iterations/neb0_image05_iter126_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 02:21:28
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 0.488- 5 1.63 6 1.66
2 0.536 0.485 0.435- 6 1.63 8 1.69
3 0.321 0.358 0.667- 7 1.62 5 1.66
4 0.322 0.595 0.534- 18 0.98 7 1.69
5 0.331 0.224 0.571- 9 1.49 10 1.49 1 1.63 3 1.66
6 0.593 0.333 0.449- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.282 0.516 0.678- 13 1.48 14 1.48 3 1.62 4 1.69
8 0.512 0.652 0.429- 17 1.48 16 1.50 15 1.56 2 1.69
9 0.330 0.106 0.661- 5 1.49
10 0.214 0.223 0.478- 5 1.49
11 0.651 0.278 0.323- 6 1.49
12 0.696 0.328 0.557- 6 1.50
13 0.137 0.533 0.693- 7 1.48
14 0.361 0.579 0.787- 7 1.48
15 0.417 0.774 0.448- 8 1.56
16 0.523 0.673 0.282- 8 1.50
17 0.617 0.697 0.523- 8 1.48
18 0.297 0.690 0.527- 4 0.98
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)
0.470901610 0.227588940 0.487934440
0.535947570 0.485058030 0.435077860
0.321242160 0.358470310 0.666985530
0.321735650 0.595165950 0.534177480
0.330851960 0.224034050 0.570712600
0.592970080 0.333344230 0.449254330
0.282327600 0.515535820 0.678499710
0.511610930 0.651945390 0.429452600
0.329933550 0.105761660 0.660776780
0.213874690 0.223483420 0.477815990
0.650810220 0.278113560 0.323334800
0.696473470 0.328419010 0.557268420
0.136545650 0.532946560 0.693226420
0.361039950 0.578870990 0.786610330
0.417411000 0.774306620 0.448257040
0.522707420 0.672809000 0.281630780
0.616545590 0.696649520 0.523356280
0.297156950 0.690014870 0.526686610
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)
0.47090161 0.22758894 0.48793444
0.53594757 0.48505803 0.43507786
0.32124216 0.35847031 0.66698553
0.32173565 0.59516595 0.53417748
0.33085196 0.22403405 0.57071260
0.59297008 0.33334423 0.44925433
0.28232760 0.51553582 0.67849971
0.51161093 0.65194539 0.42945260
0.32993355 0.10576166 0.66077678
0.21387469 0.22348342 0.47781599
0.65081022 0.27811356 0.32333480
0.69647347 0.32841901 0.55726842
0.13654565 0.53294656 0.69322642
0.36103995 0.57887099 0.78661033
0.41741100 0.77430662 0.44825704
0.52270742 0.67280900 0.28163078
0.61654559 0.69664952 0.52335628
0.29715695 0.69001487 0.52668661
position of ions in cartesian coordinates (Angst):
4.70901610 2.27588940 4.87934440
5.35947570 4.85058030 4.35077860
3.21242160 3.58470310 6.66985530
3.21735650 5.95165950 5.34177480
3.30851960 2.24034050 5.70712600
5.92970080 3.33344230 4.49254330
2.82327600 5.15535820 6.78499710
5.11610930 6.51945390 4.29452600
3.29933550 1.05761660 6.60776780
2.13874690 2.23483420 4.77815990
6.50810220 2.78113560 3.23334800
6.96473470 3.28419010 5.57268420
1.36545650 5.32946560 6.93226420
3.61039950 5.78870990 7.86610330
4.17411000 7.74306620 4.48257040
5.22707420 6.72809000 2.81630780
6.16545590 6.96649520 5.23356280
2.97156950 6.90014870 5.26686610
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3722120E+03 (-0.1430357E+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 = 1112.69353240
-Hartree energ DENC = -2906.11266389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43147897
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00245518
eigenvalues EBANDS = -267.52273572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.21197456 eV
energy without entropy = 372.21442975 energy(sigma->0) = 372.21279296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3673618E+03 (-0.3548512E+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 = 1112.69353240
-Hartree energ DENC = -2906.11266389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43147897
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00200525
eigenvalues EBANDS = -634.88895867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.85021204 eV
energy without entropy = 4.84820680 energy(sigma->0) = 4.84954363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9896547E+02 (-0.9858549E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -2906.11266389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43147897
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01194698
eigenvalues EBANDS = -733.86436780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.11525536 eV
energy without entropy = -94.12720234 energy(sigma->0) = -94.11923769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4831543E+01 (-0.4817502E+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 = 1112.69353240
-Hartree energ DENC = -2906.11266389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43147897
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159849
eigenvalues EBANDS = -738.69556200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.94679805 eV
energy without entropy = -98.95839654 energy(sigma->0) = -98.95066421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1018698E+00 (-0.1018168E+00)
number of electron 49.9999954 magnetization
augmentation part 2.6643651 magnetization
Broyden mixing:
rms(total) = 0.21971E+01 rms(broyden)= 0.21961E+01
rms(prec ) = 0.27027E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -2906.11266389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43147897
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159806
