iterations/neb0_image02_iter8_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:49:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.240 0.475- 5 1.63 6 1.64
2 0.561 0.472 0.370- 6 1.67 8 1.70
3 0.332 0.376 0.661- 5 1.65 7 1.66
4 0.286 0.636 0.618- 18 1.08 7 1.57
5 0.329 0.245 0.560- 9 1.48 10 1.48 1 1.63 3 1.65
6 0.603 0.324 0.434- 11 1.49 12 1.49 1 1.64 2 1.67
7 0.271 0.518 0.720- 14 1.49 13 1.51 4 1.57 3 1.66
8 0.516 0.636 0.379- 16 1.49 17 1.51 15 1.55 2 1.70
9 0.320 0.124 0.645- 5 1.48
10 0.214 0.256 0.466- 5 1.48
11 0.673 0.245 0.329- 6 1.49
12 0.688 0.344 0.555- 6 1.49
13 0.123 0.493 0.736- 7 1.51
14 0.343 0.537 0.849- 7 1.49
15 0.384 0.709 0.347- 8 1.55
16 0.600 0.702 0.275- 8 1.49
17 0.567 0.686 0.512- 8 1.51
18 0.334 0.730 0.599- 4 1.08
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)
0.467984090 0.239915080 0.475068720
0.560985120 0.472291570 0.369950350
0.331707480 0.375624840 0.660510180
0.285720010 0.635743020 0.618378700
0.328619880 0.244503300 0.559611670
0.602666910 0.323907210 0.434145840
0.270829470 0.517679410 0.720249860
0.516149590 0.635635410 0.379210350
0.320395980 0.123763980 0.644851890
0.214220980 0.256398930 0.466278000
0.673135140 0.245438840 0.329216880
0.687782550 0.344022380 0.554833610
0.122853610 0.493422210 0.736425460
0.342550680 0.536702620 0.849339180
0.383563720 0.709320500 0.346640730
0.599795870 0.701599760 0.274914890
0.566642110 0.686142880 0.512320510
0.334482950 0.730406010 0.599111180
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)
0.46798409 0.23991508 0.47506872
0.56098512 0.47229157 0.36995035
0.33170748 0.37562484 0.66051018
0.28572001 0.63574302 0.61837870
0.32861988 0.24450330 0.55961167
0.60266691 0.32390721 0.43414584
0.27082947 0.51767941 0.72024986
0.51614959 0.63563541 0.37921035
0.32039598 0.12376398 0.64485189
0.21422098 0.25639893 0.46627800
0.67313514 0.24543884 0.32921688
0.68778255 0.34402238 0.55483361
0.12285361 0.49342221 0.73642546
0.34255068 0.53670262 0.84933918
0.38356372 0.70932050 0.34664073
0.59979587 0.70159976 0.27491489
0.56664211 0.68614288 0.51232051
0.33448295 0.73040601 0.59911118
position of ions in cartesian coordinates (Angst):
4.67984090 2.39915080 4.75068720
5.60985120 4.72291570 3.69950350
3.31707480 3.75624840 6.60510180
2.85720010 6.35743020 6.18378700
3.28619880 2.44503300 5.59611670
6.02666910 3.23907210 4.34145840
2.70829470 5.17679410 7.20249860
5.16149590 6.35635410 3.79210350
3.20395980 1.23763980 6.44851890
2.14220980 2.56398930 4.66278000
6.73135140 2.45438840 3.29216880
6.87782550 3.44022380 5.54833610
1.22853610 4.93422210 7.36425460
3.42550680 5.36702620 8.49339180
3.83563720 7.09320500 3.46640730
5.99795870 7.01599760 2.74914890
5.66642110 6.86142880 5.12320510
3.34482950 7.30406010 5.99111180
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1338
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3645338E+03 (-0.1426167E+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 = 872.06772085
-Hartree energ DENC = -2672.05469626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.58510598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00795003
eigenvalues EBANDS = -267.79714123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.53375737 eV
energy without entropy = 364.52580734 energy(sigma->0) = 364.53110736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3608882E+03 (-0.3478577E+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 = 872.06772085
-Hartree energ DENC = -2672.05469626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.58510598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00327990
eigenvalues EBANDS = -628.68065367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.64557479 eV
energy without entropy = 3.64229490 energy(sigma->0) = 3.64448149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9842668E+02 (-0.9808507E+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 = 872.06772085
