iterations/neb0_image08_iter39_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 22:17:13
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 0.217 0.488- 6 1.63 5 1.64
2 0.553 0.457 0.401- 8 1.64 6 1.64
3 0.332 0.356 0.672- 5 1.64 7 1.64
4 0.365 0.589 0.541- 8 1.65 7 1.66
5 0.334 0.222 0.578- 9 1.47 10 1.48 3 1.64 1 1.64
6 0.601 0.306 0.444- 11 1.47 12 1.48 1 1.63 2 1.64
7 0.297 0.516 0.674- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.504 0.604 0.453- 16 1.49 17 1.51 2 1.64 4 1.65
9 0.335 0.107 0.670- 5 1.47
10 0.217 0.222 0.487- 5 1.48
11 0.662 0.240 0.326- 6 1.47
12 0.698 0.320 0.555- 6 1.48
13 0.149 0.535 0.672- 7 1.49
14 0.349 0.572 0.802- 7 1.49
15 0.332 0.835 0.416- 18 0.74
16 0.484 0.680 0.325- 8 1.49
17 0.606 0.673 0.540- 8 1.51
18 0.320 0.823 0.488- 15 0.74
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)
0.470882600 0.217383960 0.487951310
0.553467090 0.457020630 0.400513990
0.332310420 0.355909890 0.671934480
0.365391890 0.588795490 0.541367180
0.334010450 0.221725100 0.578441510
0.600932620 0.305562250 0.443520050
0.296817040 0.516069870 0.673847060
0.503591370 0.604330390 0.452650920
0.334806370 0.106599590 0.670156190
0.216919570 0.222382120 0.487483050
0.661749100 0.239657090 0.326473190
0.697793700 0.319585560 0.554867220
0.149250450 0.534767070 0.671624750
0.349087020 0.571738240 0.801542040
0.332474510 0.835011080 0.415575850
0.484395970 0.680050760 0.325414640
0.606007520 0.673376540 0.539904820
0.320198450 0.822552340 0.487789770
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)
0.47088260 0.21738396 0.48795131
0.55346709 0.45702063 0.40051399
0.33231042 0.35590989 0.67193448
0.36539189 0.58879549 0.54136718
0.33401045 0.22172510 0.57844151
0.60093262 0.30556225 0.44352005
0.29681704 0.51606987 0.67384706
0.50359137 0.60433039 0.45265092
0.33480637 0.10659959 0.67015619
0.21691957 0.22238212 0.48748305
0.66174910 0.23965709 0.32647319
0.69779370 0.31958556 0.55486722
0.14925045 0.53476707 0.67162475
0.34908702 0.57173824 0.80154204
0.33247451 0.83501108 0.41557585
0.48439597 0.68005076 0.32541464
0.60600752 0.67337654 0.53990482
0.32019845 0.82255234 0.48778977
position of ions in cartesian coordinates (Angst):
4.70882600 2.17383960 4.87951310
5.53467090 4.57020630 4.00513990
3.32310420 3.55909890 6.71934480
3.65391890 5.88795490 5.41367180
3.34010450 2.21725100 5.78441510
6.00932620 3.05562250 4.43520050
2.96817040 5.16069870 6.73847060
5.03591370 6.04330390 4.52650920
3.34806370 1.06599590 6.70156190
2.16919570 2.22382120 4.87483050
6.61749100 2.39657090 3.26473190
6.97793700 3.19585560 5.54867220
1.49250450 5.34767070 6.71624750
3.49087020 5.71738240 8.01542040
3.32474510 8.35011080 4.15575850
4.84395970 6.80050760 3.25414640
6.06007520 6.73376540 5.39904820
3.20198450 8.22552340 4.87789770
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4066 (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) : 0.3763687E+03 (-0.1428426E+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 = 1106.36782282
-Hartree energ DENC = -2896.54512311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24352593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00782475
eigenvalues EBANDS = -266.43018227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.36868611 eV
energy without entropy = 376.36086135 energy(sigma->0) = 376.36607786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3726095E+03 (-0.3587777E+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 = 1106.36782282
-Hartree energ DENC = -2896.54512311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24352593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00572210
eigenvalues EBANDS = -639.03753805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.75922767 eV
