iterations/neb0_image08_iter156_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:45:51
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 0.228 0.493- 5 1.64 6 1.64
2 0.586 0.460 0.410- 8 1.64 6 1.65
3 0.317 0.348 0.680- 5 1.65 7 1.65
4 0.377 0.571 0.541- 7 1.63 8 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.611 0.302 0.450- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.63 3 1.65
8 0.511 0.600 0.451- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.329 0.095 0.658- 5 1.49
10 0.218 0.223 0.479- 5 1.49
11 0.663 0.230 0.330- 6 1.49
12 0.707 0.293 0.564- 6 1.49
13 0.157 0.549 0.659- 7 1.49
14 0.364 0.569 0.796- 7 1.49
15 0.320 0.889 0.460- 18 0.75
16 0.465 0.670 0.328- 8 1.49
17 0.607 0.682 0.530- 8 1.49
18 0.274 0.830 0.454- 15 0.75
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)
0.470737950 0.228401980 0.493286950
0.585772970 0.459632740 0.409791360
0.317388990 0.348435420 0.679559460
0.376735970 0.570938560 0.540615010
0.330005430 0.220296440 0.576980130
0.611137940 0.301517990 0.449537940
0.301446580 0.512284620 0.673118370
0.511388330 0.600431690 0.450564220
0.329117740 0.095475350 0.657669920
0.218305840 0.223170420 0.478943680
0.662788350 0.230014410 0.329850940
0.707302290 0.292799270 0.563610820
0.157424700 0.548606540 0.659083210
0.364465030 0.568521010 0.796311970
0.319776590 0.889293580 0.460214360
0.464505730 0.670441600 0.327817130
0.607365420 0.682432340 0.530133610
0.274420390 0.829823930 0.453968730
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)
0.47073795 0.22840198 0.49328695
0.58577297 0.45963274 0.40979136
0.31738899 0.34843542 0.67955946
0.37673597 0.57093856 0.54061501
0.33000543 0.22029644 0.57698013
0.61113794 0.30151799 0.44953794
0.30144658 0.51228462 0.67311837
0.51138833 0.60043169 0.45056422
0.32911774 0.09547535 0.65766992
0.21830584 0.22317042 0.47894368
0.66278835 0.23001441 0.32985094
0.70730229 0.29279927 0.56361082
0.15742470 0.54860654 0.65908321
0.36446503 0.56852101 0.79631197
0.31977659 0.88929358 0.46021436
0.46450573 0.67044160 0.32781713
0.60736542 0.68243234 0.53013361
0.27442039 0.82982393 0.45396873
position of ions in cartesian coordinates (Angst):
4.70737950 2.28401980 4.93286950
5.85772970 4.59632740 4.09791360
3.17388990 3.48435420 6.79559460
3.76735970 5.70938560 5.40615010
3.30005430 2.20296440 5.76980130
6.11137940 3.01517990 4.49537940
3.01446580 5.12284620 6.73118370
5.11388330 6.00431690 4.50564220
3.29117740 0.95475350 6.57669920
2.18305840 2.23170420 4.78943680
6.62788350 2.30014410 3.29850940
7.07302290 2.92799270 5.63610820
1.57424700 5.48606540 6.59083210
3.64465030 5.68521010 7.96311970
3.19776590 8.89293580 4.60214360
4.64505730 6.70441600 3.27817130
6.07365420 6.82432340 5.30133610
2.74420390 8.29823930 4.53968730
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740638E+03 (-0.1427863E+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 = 1075.11644662
-Hartree energ DENC = -2866.67380033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05924945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00752708
eigenvalues EBANDS = -267.17043257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.06380824 eV
energy without entropy = 374.05628117 energy(sigma->0) = 374.06129922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3702967E+03 (-0.3582030E+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 = 1075.11644662
-Hartree energ DENC = -2866.67380033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05924945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146786
eigenvalues EBANDS = -637.46106884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76711276 eV
energy without entropy = 3.76564490 energy(sigma->0) = 3.76662347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1004186E+03 (-0.1001104E+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 = 1075.11644662