-Hartree energ DENC = -2672.05469626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.58510598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03806727
eigenvalues EBANDS = -727.14212276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.78110692 eV
energy without entropy = -94.81917419 energy(sigma->0) = -94.79379601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4515801E+01 (-0.4494282E+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 = 872.06772085
-Hartree energ DENC = -2672.05469626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.58510598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03775140
eigenvalues EBANDS = -731.65760823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.29690826 eV
energy without entropy = -99.33465967 energy(sigma->0) = -99.30949206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9109541E-01 (-0.9103662E-01)
number of electron 50.0000020 magnetization
augmentation part 2.6751388 magnetization
Broyden mixing:
rms(total) = 0.22199E+01 rms(broyden)= 0.22189E+01
rms(prec ) = 0.27372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2672.05469626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.58510598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03758284
eigenvalues EBANDS = -731.74853507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.38800367 eV
energy without entropy = -99.42558651 energy(sigma->0) = -99.40053128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8688649E+01 (-0.3113181E+01)
number of electron 50.0000016 magnetization
augmentation part 2.1048531 magnetization
Broyden mixing:
rms(total) = 0.11535E+01 rms(broyden)= 0.11531E+01
rms(prec ) = 0.12880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2775.10899694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.28347005
PAW double counting = 3093.57015873 -3031.98449708
entropy T*S EENTRO = 0.02203055
eigenvalues EBANDS = -625.18439237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69935502 eV
energy without entropy = -90.72138557 energy(sigma->0) = -90.70669854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8200936E+00 (-0.1800303E+00)
number of electron 50.0000014 magnetization
augmentation part 2.0219813 magnetization
Broyden mixing:
rms(total) = 0.48707E+00 rms(broyden)= 0.48701E+00
rms(prec ) = 0.59521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1237 1.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2799.33923433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.22705982
PAW double counting = 4663.62230700 -4602.14531106
entropy T*S EENTRO = 0.02229773
eigenvalues EBANDS = -601.96925264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87926143 eV
energy without entropy = -89.90155916 energy(sigma->0) = -89.88669400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3892848E+00 (-0.6467082E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0452254 magnetization
Broyden mixing:
rms(total) = 0.16660E+00 rms(broyden)= 0.16659E+00
rms(prec ) = 0.22826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
2.1663 1.0955 1.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2814.05316852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.45056315
PAW double counting = 5381.96585092 -5320.48991713
entropy T*S EENTRO = 0.02062000
eigenvalues EBANDS = -588.08679712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48997666 eV
energy without entropy = -89.51059665 energy(sigma->0) = -89.49684999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8374413E-01 (-0.1320966E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0474052 magnetization
Broyden mixing:
rms(total) = 0.44677E-01 rms(broyden)= 0.44652E-01
rms(prec ) = 0.87719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