energy without entropy = 3.75350557 energy(sigma->0) = 3.75732030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1004747E+03 (-0.1001427E+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 = 1106.36782282
-Hartree energ DENC = -2896.54512311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24352593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01400973
eigenvalues EBANDS = -739.52049789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71544453 eV
energy without entropy = -96.72945427 energy(sigma->0) = -96.72011444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4384123E+01 (-0.4373832E+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 = 1106.36782282
-Hartree energ DENC = -2896.54512311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24352593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01652182
eigenvalues EBANDS = -743.90713267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09956722 eV
energy without entropy = -101.11608904 energy(sigma->0) = -101.10507450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8492492E-01 (-0.8488864E-01)
number of electron 50.0000018 magnetization
augmentation part 2.6996875 magnetization
Broyden mixing:
rms(total) = 0.22759E+01 rms(broyden)= 0.22751E+01
rms(prec ) = 0.27784E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -2896.54512311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24352593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01625487
eigenvalues EBANDS = -743.99179063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18449214 eV
energy without entropy = -101.20074701 energy(sigma->0) = -101.18991043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8659615E+01 (-0.3072801E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1326169 magnetization
Broyden mixing:
rms(total) = 0.11944E+01 rms(broyden)= 0.11941E+01
rms(prec ) = 0.13272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
1.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -2998.48819229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05251417
PAW double counting = 3163.83794226 -3102.23001853
entropy T*S EENTRO = 0.01750346
eigenvalues EBANDS = -638.71760003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52487694 eV
energy without entropy = -92.54238040 energy(sigma->0) = -92.53071143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8778619E+00 (-0.1708588E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0450525 magnetization
Broyden mixing:
rms(total) = 0.48072E+00 rms(broyden)= 0.48065E+00
rms(prec ) = 0.58533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1111 1.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3025.30257250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23931867
PAW double counting = 4898.90547895 -4837.42809949
entropy T*S EENTRO = 0.01574328
eigenvalues EBANDS = -613.07985798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64701505 eV
energy without entropy = -91.66275833 energy(sigma->0) = -91.65226281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3793089E+00 (-0.5550978E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0644972 magnetization
Broyden mixing:
rms(total) = 0.16460E+00 rms(broyden)= 0.16458E+00
rms(prec ) = 0.22443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1921 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3041.07878521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53490027
PAW double counting = 5668.54388816 -5607.07738952
entropy T*S EENTRO = 0.01438600
eigenvalues EBANDS = -598.20767987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26770615 eV
energy without entropy = -91.28209215 energy(sigma->0) = -91.27250149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8459985E-01 (-0.1319987E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0665495 magnetization