eigenvalues EBANDS = -738.79743134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.04866781 eV
energy without entropy = -99.06026587 energy(sigma->0) = -99.05253383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8418956E+01 (-0.2905088E+01)
number of electron 49.9999960 magnetization
augmentation part 2.1153401 magnetization
Broyden mixing:
rms(total) = 0.11313E+01 rms(broyden)= 0.11309E+01
rms(prec ) = 0.12711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3005.90150647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98315505
PAW double counting = 3067.29066376 -3005.63941836
entropy T*S EENTRO = 0.02104335
eigenvalues EBANDS = -635.71233247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62971154 eV
energy without entropy = -90.65075489 energy(sigma->0) = -90.63672599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8746638E+00 (-0.1787469E+00)
number of electron 49.9999961 magnetization
augmentation part 2.0278320 magnetization
Broyden mixing:
rms(total) = 0.47032E+00 rms(broyden)= 0.47026E+00
rms(prec ) = 0.57968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1316 1.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3032.23080976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08282811
PAW double counting = 4633.21620133 -4571.67792301
entropy T*S EENTRO = 0.02272459
eigenvalues EBANDS = -610.49675262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75504776 eV
energy without entropy = -89.77777235 energy(sigma->0) = -89.76262262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3918823E+00 (-0.6001322E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0478181 magnetization
Broyden mixing:
rms(total) = 0.15947E+00 rms(broyden)= 0.15946E+00
rms(prec ) = 0.22336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
2.1574 1.1070 1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3047.31705127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31172408
PAW double counting = 5315.62502194 -5254.08359330
entropy T*S EENTRO = 0.01887726
eigenvalues EBANDS = -596.24682774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36316545 eV
energy without entropy = -89.38204271 energy(sigma->0) = -89.36945787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8552304E-01 (-0.1349830E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0521051 magnetization
Broyden mixing:
rms(total) = 0.44268E-01 rms(broyden)= 0.44244E-01
rms(prec ) = 0.92124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
2.3635 1.1523 1.1523 1.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3062.57412355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25720682
PAW double counting = 5574.17345125 -5512.67713935
entropy T*S EENTRO = 0.01913372
eigenvalues EBANDS = -581.80485489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27764240 eV
energy without entropy = -89.29677613 energy(sigma->0) = -89.28402031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.1118635E-01 (-0.3995590E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0424300 magnetization
Broyden mixing:
rms(total) = 0.30845E-01 rms(broyden)= 0.30832E-01
rms(prec ) = 0.59464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5854
2.3651 2.3651 0.9197 1.1387 1.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3071.16811222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61451270
PAW double counting = 5622.94335336 -5561.46218858
entropy T*S EENTRO = 0.02221257
eigenvalues EBANDS = -573.54491748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26645605 eV
energy without entropy = -89.28866863 energy(sigma->0) = -89.27386025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1739279E-02 (-0.7962416E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0458850 magnetization
Broyden mixing:
rms(total) = 0.13273E-01 rms(broyden)= 0.13264E-01
rms(prec ) = 0.34436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
2.6852 2.0962 0.9567 1.3878 1.1919 1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3073.77215329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60137136
PAW double counting = 5567.36830087 -5505.84984758
entropy T*S EENTRO = 0.02460934
eigenvalues EBANDS = -570.96915962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26819533 eV
energy without entropy = -89.29280467 energy(sigma->0) = -89.27639845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2224351E-02 (-0.3947871E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0460380 magnetization
Broyden mixing:
rms(total) = 0.10244E-01 rms(broyden)= 0.10237E-01
rms(prec ) = 0.21716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
2.8459 2.6746 1.6816 0.9780 1.0256 1.1316 1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3076.70210590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68440015
PAW double counting = 5567.65897884 -5506.13362960
entropy T*S EENTRO = 0.02573925
eigenvalues EBANDS = -568.13248602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27041968 eV
energy without entropy = -89.29615894 energy(sigma->0) = -89.27899944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4253666E-02 (-0.1234040E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0463187 magnetization