2.3699 1.0951 1.0951 1.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2829.63006542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44064477
PAW double counting = 5667.11607263 -5605.69627704
entropy T*S EENTRO = 0.02095687
eigenvalues EBANDS = -573.36043638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40623253 eV
energy without entropy = -89.42718939 energy(sigma->0) = -89.41321815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6738706E-02 (-0.3765212E-02)
number of electron 50.0000016 magnetization
augmentation part 2.0384575 magnetization
Broyden mixing:
rms(total) = 0.31302E-01 rms(broyden)= 0.31290E-01
rms(prec ) = 0.56001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
2.2020 2.2020 0.9168 1.1074 1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2837.44442929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78475720
PAW double counting = 5712.17892319 -5650.77360014
entropy T*S EENTRO = 0.02255693
eigenvalues EBANDS = -565.87057376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39949382 eV
energy without entropy = -89.42205075 energy(sigma->0) = -89.40701280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3944290E-02 (-0.7706500E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0415132 magnetization
Broyden mixing:
rms(total) = 0.11713E-01 rms(broyden)= 0.11707E-01
rms(prec ) = 0.32300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.5764 2.2200 1.0098 1.0098 1.1215 1.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2839.08696911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76294360
PAW double counting = 5660.51319552 -5599.07842881
entropy T*S EENTRO = 0.02226648
eigenvalues EBANDS = -564.23931782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40343811 eV
energy without entropy = -89.42570459 energy(sigma->0) = -89.41086027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2538123E-02 (-0.2956754E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0421155 magnetization
Broyden mixing:
rms(total) = 0.10423E-01 rms(broyden)= 0.10421E-01
rms(prec ) = 0.22669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
2.7127 2.7127 0.9503 1.1844 1.1844 1.1340 1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2841.51126292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83838596
PAW double counting = 5659.16579223 -5597.72363106
entropy T*S EENTRO = 0.02220973
eigenvalues EBANDS = -561.90034221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40597623 eV
energy without entropy = -89.42818597 energy(sigma->0) = -89.41337948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 745
total energy-change (2. order) :-0.3887730E-02 (-0.1890026E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0425979 magnetization
Broyden mixing:
rms(total) = 0.75634E-02 rms(broyden)= 0.75607E-02
rms(prec ) = 0.13814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
3.4002 2.3969 2.1519 0.9257 1.0870 1.0870 1.0494 1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2843.00570798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84261429
PAW double counting = 5642.53287671 -5581.08166236
entropy T*S EENTRO = 0.02286414
eigenvalues EBANDS = -560.42372081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40986396 eV
energy without entropy = -89.43272810 energy(sigma->0) = -89.41748534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2546165E-02 (-0.7252390E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0414743 magnetization
Broyden mixing:
rms(total) = 0.43438E-02 rms(broyden)= 0.43427E-02
rms(prec ) = 0.81170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
4.0491 2.6832 2.2046 0.9270 1.1798 1.1319 1.1319 1.1159 1.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2844.15352916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87876110