Broyden mixing:
rms(total) = 0.43164E-01 rms(broyden)= 0.43140E-01
rms(prec ) = 0.87073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
2.4258 1.0947 1.0947 1.6755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3057.01922277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53618026
PAW double counting = 5975.17462048 -5913.76196869
entropy T*S EENTRO = 0.01419101
eigenvalues EBANDS = -583.12988061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18310630 eV
energy without entropy = -91.19729731 energy(sigma->0) = -91.18783664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9530619E-02 (-0.4257859E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0565164 magnetization
Broyden mixing:
rms(total) = 0.29678E-01 rms(broyden)= 0.29666E-01
rms(prec ) = 0.53788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
2.5110 2.5110 0.9634 1.1745 1.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3066.79434992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91669106
PAW double counting = 5988.18241769 -5926.78367218
entropy T*S EENTRO = 0.01443928
eigenvalues EBANDS = -573.71207564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17357568 eV
energy without entropy = -91.18801497 energy(sigma->0) = -91.17838878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4766662E-02 (-0.1382350E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0641996 magnetization
Broyden mixing:
rms(total) = 0.16556E-01 rms(broyden)= 0.16547E-01
rms(prec ) = 0.31467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
2.6766 2.1237 1.5136 0.9654 1.1693 1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3068.49397137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83369290
PAW double counting = 5901.79970601 -5840.35186862
entropy T*S EENTRO = 0.01443389
eigenvalues EBANDS = -571.98330916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17834235 eV
energy without entropy = -91.19277623 energy(sigma->0) = -91.18315364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2201677E-02 (-0.2361241E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0627692 magnetization
Broyden mixing:
rms(total) = 0.96268E-02 rms(broyden)= 0.96260E-02
rms(prec ) = 0.19942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7771
3.5820 2.5173 2.0372 1.1541 1.1541 0.9525 1.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3071.12573775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93430641
PAW double counting = 5926.04161303 -5864.59760564
entropy T*S EENTRO = 0.01434407
eigenvalues EBANDS = -569.45043817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18054402 eV
energy without entropy = -91.19488810 energy(sigma->0) = -91.18532538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4328081E-02 (-0.2442730E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0606899 magnetization
Broyden mixing:
rms(total) = 0.58744E-02 rms(broyden)= 0.58700E-02
rms(prec ) = 0.10350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
3.7358 2.4615 2.1238 0.9343 1.1052 1.1052 1.0467 1.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.24841750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96072004
PAW double counting = 5924.15838668 -5862.71026189
entropy T*S EENTRO = 0.01429682
eigenvalues EBANDS = -567.36257027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18487211 eV
energy without entropy = -91.19916893 energy(sigma->0) = -91.18963771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2041049E-02 (-0.5754079E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0622019 magnetization
Broyden mixing:
rms(total) = 0.40711E-02 rms(broyden)= 0.40695E-02
rms(prec ) = 0.73273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8860
