 0.587E+02 0.150E+03 -.711E+02 -.600E+02 -.355E+01 0.121E+01 0.125E+01 -.206E-03 0.282E-03 0.215E-03
0.241E+02 -.735E+02 -.143E+03 -.235E+02 0.767E+02 0.145E+03 -.990E+00 -.328E+01 -.217E+01 0.166E-03 -.651E-03 0.208E-03
-.326E+02 -.140E+03 0.580E+02 0.324E+02 0.144E+03 -.594E+02 0.529E-01 -.359E+01 0.138E+01 0.755E-04 -.625E-03 0.140E-03
0.224E+01 0.392E+02 -.341E+02 -.192E+01 -.412E+02 0.363E+02 -.294E+00 0.209E+01 -.230E+01 0.274E-04 -.422E-04 0.940E-04
0.317E+02 0.283E+02 0.329E+02 -.336E+02 -.293E+02 -.352E+02 0.186E+01 0.995E+00 0.236E+01 0.103E-03 -.160E-04 0.288E-04
-.233E+02 0.103E+02 0.482E+02 0.241E+02 -.104E+02 -.512E+02 -.823E+00 0.179E+00 0.302E+01 -.184E-04 -.340E-04 -.137E-04
-.402E+02 0.240E+02 -.204E+02 0.426E+02 -.253E+02 0.223E+02 -.230E+01 0.130E+01 -.184E+01 -.558E-04 0.696E-04 0.185E-04
0.296E+02 -.906E+01 -.437E+02 -.316E+02 0.923E+01 0.458E+02 0.210E+01 -.208E+00 -.232E+01 -.113E-03 -.424E-04 0.161E-03
-.222E+02 -.282E+02 -.343E+02 0.250E+02 0.295E+02 0.351E+02 -.272E+01 -.142E+01 -.842E+00 0.163E-03 0.463E-04 0.999E-04
0.192E+01 -.360E+02 -.198E+02 -.309E+01 0.379E+02 0.220E+02 0.115E+01 -.201E+01 -.211E+01 -.220E-04 0.852E-04 0.248E-04
0.136E+02 -.162E+02 0.408E+02 -.153E+02 0.162E+02 -.431E+02 0.187E+01 0.130E+00 0.232E+01 0.143E-04 -.237E-06 -.565E-04
-.328E+02 -.243E+02 0.160E+02 0.357E+02 0.254E+02 -.169E+02 -.284E+01 -.110E+01 0.820E+00 -.565E-04 -.489E-04 -.448E-04
-.312E+02 -.249E+02 0.866E+02 0.355E+02 0.258E+02 -.932E+02 -.442E+01 -.847E+00 0.679E+01 0.181E-03 -.285E-05 -.214E-03
-----------------------------------------------------------------------------------------------
-.376E+02 0.225E+01 0.182E+02 -.568E-13 -.146E-12 -.142E-13 0.376E+02 -.223E+01 -.182E+02 0.142E-02 -.366E-02 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70964 2.60587 4.90225 0.045575 -0.038537 0.064757
5.86776 5.03143 5.18933 0.088708 0.247469 -0.094646
2.60353 3.65079 6.22405 -0.001169 0.120082 0.182156
1.69684 6.03145 5.27829 0.077573 -0.044698 -0.095876
3.24493 2.29280 5.58757 0.089591 0.234337 -0.036239
6.09268 3.47035 4.72163 -0.088618 -0.086588 -0.022309
2.36719 5.24699 6.57576 -0.315858 -0.077407 0.087564
5.75962 6.56806 4.56063 -0.191970 -0.180594 0.027652
3.39335 1.28592 6.68641 0.029182 0.074943 -0.153799
2.36810 1.81424 4.48306 -0.013706 -0.069648 0.066157
6.48022 3.40181 3.28120 -0.053450 0.056975 0.020444
7.14956 2.87343 5.57301 0.034909 -0.007873 0.093563
1.35917 5.34243 7.68042 0.128861 -0.036728 -0.254802
3.64651 5.89523 6.96151 0.086433 -0.134273 0.002150
5.20707 7.51602 5.57069 -0.013224 -0.142364 0.047568
4.80584 6.50258 3.39558 0.161290 0.101787 0.051517
7.09762 7.07739 4.15762 0.042842 -0.070176 -0.135403
2.25122 6.11840 4.48155 -0.106970 0.053293 0.149547
-----------------------------------------------------------------------------------
total drift: 0.015391 0.018014 0.017597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3351070917 eV
energy without entropy= -90.3606098744 energy(sigma->0) = -90.34360802
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.976 0.004 4.214
2 1.236 2.962 0.005 4.204
3 1.232 2.983 0.004 4.218
4 1.246 2.940 0.011 4.197
5 0.669 0.950 0.310 1.929
6 0.671 0.956 0.307 1.934
7 0.672 0.954 0.295 1.921
8 0.687 0.971 0.196 1.854
9 0.150 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.70 1.13 26.00
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): 162.138
User time (sec): 160.830
System time (sec): 1.308
Elapsed time (sec): 162.490
Maximum memory used (kb): 888300.
Average memory used (kb): N/A
Minor page faults: 183358
Major page faults: 0
Voluntary context switches: 5299