PAW double counting = 5654.95141371 -5593.50151284
entropy T*S EENTRO = 0.02290159
eigenvalues EBANDS = -559.31331658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41241013 eV
energy without entropy = -89.43531172 energy(sigma->0) = -89.42004399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2575206E-02 (-0.7991077E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0414427 magnetization
Broyden mixing:
rms(total) = 0.39542E-02 rms(broyden)= 0.39509E-02
rms(prec ) = 0.59705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7673
5.0985 2.6146 2.1902 1.4373 0.9230 1.0301 1.1320 1.1320 1.0576 1.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2844.48565279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87373347
PAW double counting = 5650.98118791 -5589.53112996
entropy T*S EENTRO = 0.02279866
eigenvalues EBANDS = -558.97879467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41498533 eV
energy without entropy = -89.43778399 energy(sigma->0) = -89.42258489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.6921610E-03 (-0.1576280E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0414134 magnetization
Broyden mixing:
rms(total) = 0.19426E-02 rms(broyden)= 0.19418E-02
rms(prec ) = 0.33801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
5.2709 2.5152 2.5152 1.0920 1.0920 1.0943 1.0943 1.1789 1.1789 1.0431
0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2844.56569404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87269997
PAW double counting = 5652.40492564 -5590.95462445
entropy T*S EENTRO = 0.02299241
eigenvalues EBANDS = -558.89884908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41567750 eV
energy without entropy = -89.43866991 energy(sigma->0) = -89.42334163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.6623958E-03 (-0.1471495E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0413715 magnetization
Broyden mixing:
rms(total) = 0.16073E-02 rms(broyden)= 0.16058E-02
rms(prec ) = 0.25711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8433
6.3037 2.9820 2.4281 2.0378 1.0425 1.0425 1.1631 1.1631 1.0969 1.0969
0.9222 0.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2844.64191669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87377589
PAW double counting = 5653.84119840 -5592.39136976
entropy T*S EENTRO = 0.02297712
eigenvalues EBANDS = -558.82387690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41633989 eV
energy without entropy = -89.43931701 energy(sigma->0) = -89.42399893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.5418504E-03 (-0.7882313E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0416013 magnetization
Broyden mixing:
rms(total) = 0.11388E-02 rms(broyden)= 0.11383E-02
rms(prec ) = 0.15869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8555
6.7473 3.4596 2.4953 2.0854 1.0585 1.0585 1.1302 1.1302 1.1377 1.0193
0.9289 0.9355 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2844.58963899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86760164
PAW double counting = 5652.23882064 -5590.78858165
entropy T*S EENTRO = 0.02291382
eigenvalues EBANDS = -558.87086925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41688174 eV
energy without entropy = -89.43979556 energy(sigma->0) = -89.42451968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1365307E-03 (-0.2630755E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0417019 magnetization
Broyden mixing:
rms(total) = 0.76788E-03 rms(broyden)= 0.76733E-03
rms(prec ) = 0.10452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8865
6.9649 3.7769 2.4638 2.4114 1.5612 1.0349 1.0349 1.1320 1.1320 1.0896
1.0896 0.9160 0.9160 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2844.58319363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86702173
PAW double counting = 5652.37143382 -5590.92099104
entropy T*S EENTRO = 0.02293511