-Hartree energ DENC = -2866.67380033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05924945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01483571
eigenvalues EBANDS = -737.89300686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65145741 eV
energy without entropy = -96.66629312 energy(sigma->0) = -96.65640265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4577837E+01 (-0.4564189E+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 = 1075.11644662
-Hartree energ DENC = -2866.67380033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05924945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01845183
eigenvalues EBANDS = -742.47446046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22929490 eV
energy without entropy = -101.24774673 energy(sigma->0) = -101.23544551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9002759E-01 (-0.8997322E-01)
number of electron 50.0000178 magnetization
augmentation part 2.7042046 magnetization
Broyden mixing:
rms(total) = 0.22702E+01 rms(broyden)= 0.22693E+01
rms(prec ) = 0.27737E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -2866.67380033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05924945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01808923
eigenvalues EBANDS = -742.56412546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31932249 eV
energy without entropy = -101.33741173 energy(sigma->0) = -101.32535224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8684788E+01 (-0.3103884E+01)
number of electron 50.0000153 magnetization
augmentation part 2.1357383 magnetization
Broyden mixing:
rms(total) = 0.11861E+01 rms(broyden)= 0.11858E+01
rms(prec ) = 0.13184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -2968.82817401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89554316
PAW double counting = 3155.61807077 -3094.01223110
entropy T*S EENTRO = 0.02138251
eigenvalues EBANDS = -637.08072404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63453489 eV
energy without entropy = -92.65591740 energy(sigma->0) = -92.64166239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8582073E+00 (-0.1759265E+00)
number of electron 50.0000151 magnetization
augmentation part 2.0486971 magnetization
Broyden mixing:
rms(total) = 0.47899E+00 rms(broyden)= 0.47893E+00
rms(prec ) = 0.58244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1198 1.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -2995.46257236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08007179
PAW double counting = 4866.71288980 -4805.23445220
entropy T*S EENTRO = 0.01837042
eigenvalues EBANDS = -611.64223284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77632756 eV
energy without entropy = -91.79469798 energy(sigma->0) = -91.78245103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3740272E+00 (-0.5387468E-01)
number of electron 50.0000152 magnetization
augmentation part 2.0682083 magnetization
Broyden mixing:
rms(total) = 0.16261E+00 rms(broyden)= 0.16259E+00
rms(prec ) = 0.22149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1960 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3010.93045760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37020819
PAW double counting = 5628.60596536 -5567.13837118
entropy T*S EENTRO = 0.01580914
eigenvalues EBANDS = -597.07705204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40230032 eV
energy without entropy = -91.41810946 energy(sigma->0) = -91.40757003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8149936E-01 (-0.1313103E-01)
number of electron 50.0000152 magnetization
augmentation part 2.0700669 magnetization
Broyden mixing:
rms(total) = 0.42077E-01 rms(broyden)= 0.42056E-01
rms(prec ) = 0.84554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