5.2062 2.5640 2.4164 0.9362 1.1442 1.2374 1.2374 1.1163 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.38317034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95206320
PAW double counting = 5922.42340152 -5860.97347815
entropy T*S EENTRO = 0.01437777
eigenvalues EBANDS = -567.22308117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18691315 eV
energy without entropy = -91.20129092 energy(sigma->0) = -91.19170574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2958783E-02 (-0.6824992E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0607703 magnetization
Broyden mixing:
rms(total) = 0.36208E-02 rms(broyden)= 0.36184E-02
rms(prec ) = 0.51558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
5.7828 2.7087 2.3434 1.7247 0.9551 0.9551 1.0993 1.0993 0.9959 0.9959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.96526159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96433663
PAW double counting = 5931.39126880 -5869.94706307
entropy T*S EENTRO = 0.01441372
eigenvalues EBANDS = -566.65054044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18987194 eV
energy without entropy = -91.20428566 energy(sigma->0) = -91.19467651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7566098E-03 (-0.9593021E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0610234 magnetization
Broyden mixing:
rms(total) = 0.16451E-02 rms(broyden)= 0.16447E-02
rms(prec ) = 0.27890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9437
6.5441 2.9607 2.5219 1.8854 1.1101 1.1101 0.9169 1.0404 1.0404 1.1253
1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.92447402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95729896
PAW double counting = 5927.89224197 -5866.44650001
entropy T*S EENTRO = 0.01438369
eigenvalues EBANDS = -566.68655317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19062855 eV
energy without entropy = -91.20501224 energy(sigma->0) = -91.19542311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.9595161E-03 (-0.1966139E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0614208 magnetization
Broyden mixing:
rms(total) = 0.16564E-02 rms(broyden)= 0.16549E-02
rms(prec ) = 0.22390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9671
7.0167 3.3641 2.5121 2.1855 1.4159 1.0294 1.0294 1.1140 1.1140 0.9122
0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.84892013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95161713
PAW double counting = 5926.03390310 -5864.58709477
entropy T*S EENTRO = 0.01435032
eigenvalues EBANDS = -566.75841774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19158806 eV
energy without entropy = -91.20593839 energy(sigma->0) = -91.19637151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2643286E-03 (-0.2294691E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0614312 magnetization
Broyden mixing:
rms(total) = 0.12288E-02 rms(broyden)= 0.12287E-02
rms(prec ) = 0.15587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
7.3173 3.7782 2.5334 2.4086 1.7545 1.0963 1.0963 1.0788 1.0788 1.0901
1.0901 0.9329 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.80610764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94887192
PAW double counting = 5924.96627535 -5863.51909463
entropy T*S EENTRO = 0.01436390
eigenvalues EBANDS = -566.79913531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19185239 eV
energy without entropy = -91.20621630 energy(sigma->0) = -91.19664036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1328458E-03 (-0.3882482E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0612484 magnetization
Broyden mixing:
rms(total) = 0.45490E-03 rms(broyden)= 0.45331E-03
rms(prec ) = 0.60799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9994
7.4244 4.1612 2.4589 2.4589 1.8381 1.1213 1.1213 1.0995 1.0995 1.1274