Broyden mixing:
rms(total) = 0.79177E-02 rms(broyden)= 0.79110E-02
rms(prec ) = 0.14239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
3.2452 2.3607 1.8922 0.9637 1.1398 1.1398 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3077.79963151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67076724
PAW double counting = 5552.19806642 -5490.66508502
entropy T*S EENTRO = 0.02571621
eigenvalues EBANDS = -567.03319028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27467335 eV
energy without entropy = -89.30038956 energy(sigma->0) = -89.28324542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2480156E-02 (-0.7146779E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0452589 magnetization
Broyden mixing:
rms(total) = 0.45227E-02 rms(broyden)= 0.45178E-02
rms(prec ) = 0.91707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
4.1999 2.5192 2.0693 0.9160 1.2113 1.1762 1.1762 1.0104 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3078.49409461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69247160
PAW double counting = 5561.75771690 -5500.22773990
entropy T*S EENTRO = 0.02578342
eigenvalues EBANDS = -566.35997450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27715351 eV
energy without entropy = -89.30293693 energy(sigma->0) = -89.28574798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2332745E-02 (-0.2756845E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0450426 magnetization
Broyden mixing:
rms(total) = 0.27916E-02 rms(broyden)= 0.27909E-02
rms(prec ) = 0.56094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7405
4.8409 2.5391 2.3573 1.2014 1.2014 1.2006 1.2006 1.0498 0.9067 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3079.03508946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69417962
PAW double counting = 5560.83985415 -5499.30872791
entropy T*S EENTRO = 0.02575311
eigenvalues EBANDS = -565.82413935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27948625 eV
energy without entropy = -89.30523936 energy(sigma->0) = -89.28807062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1682229E-02 (-0.1882691E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0453835 magnetization
Broyden mixing:
rms(total) = 0.17490E-02 rms(broyden)= 0.17482E-02
rms(prec ) = 0.34991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7950
5.5185 2.6445 2.6445 1.7457 1.2659 1.1780 1.1780 0.9373 0.9674 0.9674
0.6980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3079.16807550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69164133
PAW double counting = 5561.05585263 -5499.52442575
entropy T*S EENTRO = 0.02577551
eigenvalues EBANDS = -565.69062030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28116848 eV
energy without entropy = -89.30694399 energy(sigma->0) = -89.28976032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1221762E-02 (-0.1129133E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0455599 magnetization
Broyden mixing:
rms(total) = 0.15229E-02 rms(broyden)= 0.15221E-02
rms(prec ) = 0.24086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7930
6.0409 2.8153 2.4028 2.0463 1.0606 1.0606 1.2213 1.1495 1.1495 0.9242
0.8222 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3079.22702267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68916620
PAW double counting = 5561.89230365 -5500.36117343
entropy T*S EENTRO = 0.02578951
eigenvalues EBANDS = -565.63013708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28239024 eV
energy without entropy = -89.30817975 energy(sigma->0) = -89.29098674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3520602E-03 (-0.3628089E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0454666 magnetization
Broyden mixing:
rms(total) = 0.89880E-03 rms(broyden)= 0.89828E-03
rms(prec ) = 0.15045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
6.8635 2.8907 2.4040 1.9764 1.9764 1.0757 1.0757 1.1421 1.1421 1.0189
0.9263 0.8779 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3079.21757484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68739828
PAW double counting = 5561.98058781 -5500.44960177
entropy T*S EENTRO = 0.02578693
eigenvalues EBANDS = -565.63802230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28274230 eV
energy without entropy = -89.30852923 energy(sigma->0) = -89.29133795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 523
total energy-change (2. order) :-0.3361617E-03 (-0.2782996E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0453176 magnetization
Broyden mixing:
rms(total) = 0.46536E-03 rms(broyden)= 0.46474E-03
rms(prec ) = 0.77447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
7.3995 3.6391 2.4734 2.1961 1.9768 1.0503 1.0503 1.2240 1.1365 1.1365
0.9515 0.9515 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3079.21956306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68736979
PAW double counting = 5562.49503824 -5500.96429479
entropy T*S EENTRO = 0.02578123
eigenvalues EBANDS = -565.63609347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28307846 eV