2.4370 1.0962 1.0962 1.6880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3026.66552709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37609139
PAW double counting = 5933.20658392 -5871.79289887
entropy T*S EENTRO = 0.01568289
eigenvalues EBANDS = -582.21233101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32080096 eV
energy without entropy = -91.33648385 energy(sigma->0) = -91.32602859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8136229E-02 (-0.4351144E-02)
number of electron 50.0000151 magnetization
augmentation part 2.0598135 magnetization
Broyden mixing:
rms(total) = 0.29567E-01 rms(broyden)= 0.29555E-01
rms(prec ) = 0.52140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
2.4846 2.4846 0.9548 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3036.46232752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76072652
PAW double counting = 5945.28981077 -5883.89047087
entropy T*S EENTRO = 0.01629749
eigenvalues EBANDS = -572.77829893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31266473 eV
energy without entropy = -91.32896222 energy(sigma->0) = -91.31809723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4544453E-02 (-0.1194918E-02)
number of electron 50.0000151 magnetization
augmentation part 2.0664938 magnetization
Broyden mixing:
rms(total) = 0.13466E-01 rms(broyden)= 0.13459E-01
rms(prec ) = 0.28969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6537
2.7994 1.9209 1.9209 0.9556 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3037.70763664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67346766
PAW double counting = 5866.83866846 -5805.39360503
entropy T*S EENTRO = 0.01623960
eigenvalues EBANDS = -571.49594105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31720918 eV
energy without entropy = -91.33344878 energy(sigma->0) = -91.32262238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3019074E-02 (-0.2673727E-03)
number of electron 50.0000151 magnetization
augmentation part 2.0669017 magnetization
Broyden mixing:
rms(total) = 0.10401E-01 rms(broyden)= 0.10400E-01
rms(prec ) = 0.18806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7556
3.4853 2.5011 2.0472 1.1501 1.1501 0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3040.59467154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76994304
PAW double counting = 5883.95754099 -5822.50980354
entropy T*S EENTRO = 0.01618956
eigenvalues EBANDS = -568.71102459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32022826 eV
energy without entropy = -91.33641782 energy(sigma->0) = -91.32562478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3396812E-02 (-0.1294941E-03)
number of electron 50.0000151 magnetization
augmentation part 2.0650150 magnetization
Broyden mixing:
rms(total) = 0.43694E-02 rms(broyden)= 0.43670E-02
rms(prec ) = 0.90160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
4.1076 2.5175 2.1538 0.9450 1.2979 1.1276 1.1830 1.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3042.18204262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78473240
PAW double counting = 5883.11516759 -5821.66751433
entropy T*S EENTRO = 0.01626071
eigenvalues EBANDS = -567.14182664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32362507 eV
energy without entropy = -91.33988578 energy(sigma->0) = -91.32904531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3234331E-02 (-0.6745306E-04)
number of electron 50.0000151 magnetization
augmentation part 2.0645989 magnetization
Broyden mixing:
rms(total) = 0.33244E-02 rms(broyden)= 0.33219E-02
rms(prec ) = 0.56683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8978
5.3837 2.6679 2.3027 1.4563 0.9259 1.1017 1.1017 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3042.77156422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78845057
PAW double counting = 5888.00074659 -5826.55413412