1.1274 1.0431 0.9222 0.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.81223362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94986223
PAW double counting = 5925.85327781 -5864.40619095
entropy T*S EENTRO = 0.01437826
eigenvalues EBANDS = -566.79405298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19198524 eV
energy without entropy = -91.20636350 energy(sigma->0) = -91.19677799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3906656E-04 (-0.4163767E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0611992 magnetization
Broyden mixing:
rms(total) = 0.14837E-03 rms(broyden)= 0.14820E-03
rms(prec ) = 0.22829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
7.7059 4.5269 2.7434 2.4768 1.9109 1.0935 1.0935 1.0691 1.0691 1.1749
1.1749 1.2186 0.9305 0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.81846839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95047828
PAW double counting = 5926.11326687 -5864.66633191
entropy T*S EENTRO = 0.01437288
eigenvalues EBANDS = -566.78831606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19202431 eV
energy without entropy = -91.20639719 energy(sigma->0) = -91.19681527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2312030E-04 (-0.2503175E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0611707 magnetization
Broyden mixing:
rms(total) = 0.14757E-03 rms(broyden)= 0.14751E-03
rms(prec ) = 0.19215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0501
7.8601 4.9631 2.7995 2.7761 2.0331 1.6821 1.1125 1.1125 1.1973 1.1973
1.1070 1.1070 0.9205 0.9205 1.0068 1.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.82359398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95083617
PAW double counting = 5926.13478122 -5864.68794133
entropy T*S EENTRO = 0.01437473
eigenvalues EBANDS = -566.78347825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19204743 eV
energy without entropy = -91.20642216 energy(sigma->0) = -91.19683900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.1135604E-04 (-0.1465768E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0611709 magnetization
Broyden mixing:
rms(total) = 0.15885E-03 rms(broyden)= 0.15885E-03
rms(prec ) = 0.19220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0130
7.9336 5.0164 2.9499 2.6177 2.2837 1.7314 1.1103 1.1103 1.2747 1.2747
1.0806 1.0806 1.0641 1.0641 0.9248 0.8840 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.82062487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95069953
PAW double counting = 5925.95724963 -5864.51042016
entropy T*S EENTRO = 0.01437439
eigenvalues EBANDS = -566.78631132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19205878 eV
energy without entropy = -91.20643317 energy(sigma->0) = -91.19685025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1405126E-05 (-0.2761605E-07)
number of electron 50.0000013 magnetization
augmentation part 2.0611709 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.36782282
-Hartree energ DENC = -3073.82108062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95072075
PAW double counting = 5925.86033176 -5864.41350106
entropy T*S EENTRO = 0.01437325
eigenvalues EBANDS = -566.78587827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19206019 eV
energy without entropy = -91.20643343 energy(sigma->0) = -91.19685127
--------------------------------------------------------------------------------------------------------
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 -79.6995 2 -79.6464 3 -79.7695 4 -79.7294 5 -93.1087
6 -93.0683 7 -93.2214 8 -93.1624 9 -39.7248 10 -39.7265
11 -39.7149 12 -39.6611 13 -39.7348 14 -39.7148 15 -40.4091
16 -39.6128 17 -39.5749 18 -40.4327
E-fermi : -5.7407 XC(G=0): -2.5848 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3591 2.00000
2 -23.8134 2.00000
3 -23.7984 2.00000
4 -23.2349 2.00000
5 -14.2733 2.00000