eigenvalues EBANDS = -558.87709630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41701827 eV
energy without entropy = -89.43995338 energy(sigma->0) = -89.42466331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1272771E-03 (-0.2558884E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0415982 magnetization
Broyden mixing:
rms(total) = 0.51510E-03 rms(broyden)= 0.51450E-03
rms(prec ) = 0.67675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
7.4084 4.1517 2.6653 2.4183 1.8525 1.0192 1.0192 1.0159 1.0159 1.0957
1.0957 1.0130 1.0130 0.9230 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2844.57983972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86722093
PAW double counting = 5652.77395308 -5591.32381466
entropy T*S EENTRO = 0.02298796
eigenvalues EBANDS = -558.88052519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41714555 eV
energy without entropy = -89.44013351 energy(sigma->0) = -89.42480820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3131835E-04 (-0.5320604E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0415277 magnetization
Broyden mixing:
rms(total) = 0.47450E-03 rms(broyden)= 0.47444E-03
rms(prec ) = 0.59934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9279
7.6789 4.4255 2.7564 2.5873 1.9377 1.0181 1.0181 1.1170 1.1170 1.1547
1.1547 1.2335 1.0149 0.9307 0.8513 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2844.58537489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86775058
PAW double counting = 5653.00223945 -5591.55218428
entropy T*S EENTRO = 0.02297925
eigenvalues EBANDS = -558.87545903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41717687 eV
energy without entropy = -89.44015612 energy(sigma->0) = -89.42483662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2209725E-04 (-0.5275755E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0415216 magnetization
Broyden mixing:
rms(total) = 0.17750E-03 rms(broyden)= 0.17714E-03
rms(prec ) = 0.23265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9022
7.7606 4.5869 2.8495 2.5111 2.0007 1.4227 1.0348 1.0348 1.0980 1.0980
1.1314 1.1314 0.9768 0.9768 0.8727 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2844.57911354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86751078
PAW double counting = 5652.73625770 -5591.28612166
entropy T*S EENTRO = 0.02295625
eigenvalues EBANDS = -558.88156055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41719897 eV
energy without entropy = -89.44015522 energy(sigma->0) = -89.42485105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5529311E-05 (-0.1679617E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0415216 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.06772085
-Hartree energ DENC = -2844.57679953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86739054
PAW double counting = 5652.62034906 -5591.17015953
entropy T*S EENTRO = 0.02295376
eigenvalues EBANDS = -558.88381084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41720449 eV
energy without entropy = -89.44015826 energy(sigma->0) = -89.42485575
--------------------------------------------------------------------------------------------------------
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 -79.6779 2 -79.5360 3 -79.4285 4 -79.9494 5 -93.0945
6 -93.1279 7 -92.8964 8 -92.9864 9 -39.7587 10 -39.7510
11 -39.6296 12 -39.5909 13 -39.2694 14 -39.5017 15 -39.8627
16 -39.2715 17 -39.6866 18 -43.5487
E-fermi : -5.6518 XC(G=0): -2.6606 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1209 2.00000
2 -23.9324 2.00000
3 -23.3321 2.00000
4 -23.1216 2.00000
5 -14.0650 2.00000
6 -13.4543 2.00000
7 -12.7746 2.00000
8 -11.5816 2.00000
9 -10.5133 2.00000
10 -9.7646 2.00000
11 -9.3716 2.00000
12 -9.1793 2.00000
13 -8.8658 2.00000
14 -8.5414 2.00000
15 -8.4249 2.00000
16 -8.0575 2.00000