entropy T*S EENTRO = 0.01633072
eigenvalues EBANDS = -566.55828676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32685940 eV
energy without entropy = -91.34319012 energy(sigma->0) = -91.33230297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1368273E-02 (-0.1760845E-04)
number of electron 50.0000151 magnetization
augmentation part 2.0639630 magnetization
Broyden mixing:
rms(total) = 0.34339E-02 rms(broyden)= 0.34333E-02
rms(prec ) = 0.48744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9459
5.9388 2.7256 2.3581 1.9358 0.9607 0.9607 1.1195 1.1195 1.1699 1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3043.01498939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79490182
PAW double counting = 5890.94821863 -5829.50353599
entropy T*S EENTRO = 0.01630933
eigenvalues EBANDS = -566.32072988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32822767 eV
energy without entropy = -91.34453700 energy(sigma->0) = -91.33366412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1404223E-02 (-0.3419362E-04)
number of electron 50.0000151 magnetization
augmentation part 2.0650020 magnetization
Broyden mixing:
rms(total) = 0.18032E-02 rms(broyden)= 0.18007E-02
rms(prec ) = 0.26195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0079
6.8468 3.1977 2.5370 1.9620 1.2693 1.1626 1.1626 0.9550 0.9550 1.0194
1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3042.89986409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78228735
PAW double counting = 5884.93469733 -5823.48744890
entropy T*S EENTRO = 0.01625413
eigenvalues EBANDS = -566.42715554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32963190 eV
energy without entropy = -91.34588603 energy(sigma->0) = -91.33504994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3903507E-03 (-0.5094036E-05)
number of electron 50.0000151 magnetization
augmentation part 2.0650932 magnetization
Broyden mixing:
rms(total) = 0.13475E-02 rms(broyden)= 0.13472E-02
rms(prec ) = 0.17777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9708
6.9722 3.3120 2.5383 2.1880 1.5135 1.0350 1.0350 1.1317 1.1317 0.9019
0.9453 0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3042.88943212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78141948
PAW double counting = 5885.55758372 -5824.11049356
entropy T*S EENTRO = 0.01627239
eigenvalues EBANDS = -566.43696996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33002225 eV
energy without entropy = -91.34629464 energy(sigma->0) = -91.33544638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.2275067E-03 (-0.4594740E-05)
number of electron 50.0000151 magnetization
augmentation part 2.0650847 magnetization
Broyden mixing:
rms(total) = 0.11226E-02 rms(broyden)= 0.11220E-02
rms(prec ) = 0.14044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0099
7.1715 3.8740 2.5584 2.5584 1.7796 0.9657 0.9657 1.1594 1.1594 1.0589
1.0589 0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3042.85439427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77942382
PAW double counting = 5884.85242138 -5823.40507089
entropy T*S EENTRO = 0.01628589
eigenvalues EBANDS = -566.47051350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33024975 eV
energy without entropy = -91.34653564 energy(sigma->0) = -91.33567838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1030195E-03 (-0.1570783E-05)
number of electron 50.0000151 magnetization
augmentation part 2.0648602 magnetization
Broyden mixing:
rms(total) = 0.58838E-03 rms(broyden)= 0.58816E-03
rms(prec ) = 0.75795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
7.5590 4.2788 2.7394 2.3983 1.8437 0.9846 0.9846 1.1566 1.1566 0.9519
1.0013 1.0013 1.0541 1.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3042.87275646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78092904
PAW double counting = 5885.98141951 -5824.53462695