6 -13.0442 2.00000
7 -13.0208 2.00000
8 -11.0237 2.00000
9 -10.3652 2.00000
10 -9.7634 2.00000
11 -9.5723 2.00000
12 -9.2750 2.00000
13 -9.2123 2.00000
14 -8.9080 2.00000
15 -8.7065 2.00000
16 -8.4587 2.00000
17 -8.0989 2.00000
18 -7.7030 2.00000
19 -7.5860 2.00000
20 -7.1443 2.00000
21 -6.9051 2.00000
22 -6.7715 2.00000
23 -6.2399 2.00235
24 -6.1964 2.00588
25 -5.9045 1.98948
26 0.1891 0.00000
27 0.3884 0.00000
28 0.4520 0.00000
29 0.6284 0.00000
30 0.7476 0.00000
31 1.3000 0.00000
32 1.4126 0.00000
33 1.4835 0.00000
34 1.5382 0.00000
35 1.7672 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3595 2.00000
2 -23.8139 2.00000
3 -23.7989 2.00000
4 -23.2354 2.00000
5 -14.2735 2.00000
6 -13.0444 2.00000
7 -13.0213 2.00000
8 -11.0243 2.00000
9 -10.3637 2.00000
10 -9.7650 2.00000
11 -9.5726 2.00000
12 -9.2757 2.00000
13 -9.2132 2.00000
14 -8.9081 2.00000
15 -8.7067 2.00000
16 -8.4593 2.00000
17 -8.0994 2.00000
18 -7.7039 2.00000
19 -7.5869 2.00000
20 -7.1456 2.00000
21 -6.9064 2.00000
22 -6.7727 2.00000
23 -6.2361 2.00256
24 -6.1969 2.00582
25 -5.9110 2.00429
26 0.3190 0.00000
27 0.3595 0.00000
28 0.5603 0.00000
29 0.6524 0.00000
30 0.7169 0.00000
31 0.9407 0.00000
32 1.4018 0.00000
33 1.4508 0.00000
34 1.7067 0.00000
35 1.7458 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3595 2.00000
2 -23.8139 2.00000
3 -23.7989 2.00000
4 -23.2353 2.00000
5 -14.2728 2.00000
6 -13.0446 2.00000
7 -13.0234 2.00000
8 -11.0221 2.00000
9 -10.3419 2.00000
10 -9.7611 2.00000
11 -9.6181 2.00000
12 -9.3176 2.00000
13 -9.2072 2.00000
14 -8.8990 2.00000
15 -8.6297 2.00000
16 -8.4595 2.00000
17 -8.1286 2.00000
18 -7.6942 2.00000
19 -7.5850 2.00000
20 -7.1481 2.00000
21 -6.9016 2.00000
22 -6.7892 2.00000
23 -6.2420 2.00225
24 -6.2020 2.00526
25 -5.8994 1.97682
26 0.2623 0.00000
27 0.4508 0.00000
28 0.5312 0.00000
29 0.6081 0.00000
30 0.9311 0.00000
31 1.1402 0.00000
32 1.2569 0.00000
33 1.3639 0.00000
34 1.5365 0.00000
35 1.7304 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3595 2.00000
2 -23.8139 2.00000
3 -23.7989 2.00000
4 -23.2353 2.00000
5 -14.2736 2.00000
6 -13.0444 2.00000
7 -13.0211 2.00000
8 -11.0243 2.00000
9 -10.3652 2.00000
10 -9.7638 2.00000
11 -9.5727 2.00000
12 -9.2755 2.00000
13 -9.2132 2.00000
14 -8.9086 2.00000
15 -8.7069 2.00000
16 -8.4582 2.00000
17 -8.1000 2.00000
18 -7.7035 2.00000
19 -7.5869 2.00000
20 -7.1456 2.00000
21 -6.9042 2.00000
22 -6.7727 2.00000
23 -6.2403 2.00233
24 -6.1982 2.00567
25 -5.9065 1.99428
26 0.3034 0.00000
27 0.4204 0.00000
28 0.5181 0.00000
29 0.5948 0.00000
30 0.7436 0.00000
31 0.8654 0.00000
32 1.2961 0.00000
33 1.6448 0.00000
34 1.6670 0.00000
35 1.8049 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3594 2.00000
2 -23.8138 2.00000
3 -23.7990 2.00000
4 -23.2353 2.00000
5 -14.2727 2.00000
6 -13.0445 2.00000
7 -13.0236 2.00000
8 -11.0221 2.00000
9 -10.3401 2.00000
10 -9.7620 2.00000
11 -9.6184 2.00000
12 -9.3177 2.00000
13 -9.2077 2.00000
14 -8.8988 2.00000
15 -8.6294 2.00000
16 -8.4596 2.00000
17 -8.1286 2.00000
18 -7.6942 2.00000
19 -7.5850 2.00000
20 -7.1483 2.00000
21 -6.9022 2.00000
22 -6.7893 2.00000
23 -6.2383 2.00244
24 -6.2011 2.00535
25 -5.9054 1.99164
26 0.3531 0.00000
27 0.5216 0.00000
28 0.5618 0.00000
29 0.6722 0.00000
30 0.9049 0.00000
31 0.9923 0.00000
32 1.2579 0.00000
33 1.3478 0.00000
34 1.4577 0.00000
35 1.5308 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3594 2.00000
2 -23.8139 2.00000
3 -23.7990 2.00000
4 -23.2353 2.00000
5 -14.2728 2.00000
6 -13.0444 2.00000
7 -13.0234 2.00000
8 -11.0222 2.00000
9 -10.3417 2.00000
10 -9.7611 2.00000
11 -9.6180 2.00000
12 -9.3176 2.00000
13 -9.2078 2.00000
14 -8.8991 2.00000
15 -8.6298 2.00000
16 -8.4585 2.00000
17 -8.1291 2.00000
18 -7.6941 2.00000
19 -7.5851 2.00000
20 -7.1481 2.00000
21 -6.9000 2.00000