17 -7.6885 2.00000
18 -7.4463 2.00000
19 -7.1693 2.00000
20 -6.8764 2.00000
21 -6.8678 2.00000
22 -6.3254 2.00002
23 -6.1821 2.00115
24 -5.9729 2.04563
25 -5.7995 1.94536
26 -0.6710 -0.00000
27 -0.0911 0.00000
28 0.3320 0.00000
29 0.5987 0.00000
30 0.7392 0.00000
31 1.0953 0.00000
32 1.3404 0.00000
33 1.4061 0.00000
34 1.4810 0.00000
35 1.7038 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1212 2.00000
2 -23.9329 2.00000
3 -23.3326 2.00000
4 -23.1221 2.00000
5 -14.0653 2.00000
6 -13.4547 2.00000
7 -12.7749 2.00000
8 -11.5821 2.00000
9 -10.5127 2.00000
10 -9.7646 2.00000
11 -9.3739 2.00000
12 -9.1801 2.00000
13 -8.8657 2.00000
14 -8.5408 2.00000
15 -8.4249 2.00000
16 -8.0581 2.00000
17 -7.6900 2.00000
18 -7.4475 2.00000
19 -7.1707 2.00000
20 -6.8778 2.00000
21 -6.8694 2.00000
22 -6.3263 2.00002
23 -6.1829 2.00112
24 -5.9681 2.04783
25 -5.8054 1.96285
26 -0.6595 -0.00000
27 -0.0699 0.00000
28 0.5084 0.00000
29 0.6445 0.00000
30 0.7434 0.00000
31 0.8622 0.00000
32 1.1951 0.00000
33 1.4042 0.00000
34 1.5535 0.00000
35 1.6348 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1213 2.00000
2 -23.9330 2.00000
3 -23.3325 2.00000
4 -23.1222 2.00000
5 -14.0639 2.00000
6 -13.4550 2.00000
7 -12.7776 2.00000
8 -11.5825 2.00000
9 -10.5091 2.00000
10 -9.7634 2.00000
11 -9.3716 2.00000
12 -9.1845 2.00000
13 -8.8649 2.00000
14 -8.5439 2.00000
15 -8.4280 2.00000
16 -8.0590 2.00000
17 -7.6909 2.00000
18 -7.4470 2.00000
19 -7.1714 2.00000
20 -6.8746 2.00000
21 -6.8627 2.00000
22 -6.3272 2.00002
23 -6.1833 2.00111
24 -5.9703 2.04679
25 -5.7969 1.93695
26 -0.6551 -0.00000
27 -0.1360 0.00000
28 0.3930 0.00000
29 0.6256 0.00000
30 0.7103 0.00000
31 1.0088 0.00000
32 1.1649 0.00000
33 1.3927 0.00000
34 1.4585 0.00000
35 1.6566 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1213 2.00000
2 -23.9330 2.00000
3 -23.3325 2.00000
4 -23.1220 2.00000
5 -14.0654 2.00000
6 -13.4544 2.00000
7 -12.7750 2.00000
8 -11.5824 2.00000
9 -10.5130 2.00000
10 -9.7653 2.00000
11 -9.3729 2.00000
12 -9.1794 2.00000
13 -8.8662 2.00000
14 -8.5416 2.00000
15 -8.4249 2.00000
16 -8.0580 2.00000
17 -7.6892 2.00000
18 -7.4473 2.00000
19 -7.1717 2.00000
20 -6.8753 2.00000
21 -6.8687 2.00000
22 -6.3266 2.00002
23 -6.1823 2.00114
24 -5.9734 2.04539
25 -5.8016 1.95174
26 -0.6615 -0.00000
27 -0.0633 0.00000
28 0.4412 0.00000
29 0.5684 0.00000
30 0.7493 0.00000
31 0.9969 0.00000
32 1.1868 0.00000
33 1.4823 0.00000
34 1.5011 0.00000
35 1.6073 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1212 2.00000
2 -23.9330 2.00000
3 -23.3326 2.00000
4 -23.1221 2.00000
5 -14.0638 2.00000
6 -13.4551 2.00000
7 -12.7776 2.00000
8 -11.5824 2.00000
9 -10.5082 2.00000
10 -9.7630 2.00000
11 -9.3736 2.00000
12 -9.1848 2.00000
13 -8.8643 2.00000
14 -8.5427 2.00000
15 -8.4277 2.00000
16 -8.0591 2.00000
17 -7.6916 2.00000
18 -7.4471 2.00000
19 -7.1723 2.00000
20 -6.8753 2.00000
21 -6.8634 2.00000
22 -6.3273 2.00002
23 -6.1834 2.00111
24 -5.9647 2.04942
25 -5.8019 1.95267
26 -0.6513 -0.00000
27 -0.1130 0.00000
28 0.5619 0.00000
29 0.6278 0.00000
30 0.8297 0.00000
31 0.9157 0.00000
32 1.1000 0.00000
33 1.2984 0.00000
34 1.5179 0.00000
35 1.5504 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1212 2.00000
2 -23.9329 2.00000
3 -23.3325 2.00000
4 -23.1222 2.00000
5 -14.0639 2.00000
6 -13.4549 2.00000
7 -12.7775 2.00000
8 -11.5827 2.00000
9 -10.5086 2.00000
10 -9.7637 2.00000
11 -9.3724 2.00000
12 -9.1842 2.00000
13 -8.8647 2.00000
14 -8.5435 2.00000
15 -8.4276 2.00000
16 -8.0590 2.00000
17 -7.6910 2.00000
18 -7.4472 2.00000
19 -7.1730 2.00000
20 -6.8734 2.00000
21 -6.8624 2.00000
22 -6.3276 2.00002
23 -6.1829 2.00112
24 -5.9699 2.04701
25 -5.7977 1.93961
26 -0.6385 -0.00000
27 -0.1381 0.00000
28 0.4375 0.00000
29 0.6914 0.00000
30 0.8099 0.00000
31 0.9166 0.00000
32 1.0389 0.00000
33 1.2888 0.00000
34 1.5688 0.00000