entropy T*S EENTRO = 0.01628773
eigenvalues EBANDS = -566.45320347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33035277 eV
energy without entropy = -91.34664051 energy(sigma->0) = -91.33578202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2559118E-04 (-0.6279370E-06)
number of electron 50.0000151 magnetization
augmentation part 2.0647462 magnetization
Broyden mixing:
rms(total) = 0.27014E-03 rms(broyden)= 0.26989E-03
rms(prec ) = 0.36794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9697
7.6511 4.4659 2.6927 2.4309 1.8634 1.0293 1.0293 1.1366 1.1366 1.0886
1.0886 1.1859 0.9621 0.9621 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3042.88155131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78164386
PAW double counting = 5886.25273422 -5824.80606633
entropy T*S EENTRO = 0.01628149
eigenvalues EBANDS = -566.44501810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33037836 eV
energy without entropy = -91.34665986 energy(sigma->0) = -91.33580553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1518052E-04 (-0.3585351E-06)
number of electron 50.0000151 magnetization
augmentation part 2.0647659 magnetization
Broyden mixing:
rms(total) = 0.14449E-03 rms(broyden)= 0.14427E-03
rms(prec ) = 0.20393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9938
7.8503 4.7712 2.6811 2.6811 2.0924 1.7699 1.0075 1.0075 1.1506 1.1506
1.0104 1.0104 0.9232 0.9973 0.9973 0.7999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3042.87604300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78138992
PAW double counting = 5886.13649527 -5824.68978589
entropy T*S EENTRO = 0.01627798
eigenvalues EBANDS = -566.45032564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33039355 eV
energy without entropy = -91.34667153 energy(sigma->0) = -91.33581954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1342728E-04 (-0.2051567E-06)
number of electron 50.0000151 magnetization
augmentation part 2.0647731 magnetization
Broyden mixing:
rms(total) = 0.17531E-03 rms(broyden)= 0.17528E-03
rms(prec ) = 0.22344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9935
7.9828 4.9452 3.0478 2.6006 2.1648 1.8248 1.0570 1.0570 1.1131 1.1131
1.1084 1.1084 1.0509 1.0509 0.9421 0.9421 0.7805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3042.87258396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78125027
PAW double counting = 5886.01399099 -5824.56727558
entropy T*S EENTRO = 0.01627700
eigenvalues EBANDS = -566.45366351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33040697 eV
energy without entropy = -91.34668397 energy(sigma->0) = -91.33583264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1875498E-05 (-0.4682822E-07)
number of electron 50.0000151 magnetization
augmentation part 2.0647731 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.11644662
-Hartree energ DENC = -3042.87331767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78127374
PAW double counting = 5886.06526950 -5824.61852962
entropy T*S EENTRO = 0.01627920
eigenvalues EBANDS = -566.45298181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33040885 eV
energy without entropy = -91.34668805 energy(sigma->0) = -91.33583525
--------------------------------------------------------------------------------------------------------
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 -79.6855 2 -79.7215 3 -79.6839 4 -79.7403 5 -93.1302
6 -93.1749 7 -93.1428 8 -93.1849 9 -39.7077 10 -39.6565
11 -39.6730 12 -39.6382 13 -39.6543 14 -39.6802 15 -40.4421
16 -39.6987 17 -39.6780 18 -40.4478
E-fermi : -5.7217 XC(G=0): -2.6036 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3201 2.00000
2 -23.7868 2.00000
3 -23.7788 2.00000
4 -23.2293 2.00000
5 -14.3037 2.00000
6 -13.1638 2.00000
7 -12.9662 2.00000
8 -11.0729 2.00000
9 -10.2685 2.00000
10 -9.6213 2.00000