22 -6.7892 2.00000
23 -6.2416 2.00227
24 -6.2029 2.00516
25 -5.9007 1.98025
26 0.3671 0.00000
27 0.4068 0.00000
28 0.5781 0.00000
29 0.6929 0.00000
30 0.8983 0.00000
31 1.0017 0.00000
32 1.2065 0.00000
33 1.3459 0.00000
34 1.4908 0.00000
35 1.6698 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3594 2.00000
2 -23.8139 2.00000
3 -23.7987 2.00000
4 -23.2354 2.00000
5 -14.2736 2.00000
6 -13.0444 2.00000
7 -13.0212 2.00000
8 -11.0243 2.00000
9 -10.3635 2.00000
10 -9.7648 2.00000
11 -9.5727 2.00000
12 -9.2758 2.00000
13 -9.2138 2.00000
14 -8.9083 2.00000
15 -8.7066 2.00000
16 -8.4582 2.00000
17 -8.0999 2.00000
18 -7.7037 2.00000
19 -7.5870 2.00000
20 -7.1459 2.00000
21 -6.9050 2.00000
22 -6.7725 2.00000
23 -6.2359 2.00257
24 -6.1978 2.00572
25 -5.9122 2.00678
26 0.2976 0.00000
27 0.4102 0.00000
28 0.5834 0.00000
29 0.6495 0.00000
30 0.8497 0.00000
31 1.0104 0.00000
32 1.2222 0.00000
33 1.3868 0.00000
34 1.5604 0.00000
35 1.7589 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3590 2.00000
2 -23.8135 2.00000
3 -23.7985 2.00000
4 -23.2350 2.00000
5 -14.2726 2.00000
6 -13.0442 2.00000
7 -13.0234 2.00000
8 -11.0217 2.00000
9 -10.3396 2.00000
10 -9.7616 2.00000
11 -9.6180 2.00000
12 -9.3173 2.00000
13 -9.2080 2.00000
14 -8.8984 2.00000
15 -8.6291 2.00000
16 -8.4582 2.00000
17 -8.1288 2.00000
18 -7.6935 2.00000
19 -7.5847 2.00000
20 -7.1479 2.00000
21 -6.9005 2.00000
22 -6.7885 2.00000
23 -6.2373 2.00249
24 -6.2017 2.00529
25 -5.9060 1.99303
26 0.3726 0.00000
27 0.4949 0.00000
28 0.5697 0.00000
29 0.6929 0.00000
30 0.9896 0.00000
31 1.1505 0.00000
32 1.2015 0.00000
33 1.3143 0.00000
34 1.4816 0.00000
35 1.5951 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
13.680 -16.762 -0.044 -0.022 0.002 0.056 0.028 -0.002
-16.762 20.568 0.056 0.028 -0.002 -0.071 -0.035 0.003
-0.044 0.056 -10.250 0.012 -0.038 12.662 -0.016 0.051
-0.022 0.028 0.012 -10.254 0.062 -0.016 12.667 -0.083
0.002 -0.002 -0.038 0.062 -10.346 0.051 -0.083 12.790
0.056 -0.071 12.662 -0.016 0.051 -15.560 0.021 -0.068
0.028 -0.035 -0.016 12.667 -0.083 0.021 -15.566 0.112
-0.002 0.003 0.051 -0.083 12.790 -0.068 0.112 -15.732
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.157 0.074 -0.006 0.064 0.030 -0.003
0.579 0.142 0.143 0.071 -0.007 0.029 0.014 -0.001
0.157 0.143 2.277 -0.027 0.076 0.283 -0.017 0.052
0.074 0.071 -0.027 2.301 -0.125 -0.016 0.291 -0.085
-0.006 -0.007 0.076 -0.125 2.465 0.052 -0.086 0.413
0.064 0.029 0.283 -0.016 0.052 0.039 -0.005 0.015
0.030 0.014 -0.017 0.291 -0.086 -0.005 0.043 -0.024
-0.003 -0.001 0.052 -0.085 0.413 0.015 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 63.73150 1265.41605 -222.78185 -81.07749 -43.21930 -726.50860
Hartree 777.50056 1714.65233 581.66532 -60.80188 -36.64919 -472.84488
E(xc) -204.76351 -204.15786 -204.81336 -0.09304 -0.06176 -0.59354
Local -1421.94097 -3541.37100 -942.86762 140.52997 78.59777 1176.38085
n-local 15.13060 14.50469 15.13185 0.35561 0.74769 -0.15720
augment 7.61456 7.02461 7.80999 0.00293 -0.06009 0.78359
Kinetic 752.64692 735.62305 754.86602 0.27533 0.53790 23.34661
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5472991 -0.7750805 -3.4565880 -0.8085619 -0.1069738 0.4068277
in kB -4.0812249 -1.2418165 -5.5380669 -1.2954596 -0.1713910 0.6518101
external PRESSURE = -3.6203694 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.196E+03 0.654E+02 0.354E+02 -.214E+03 -.745E+02 -.847E+00 0.179E+02 0.910E+01 0.789E-04 -.532E-03 -.188E-03
-.114E+03 -.413E+02 0.171E+03 0.114E+03 0.419E+02 -.190E+03 -.141E+00 -.726E+00 0.193E+02 0.978E-04 0.902E-04 -.154E-03
0.648E+02 0.590E+02 -.192E+03 -.581E+02 -.640E+02 0.210E+03 -.672E+01 0.524E+01 -.181E+02 -.109E-03 0.847E-04 0.176E-03
0.100E+03 -.155E+03 0.133E+02 -.114E+03 0.165E+03 -.212E+02 0.134E+02 -.105E+02 0.825E+01 0.513E-04 0.156E-03 0.164E-03