35 1.6971 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1212 2.00000
2 -23.9329 2.00000
3 -23.3325 2.00000
4 -23.1221 2.00000
5 -14.0653 2.00000
6 -13.4545 2.00000
7 -12.7750 2.00000
8 -11.5823 2.00000
9 -10.5121 2.00000
10 -9.7648 2.00000
11 -9.3747 2.00000
12 -9.1798 2.00000
13 -8.8655 2.00000
14 -8.5404 2.00000
15 -8.4245 2.00000
16 -8.0581 2.00000
17 -7.6900 2.00000
18 -7.4476 2.00000
19 -7.1725 2.00000
20 -6.8759 2.00000
21 -6.8691 2.00000
22 -6.3268 2.00002
23 -6.1825 2.00114
24 -5.9678 2.04795
25 -5.8067 1.96661
26 -0.6517 -0.00000
27 -0.0544 0.00000
28 0.5786 0.00000
29 0.6567 0.00000
30 0.8300 0.00000
31 0.9021 0.00000
32 1.2196 0.00000
33 1.2604 0.00000
34 1.4543 0.00000
35 1.5781 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1208 2.00000
2 -23.9325 2.00000
3 -23.3322 2.00000
4 -23.1217 2.00000
5 -14.0637 2.00000
6 -13.4547 2.00000
7 -12.7773 2.00000
8 -11.5823 2.00000
9 -10.5075 2.00000
10 -9.7630 2.00000
11 -9.3740 2.00000
12 -9.1841 2.00000
13 -8.8638 2.00000
14 -8.5420 2.00000
15 -8.4268 2.00000
16 -8.0586 2.00000
17 -7.6913 2.00000
18 -7.4468 2.00000
19 -7.1733 2.00000
20 -6.8734 2.00000
21 -6.8623 2.00000
22 -6.3274 2.00002
23 -6.1825 2.00113
24 -5.9638 2.04982
25 -5.8028 1.95520
26 -0.6366 -0.00000
27 -0.1133 0.00000
28 0.5747 0.00000
29 0.6125 0.00000
30 0.8841 0.00000
31 0.9933 0.00000
32 1.2187 0.00000
33 1.3407 0.00000
34 1.4877 0.00000
35 1.5672 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.678 -16.759 -0.041 -0.022 0.004 0.052 0.027 -0.005
-16.759 20.564 0.052 0.028 -0.005 -0.066 -0.035 0.006
-0.041 0.052 -10.243 0.011 -0.037 12.651 -0.015 0.049
-0.022 0.028 0.011 -10.244 0.060 -0.015 12.653 -0.080
0.004 -0.005 -0.037 0.060 -10.348 0.049 -0.080 12.793
0.052 -0.066 12.651 -0.015 0.049 -15.545 0.020 -0.066
0.027 -0.035 -0.015 12.653 -0.080 0.020 -15.548 0.108
-0.005 0.006 0.049 -0.080 12.793 -0.066 0.108 -15.735
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.147 0.076 -0.014 0.059 0.031 -0.006
0.582 0.142 0.134 0.070 -0.012 0.027 0.014 -0.002
0.147 0.134 2.270 -0.019 0.072 0.279 -0.015 0.050
0.076 0.070 -0.019 2.298 -0.123 -0.014 0.286 -0.082
-0.014 -0.012 0.072 -0.123 2.483 0.050 -0.083 0.423
0.059 0.027 0.279 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.015 0.286 -0.083 -0.004 0.041 -0.023
-0.006 -0.002 0.050 -0.082 0.423 0.014 -0.023 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -46.94622 1041.51316 -122.50126 -78.86772 -52.23052 -595.37902
Hartree 718.70921 1438.84603 687.02428 -60.20768 -17.77357 -431.39626
E(xc) -203.67384 -202.65023 -203.85510 0.01050 -0.03341 -0.35337
Local -1258.76375 -3025.51716 -1158.39288 143.77701 64.50395 1014.15887
n-local 16.08949 16.53005 16.33594 -0.36821 -2.00930 0.32450
augment 7.81323 6.11302 8.31637 -0.24192 0.39849 0.46313
Kinetic 754.57149 707.95737 763.73899 -2.90286 6.37922 11.11093
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6673273 -9.6747071 -1.8006088 1.1991243 -0.7651559 -1.0712160
in kB -7.4778860 -15.5005964 -2.8848946 1.9212098 -1.2259154 -1.7162780
external PRESSURE = -8.6211257 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
-----------------------------------------------------------------------------------------------
-.303E+02 0.179E+03 0.645E+02 0.319E+02 -.196E+03 -.734E+02 -.146E+01 0.167E+02 0.875E+01 -.725E-04 -.460E-03 0.609E-04
-.742E+02 -.477E+02 0.132E+03 0.770E+02 0.461E+02 -.147E+03 -.367E+01 0.220E+01 0.146E+02 0.213E-03 0.298E-03 -.251E-03
0.213E+02 0.539E+02 -.129E+03 -.937E+01 -.557E+02 0.138E+03 -.119E+02 0.178E+01 -.891E+01 -.104E-03 -.120E-03 0.857E-04
0.777E+02 -.160E+03 0.215E+02 -.914E+02 0.158E+03 -.407E+02 0.155E+02 0.732E+01 0.167E+02 -.259E-03 -.595E-04 0.293E-03
0.120E+03 0.132E+03 -.120E+01 -.122E+03 -.134E+03 0.109E+01 0.237E+01 0.231E+01 0.707E+00 -.342E-03 -.124E-03 0.306E-03