11 -9.4038 2.00000
12 -9.1769 2.00000
13 -9.1604 2.00000
14 -9.0403 2.00000
15 -8.7641 2.00000
16 -8.5419 2.00000
17 -8.1440 2.00000
18 -7.6452 2.00000
19 -7.5750 2.00000
20 -7.1928 2.00000
21 -6.9866 2.00000
22 -6.8504 2.00000
23 -6.1819 2.00538
24 -6.1533 2.00930
25 -5.8828 1.98268
26 0.1723 0.00000
27 0.3884 0.00000
28 0.5192 0.00000
29 0.5524 0.00000
30 0.7411 0.00000
31 1.2980 0.00000
32 1.3777 0.00000
33 1.4896 0.00000
34 1.6053 0.00000
35 1.6609 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3207 2.00000
2 -23.7872 2.00000
3 -23.7793 2.00000
4 -23.2298 2.00000
5 -14.3039 2.00000
6 -13.1643 2.00000
7 -12.9664 2.00000
8 -11.0735 2.00000
9 -10.2668 2.00000
10 -9.6237 2.00000
11 -9.4034 2.00000
12 -9.1776 2.00000
13 -9.1617 2.00000
14 -9.0408 2.00000
15 -8.7644 2.00000
16 -8.5421 2.00000
17 -8.1448 2.00000
18 -7.6466 2.00000
19 -7.5753 2.00000
20 -7.1936 2.00000
21 -6.9873 2.00000
22 -6.8513 2.00000
23 -6.1827 2.00530
24 -6.1512 2.00966
25 -5.8892 1.99789
26 0.2988 0.00000
27 0.3568 0.00000
28 0.5182 0.00000
29 0.6877 0.00000
30 0.7218 0.00000
31 0.9984 0.00000
32 1.3460 0.00000
33 1.5514 0.00000
34 1.6477 0.00000
35 1.6670 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3207 2.00000
2 -23.7872 2.00000
3 -23.7792 2.00000
4 -23.2298 2.00000
5 -14.3033 2.00000
6 -13.1655 2.00000
7 -12.9669 2.00000
8 -11.0727 2.00000
9 -10.2356 2.00000
10 -9.6038 2.00000
11 -9.5011 2.00000
12 -9.2821 2.00000
13 -9.1612 2.00000
14 -8.8859 2.00000
15 -8.7299 2.00000
16 -8.5431 2.00000
17 -8.1812 2.00000
18 -7.6455 2.00000
19 -7.5714 2.00000
20 -7.1937 2.00000
21 -6.9829 2.00000
22 -6.8632 2.00000
23 -6.1898 2.00459
24 -6.1532 2.00931
25 -5.8779 1.96985
26 0.2604 0.00000
27 0.3972 0.00000
28 0.5031 0.00000
29 0.6643 0.00000
30 0.9069 0.00000
31 1.0318 0.00000
32 1.2783 0.00000
33 1.5148 0.00000
34 1.6450 0.00000
35 1.7004 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3206 2.00000
2 -23.7872 2.00000
3 -23.7792 2.00000
4 -23.2300 2.00000
5 -14.3039 2.00000
6 -13.1642 2.00000
7 -12.9665 2.00000
8 -11.0735 2.00000
9 -10.2684 2.00000
10 -9.6219 2.00000
11 -9.4042 2.00000
12 -9.1773 2.00000
13 -9.1614 2.00000
14 -9.0409 2.00000
15 -8.7645 2.00000
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17 -8.1450 2.00000
18 -7.6463 2.00000
19 -7.5757 2.00000
20 -7.1943 2.00000
21 -6.9856 2.00000
22 -6.8513 2.00000
23 -6.1827 2.00530
24 -6.1547 2.00906
25 -5.8850 1.98820
26 0.2500 0.00000
27 0.4181 0.00000
28 0.5582 0.00000
29 0.6310 0.00000
30 0.7454 0.00000
31 0.8662 0.00000
32 1.3275 0.00000
33 1.4311 0.00000
34 1.6658 0.00000
35 1.7247 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3207 2.00000
2 -23.7871 2.00000
3 -23.7791 2.00000
4 -23.2298 2.00000
5 -14.3033 2.00000
6 -13.1657 2.00000
7 -12.9668 2.00000
8 -11.0726 2.00000
9 -10.2337 2.00000
10 -9.6057 2.00000
11 -9.5003 2.00000
12 -9.2820 2.00000
13 -9.1623 2.00000
14 -8.8857 2.00000
15 -8.7297 2.00000
16 -8.5427 2.00000
17 -8.1815 2.00000
18 -7.6459 2.00000
19 -7.5711 2.00000
20 -7.1938 2.00000
21 -6.9831 2.00000
22 -6.8627 2.00000
23 -6.1903 2.00454
24 -6.1502 2.00982
25 -5.8835 1.98440
26 0.3171 0.00000
27 0.4870 0.00000
28 0.5535 0.00000
29 0.6641 0.00000
30 0.9159 0.00000
31 1.0655 0.00000
32 1.2518 0.00000
33 1.3974 0.00000
34 1.4779 0.00000
35 1.6068 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3206 2.00000
2 -23.7872 2.00000
3 -23.7793 2.00000
4 -23.2298 2.00000
5 -14.3033 2.00000
6 -13.1656 2.00000
7 -12.9668 2.00000
8 -11.0726 2.00000
9 -10.2354 2.00000
10 -9.6039 2.00000
11 -9.5010 2.00000
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13 -9.1618 2.00000
14 -8.8859 2.00000
15 -8.7298 2.00000
16 -8.5421 2.00000
17 -8.1817 2.00000
18 -7.6455 2.00000
19 -7.5713 2.00000
20 -7.1942 2.00000
21 -6.9815 2.00000
22 -6.8630 2.00000
23 -6.1898 2.00458
24 -6.1538 2.00921