0.119E+03 0.143E+03 -.172E+02 -.122E+03 -.145E+03 0.176E+02 0.254E+01 0.189E+01 -.497E+00 0.457E-03 -.154E-03 -.302E-03
-.174E+03 0.748E+02 0.396E+02 0.177E+03 -.755E+02 -.394E+02 -.314E+01 0.980E+00 -.307E+00 -.399E-03 -.428E-03 0.118E-03
0.109E+03 -.881E+02 -.134E+03 -.111E+03 0.889E+02 0.137E+03 0.221E+01 -.628E+00 -.335E+01 -.874E-04 -.230E-04 0.273E-03
-.820E+02 -.154E+03 0.543E+02 0.844E+02 0.156E+03 -.555E+02 -.220E+01 -.215E+01 0.121E+01 0.169E-03 0.148E-03 -.120E-03
0.979E+01 0.415E+02 -.313E+02 -.979E+01 -.443E+02 0.335E+02 -.307E-01 0.255E+01 -.206E+01 0.159E-04 -.188E-04 -.182E-04
0.466E+02 0.157E+02 0.261E+02 -.492E+02 -.157E+02 -.281E+02 0.252E+01 -.889E-02 0.197E+01 0.278E-04 -.160E-04 0.148E-05
-.318E+02 0.250E+02 0.389E+02 0.332E+02 -.265E+02 -.416E+02 -.135E+01 0.147E+01 0.260E+01 -.222E-04 -.297E-04 -.330E-05
-.465E+02 0.579E+01 -.288E+02 0.486E+02 -.556E+01 0.313E+02 -.209E+01 -.321E+00 -.238E+01 -.110E-04 -.148E-04 0.650E-05
0.511E+02 -.133E+02 -.121E+02 -.543E+02 0.138E+02 0.119E+02 0.316E+01 -.393E+00 -.250E-02 0.901E-05 -.624E-05 0.404E-04
-.460E+01 -.232E+02 -.489E+02 0.584E+01 0.244E+02 0.516E+02 -.108E+01 -.118E+01 -.276E+01 -.744E-05 0.504E-05 0.114E-04
0.783E+01 -.181E+02 0.313E+02 -.701E+01 0.192E+02 -.366E+02 -.825E+00 -.853E+00 0.504E+01 0.291E-04 0.214E-04 0.409E-04
-.238E+01 -.315E+02 0.437E+02 0.184E+01 0.331E+02 -.462E+02 0.343E+00 -.157E+01 0.273E+01 0.193E-04 0.279E-04 -.942E-05
-.393E+02 -.319E+02 -.196E+02 0.411E+02 0.331E+02 0.212E+02 -.204E+01 -.141E+01 -.174E+01 -.168E-04 0.148E-04 -.111E-04
0.161E+02 -.164E+02 -.142E+02 -.171E+02 0.156E+02 0.194E+02 0.891E+00 0.904E+00 -.503E+01 0.366E-04 0.392E-04 -.262E-04
-----------------------------------------------------------------------------------------------
-.464E+01 -.111E+02 -.140E+02 -.995E-13 0.124E-13 0.107E-13 0.465E+01 0.111E+02 0.140E+02 0.339E-03 -.636E-03 -.279E-07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70883 2.17384 4.87951 -0.114284 -0.226076 0.073184
5.53467 4.57021 4.00514 0.157802 -0.064364 0.049125
3.32310 3.55910 6.71934 -0.048514 0.193339 0.213943
3.65392 5.88795 5.41367 -0.187996 -0.159753 0.318775
3.34010 2.21725 5.78442 0.101729 -0.105997 -0.089701
6.00933 3.05562 4.43520 0.060312 0.275692 -0.091965
2.96817 5.16070 6.73847 0.101346 0.178566 -0.181937
5.03591 6.04330 4.52651 0.233605 0.192207 -0.046987
3.34806 1.06600 6.70156 -0.029002 -0.237551 0.086308
2.16920 2.22382 4.87483 -0.091701 -0.031846 -0.078017
6.61749 2.39657 3.26473 0.055995 -0.061081 -0.148169
6.97794 3.19586 5.54867 0.073329 -0.096408 0.170336
1.49250 5.34767 6.71625 0.010808 0.039882 -0.217746
3.49087 5.71738 8.01542 0.162034 0.037498 -0.092879
3.32475 8.35011 4.15576 -0.008994 0.222282 -0.255191
4.84396 6.80051 3.25415 -0.198063 -0.000467 0.252813
6.06008 6.73377 5.39905 -0.165153 -0.257111 -0.184877
3.20198 8.22552 4.87790 -0.113251 0.101189 0.222985
-----------------------------------------------------------------------------------
total drift: 0.008044 0.005742 -0.009247
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1920601868 eV
energy without entropy= -91.2064334335 energy(sigma->0) = -91.19685127
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.221
2 1.237 2.975 0.005 4.216
3 1.237 2.978 0.005 4.220
4 1.235 2.967 0.005 4.207
5 0.675 0.968 0.312 1.955
6 0.674 0.968 0.312 1.954
7 0.671 0.952 0.300 1.923
8 0.670 0.947 0.302 1.919
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.161
16 0.151 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 163.968
User time (sec): 163.060
System time (sec): 0.908
Elapsed time (sec): 164.479
Maximum memory used (kb): 891388.
Average memory used (kb): N/A
Minor page faults: 173933
Major page faults: 0
Voluntary context switches: 4559