-.162E+03 0.615E+02 0.201E+02 0.165E+03 -.633E+02 -.190E+02 -.355E+01 0.256E+01 -.132E+01 0.397E-03 -.187E-03 0.246E-04
0.800E+02 -.244E+02 -.156E+03 -.818E+02 0.255E+02 0.159E+03 0.124E+01 -.331E+01 -.145E+01 0.310E-04 0.192E-03 -.205E-03
0.298E+01 -.123E+03 0.459E+02 0.181E+01 0.131E+03 -.464E+02 -.354E+01 -.760E+01 0.270E+00 0.400E-04 0.444E-03 -.993E-06
0.120E+02 0.424E+02 -.260E+02 -.121E+02 -.452E+02 0.279E+02 0.172E+00 0.258E+01 -.188E+01 -.492E-04 -.605E-04 0.109E-04
0.444E+02 0.121E+02 0.286E+02 -.470E+02 -.119E+02 -.307E+02 0.247E+01 -.279E+00 0.202E+01 -.444E-04 -.428E-04 0.518E-04
-.328E+02 0.275E+02 0.326E+02 0.343E+02 -.291E+02 -.348E+02 -.151E+01 0.170E+01 0.226E+01 0.491E-04 -.819E-04 -.248E-04
-.416E+02 0.256E+01 -.315E+02 0.434E+02 -.209E+01 0.340E+02 -.180E+01 -.421E+00 -.256E+01 0.687E-04 -.203E-04 0.268E-04
0.490E+02 0.187E+01 -.190E+02 -.518E+02 -.223E+01 0.194E+02 0.298E+01 0.503E+00 -.297E+00 -.182E-04 -.119E-04 -.141E-06
-.117E+02 -.104E+02 -.477E+02 0.132E+02 0.109E+02 0.504E+02 -.153E+01 -.346E+00 -.273E+01 -.104E-05 0.245E-04 -.381E-05
0.245E+02 -.264E+02 0.222E+02 -.266E+02 0.267E+02 -.225E+02 0.224E+01 -.147E+01 0.664E+00 0.499E-04 0.747E-04 0.143E-04
-.226E+02 -.271E+02 0.305E+02 0.245E+02 0.284E+02 -.327E+02 -.172E+01 -.139E+01 0.216E+01 -.551E-05 0.656E-04 0.245E-04
-.246E+02 -.284E+02 -.236E+02 0.254E+02 0.293E+02 0.260E+02 -.111E+01 -.976E+00 -.256E+01 -.138E-04 0.568E-04 -.365E-04
-.247E+02 -.822E+02 0.800E+01 0.255E+02 0.834E+02 -.810E+01 -.241E+01 -.492E+01 0.117E+01 -.796E-04 -.106E-03 0.509E-04
-----------------------------------------------------------------------------------------------
0.720E+01 -.169E+02 -.275E+02 -.142E-13 -.142E-13 0.533E-13 -.720E+01 0.169E+02 0.276E+02 -.140E-03 -.117E-03 0.428E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67984 2.39915 4.75069 0.123412 -0.223472 -0.166062
5.60985 4.72292 3.69950 -0.851961 0.572356 0.178624
3.31707 3.75625 6.60510 -0.020684 -0.074772 -0.232421
2.85720 6.35743 6.18379 1.780858 5.334352 -2.581652
3.28620 2.44503 5.59612 -0.005377 0.718916 0.601921
6.02667 3.23907 4.34146 -0.215225 0.750284 -0.272033
2.70829 5.17679 7.20250 -0.473158 -2.200836 1.464088
5.16150 6.35635 3.79210 1.255630 0.081515 -0.253479
3.20396 1.23764 6.44852 -0.020127 -0.180525 -0.010194
2.14221 2.56399 4.66278 -0.109075 -0.055957 -0.112619
6.73135 2.45439 3.29217 -0.044652 0.101502 0.013475
6.87783 3.44022 5.54834 -0.024258 0.042501 -0.025551
1.22854 4.93422 7.36425 0.268764 0.149528 0.094189
3.42551 5.36703 8.49339 -0.034841 0.155678 0.027154
3.83564 7.09320 3.46641 0.193229 -1.196149 0.358405
5.99796 7.01600 2.74915 0.158862 -0.087153 -0.041037
5.66642 6.86143 5.12321 -0.323147 -0.089822 -0.108286
3.34483 7.30406 5.99111 -1.658248 -3.797946 1.065477
-----------------------------------------------------------------------------------
total drift: 0.008212 -0.012935 0.004560
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4172044949 eV
energy without entropy= -89.4401582575 energy(sigma->0) = -89.42485575
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.982 0.005 4.223
2 1.231 2.944 0.004 4.180
3 1.234 2.968 0.004 4.207
4 1.231 2.956 0.006 4.193
5 0.672 0.959 0.308 1.940
6 0.670 0.941 0.296 1.907
7 0.672 0.978 0.341 1.990
8 0.675 0.933 0.182 1.790
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.152 0.001 0.000 0.153
15 0.142 0.001 0.000 0.143
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.120 0.003 0.000 0.124
--------------------------------------------------
tot 9.10 15.67 1.15 25.91
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 165.243
User time (sec): 164.430
System time (sec): 0.812
Elapsed time (sec): 165.397
Maximum memory used (kb): 897256.
Average memory used (kb): N/A
Minor page faults: 149690
Major page faults: 0
Voluntary context switches: 2334