25 -5.8793 1.97379
26 0.3182 0.00000
27 0.3832 0.00000
28 0.5651 0.00000
29 0.7163 0.00000
30 0.9263 0.00000
31 1.0257 0.00000
32 1.2573 0.00000
33 1.3551 0.00000
34 1.4909 0.00000
35 1.6719 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3205 2.00000
2 -23.7872 2.00000
3 -23.7792 2.00000
4 -23.2299 2.00000
5 -14.3040 2.00000
6 -13.1643 2.00000
7 -12.9663 2.00000
8 -11.0736 2.00000
9 -10.2665 2.00000
10 -9.6238 2.00000
11 -9.4033 2.00000
12 -9.1775 2.00000
13 -9.1623 2.00000
14 -9.0409 2.00000
15 -8.7642 2.00000
16 -8.5411 2.00000
17 -8.1453 2.00000
18 -7.6466 2.00000
19 -7.5754 2.00000
20 -7.1938 2.00000
21 -6.9859 2.00000
22 -6.8511 2.00000
23 -6.1827 2.00529
24 -6.1518 2.00954
25 -5.8907 2.00119
26 0.2818 0.00000
27 0.4024 0.00000
28 0.5395 0.00000
29 0.7114 0.00000
30 0.8641 0.00000
31 1.0703 0.00000
32 1.1851 0.00000
33 1.3714 0.00000
34 1.5987 0.00000
35 1.6966 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3203 2.00000
2 -23.7868 2.00000
3 -23.7788 2.00000
4 -23.2294 2.00000
5 -14.3032 2.00000
6 -13.1655 2.00000
7 -12.9666 2.00000
8 -11.0722 2.00000
9 -10.2332 2.00000
10 -9.6056 2.00000
11 -9.5000 2.00000
12 -9.2816 2.00000
13 -9.1625 2.00000
14 -8.8855 2.00000
15 -8.7293 2.00000
16 -8.5414 2.00000
17 -8.1816 2.00000
18 -7.6451 2.00000
19 -7.5705 2.00000
20 -7.1931 2.00000
21 -6.9814 2.00000
22 -6.8620 2.00000
23 -6.1899 2.00458
24 -6.1504 2.00980
25 -5.8844 1.98675
26 0.3293 0.00000
27 0.4504 0.00000
28 0.5741 0.00000
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30 1.0341 0.00000
31 1.1856 0.00000
32 1.2657 0.00000
33 1.3839 0.00000
34 1.5149 0.00000
35 1.5746 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
13.682 -16.764 -0.031 -0.020 0.001 0.039 0.025 -0.001
-16.764 20.570 0.040 0.025 -0.001 -0.050 -0.032 0.001
-0.031 0.040 -10.240 0.012 -0.039 12.648 -0.017 0.052
-0.020 0.025 0.012 -10.246 0.062 -0.017 12.656 -0.082
0.001 -0.001 -0.039 0.062 -10.353 0.052 -0.082 12.799
0.039 -0.050 12.648 -0.017 0.052 -15.541 0.022 -0.070
0.025 -0.032 -0.017 12.656 -0.082 0.022 -15.552 0.111
-0.001 0.001 0.052 -0.082 12.799 -0.070 0.111 -15.743
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.109 0.068 -0.003 0.044 0.027 -0.001
0.580 0.140 0.101 0.064 -0.002 0.020 0.012 -0.000
0.109 0.101 2.255 -0.028 0.075 0.271 -0.018 0.053
0.068 0.064 -0.028 2.292 -0.121 -0.018 0.284 -0.084
-0.003 -0.002 0.075 -0.121 2.490 0.053 -0.084 0.427
0.044 0.020 0.271 -0.018 0.053 0.036 -0.005 0.015
0.027 0.012 -0.018 0.284 -0.084 -0.005 0.041 -0.024
-0.001 -0.000 0.053 -0.084 0.427 0.015 -0.024 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 210.79300 1174.89005 -310.56865 -21.55899 -48.61610 -728.57253
Hartree 888.42946 1637.33874 517.10456 -26.71242 -34.74246 -474.01227
E(xc) -204.43462 -203.96047 -204.81790 0.10808 -0.02324 -0.61884
Local -1675.29059 -3370.98593 -797.23852 52.76215 82.46979 1178.84500
n-local 14.46754 14.27173 14.95618 -0.76787 -0.01113 1.10981
augment 7.61033 7.02104 8.01656 -0.03542 0.04484 0.73986
Kinetic 747.57680 730.63598 762.12582 -3.72453 0.97706 21.88642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3150390 -3.2558040 -2.8888872 0.0709891 0.0987505 -0.6225456
in kB -5.3112804 -5.2163754 -4.6285095 0.1137372 0.1582158 -0.9974284
external PRESSURE = -5.0520551 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
-----------------------------------------------------------------------------------------------
-.308E+02 0.177E+03 0.640E+02 0.310E+02 -.190E+03 -.721E+02 -.147E+00 0.127E+02 0.804E+01 0.970E-04 0.170E-04 0.109E-03
-.153E+03 -.503E+02 0.147E+03 0.162E+03 0.531E+02 -.163E+03 -.943E+01 -.297E+01 0.157E+02 0.202E-03 0.155E-03 -.312E-03
0.899E+02 0.648E+02 -.196E+03 -.890E+02 -.715E+02 0.217E+03 -.101E+01 0.681E+01 -.209E+02 -.111E-03 -.328E-04 0.356E-03
0.877E+02 -.147E+03 0.217E+02 -.991E+02 0.153E+03 -.309E+02 0.117E+02 -.610E+01 0.903E+01 -.198E-04 0.181E-03 0.208E-04
0.115E+03 0.143E+03 -.817E+01 -.118E+03 -.145E+03 0.763E+01 0.258E+01 0.206E+01 0.531E+00 -.338E-03 0.420E-04 0.339E-03
-.164E+03 0.856E+02 0.368E+02 0.167E+03 -.877E+02 -.367E+02 -.319E+01 0.203E+01 -.161E+00 0.271E-03 0.387E-03 -.158E-03
0.103E+03 -.958E+02 -.136E+03 -.105E+03 0.976E+02 0.137E+03 0.122E+01 -.187E+01 -.147E+01 0.535E-04 -.635E-04 0.441E-04
-.663E+02 -.158E+03 0.648E+02 0.674E+02 0.161E+03 -.653E+02 -.115E+01 -.315E+01 0.592E+00 0.287E-04 -.168E-03 -.396E-04
0.999E+01 0.423E+02 -.273E+02 -.100E+02 -.450E+02 0.291E+02 0.215E-01 0.269E+01 -.174E+01 -.306E-04 -.382E-04 0.419E-04
0.446E+02 0.147E+02 0.290E+02 -.470E+02 -.146E+02 -.312E+02 0.238E+01 -.553E-01 0.210E+01 -.366E-04 -.362E-05 0.156E-04
-.285E+02 0.270E+02 0.391E+02 0.296E+02 -.285E+02 -.417E+02 -.111E+01 0.156E+01 0.258E+01 0.240E-04 -.107E-06 -.423E-04
-.437E+02 0.117E+02 -.293E+02 0.457E+02 -.119E+02 0.316E+02 -.202E+01 0.202E+00 -.238E+01 0.322E-04 0.199E-04 0.271E-04
0.501E+02 -.185E+02 -.906E+01 -.531E+02 0.192E+02 0.883E+01 0.305E+01 -.772E+00 0.319E+00 -.232E-05 -.227E-05 0.353E-04
-.802E+01 -.241E+02 -.484E+02 0.927E+01 0.253E+02 0.509E+02 -.134E+01 -.118E+01 -.260E+01 0.616E-05 0.159E-04 0.346E-04
-.283E+01 -.189E+02 0.532E+01 0.587E+01 0.230E+02 -.491E+01 -.305E+01 -.400E+01 -.415E+00 0.754E-05 -.279E-04 0.172E-04
0.608E+01 -.305E+02 0.439E+02 -.698E+01 0.319E+02 -.465E+02 0.104E+01 -.152E+01 0.262E+01 0.134E-04 0.160E-04 -.195E-04
-.361E+02 -.360E+02 -.174E+02 0.381E+02 0.377E+02 0.191E+02 -.203E+01 -.172E+01 -.168E+01 -.205E-04 0.224E-05 -.143E-05
0.259E+02 0.418E+01 0.956E+01 -.289E+02 -.819E+01 -.998E+01 0.307E+01 0.402E+01 0.423E+00 0.501E-04 0.223E-04 0.233E-04
-----------------------------------------------------------------------------------------------
-.514E+00 -.870E+01 -.106E+02 0.711E-14 -.391E-13 -.123E-12 0.549E+00 0.871E+01 0.106E+02 0.227E-03 0.522E-03 0.491E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70738 2.28402 4.93287 0.083640 -0.042036 -0.052848
5.85773 4.59633 4.09791 0.013223 -0.152416 0.005307
3.17389 3.48435 6.79559 -0.054607 0.019815 0.074003
3.76736 5.70939 5.40615 0.222931 0.121243 -0.237614
3.30005 2.20296 5.76980 0.071868 0.022508 -0.013003
6.11138 3.01518 4.49538 -0.063847 -0.000332 -0.002827
3.01447 5.12285 6.73118 -0.121055 -0.023416 0.173077
5.11388 6.00432 4.50564 -0.094913 -0.003340 0.103177
3.29118 0.95475 6.57670 0.009304 0.044096 0.020606
2.18306 2.23170 4.78944 -0.056858 -0.012054 -0.026742
6.62788 2.30014 3.29851 -0.010079 0.087768 0.002710
7.07302 2.92799 5.63611 -0.048155 0.070589 -0.053553
1.57425 5.48607 6.59083 0.068814 -0.032676 0.089398
3.64465 5.68521 7.96312 -0.092090 -0.053628 -0.059081
3.19777 8.89294 4.60214 -0.007489 0.041866 -0.000709
4.64506 6.70442 3.27817 0.136659 -0.098181 0.014465
6.07365 6.82432 5.30134 -0.039289 0.005465 -0.037713
2.74420 8.29824 4.53969 -0.018057 0.004730 0.001348
-----------------------------------------------------------------------------------
total drift: 0.036111 0.009331 -0.001546
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3304088481 eV
energy without entropy= -91.3466880526 energy(sigma->0) = -91.33583525
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.219
2 1.235 2.972 0.005 4.212
3 1.238 2.968 0.005 4.211
4 1.234 2.981 0.005 4.220
5 0.672 0.957 0.307 1.937
6 0.670 0.949 0.303 1.922
7 0.673 0.957 0.308 1.939
8 0.672 0.951 0.304 1.926
9 0.152 0.001 0.000 0.153
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 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.075
User time (sec): 160.235
System time (sec): 0.840
Elapsed time (sec): 161.260
Maximum memory used (kb): 892712.
Average memory used (kb): N/A
Minor page faults: 159784
Major page faults: 0
Voluntary context switches: 3286