energy without entropy = -89.30885970 energy(sigma->0) = -89.29167221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1571926E-03 (-0.1272554E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0453247 magnetization
Broyden mixing:
rms(total) = 0.28145E-03 rms(broyden)= 0.28136E-03
rms(prec ) = 0.42163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9634
7.6192 4.1309 2.4646 2.4646 1.6954 1.6954 1.1032 1.1032 1.1703 1.1703
1.1849 0.9021 0.9021 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3079.19831561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68611534
PAW double counting = 5562.23529056 -5500.70442444
entropy T*S EENTRO = 0.02578231
eigenvalues EBANDS = -565.65636741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28323566 eV
energy without entropy = -89.30901797 energy(sigma->0) = -89.29182976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5015851E-04 (-0.6863883E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0453945 magnetization
Broyden mixing:
rms(total) = 0.21101E-03 rms(broyden)= 0.21089E-03
rms(prec ) = 0.30163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9715
7.7339 4.4631 2.5228 2.5228 1.9669 1.9669 1.0609 1.0609 1.1539 1.1539
1.1371 1.1371 0.9460 0.8754 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3079.18452726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68539492
PAW double counting = 5561.85880305 -5500.32775197
entropy T*S EENTRO = 0.02578292
eigenvalues EBANDS = -565.66967105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28328581 eV
energy without entropy = -89.30906873 energy(sigma->0) = -89.29188012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2015037E-04 (-0.3191858E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0453900 magnetization
Broyden mixing:
rms(total) = 0.17188E-03 rms(broyden)= 0.17182E-03
rms(prec ) = 0.22686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9626
7.8552 4.7228 2.7728 2.3831 2.0289 2.0289 1.1883 1.1883 1.1578 1.1578
1.1318 1.1318 0.9176 0.9176 0.9565 0.9565 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3079.18546217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68559736
PAW double counting = 5561.77537432 -5500.24439657
entropy T*S EENTRO = 0.02578215
eigenvalues EBANDS = -565.66888465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28330596 eV
energy without entropy = -89.30908811 energy(sigma->0) = -89.29190001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3213315E-05 (-0.1166760E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0453900 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.69353240
-Hartree energ DENC = -3079.18924263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68577800
PAW double counting = 5561.84775077 -5500.31678946
entropy T*S EENTRO = 0.02578195
eigenvalues EBANDS = -565.66527139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28330918 eV
energy without entropy = -89.30909113 energy(sigma->0) = -89.29190316
--------------------------------------------------------------------------------------------------------
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 -79.4816 2 -79.1176 3 -79.9775 4 -80.6438 5 -93.1603
6 -92.7996 7 -93.5370 8 -92.8456 9 -39.7141 10 -39.6867
11 -39.2392 12 -39.1670 13 -40.0975 14 -40.0928 15 -39.0921
16 -39.2773 17 -39.3316 18 -44.4763
E-fermi : -5.3165 XC(G=0): -2.5974 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0392 2.00000
2 -24.1564 2.00000
3 -23.5726 2.00000
4 -22.9799 2.00000
5 -14.2822 2.00000
6 -13.3712 2.00000
7 -12.9737 2.00000
8 -11.7386 2.00000
9 -10.6305 2.00000
10 -10.2064 2.00000
11 -9.6181 2.00000
12 -9.2610 2.00000
13 -9.1769 2.00000
14 -8.6483 2.00000
15 -8.5799 2.00000
16 -8.3187 2.00000
17 -8.1033 2.00000
18 -7.5873 2.00000
19 -7.2588 2.00000
20 -7.0656 2.00000
21 -6.7290 2.00000
22 -6.3840 2.00000
23 -6.1243 2.00000
24 -5.5529 2.07033
25 -5.4578 1.92427
26 -0.1077 -0.00000
27 -0.0832 -0.00000
28 0.2246 0.00000
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30 0.9068 0.00000
31 1.2011 0.00000
32 1.2814 0.00000
33 1.4610 0.00000
34 1.5491 0.00000
35 1.6822 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0399 2.00000
2 -24.1567 2.00000
3 -23.5731 2.00000
4 -22.9803 2.00000
5 -14.2824 2.00000
6 -13.3716 2.00000
7 -12.9740 2.00000
8 -11.7394 2.00000
9 -10.6297 2.00000
10 -10.2072 2.00000
11 -9.6185 2.00000
12 -9.2613 2.00000
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14 -8.6471 2.00000
15 -8.5804 2.00000
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18 -7.5878 2.00000
19 -7.2596 2.00000
20 -7.0671 2.00000
21 -6.7295 2.00000
22 -6.3859 2.00000
23 -6.1255 2.00000
24 -5.5534 2.07039
25 -5.4591 1.92891
26 -0.1415 -0.00000
27 0.0799 0.00000
28 0.3062 0.00000
29 0.6553 0.00000
30 0.7669 0.00000
31 1.0207 0.00000
32 1.2034 0.00000
33 1.3664 0.00000
34 1.5420 0.00000
35 1.7451 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0398 2.00000
2 -24.1569 2.00000
3 -23.5731 2.00000
4 -22.9803 2.00000
5 -14.2814 2.00000
6 -13.3716 2.00000
7 -12.9769 2.00000
8 -11.7386 2.00000
9 -10.6259 2.00000
10 -10.2028 2.00000
11 -9.6214 2.00000
12 -9.2747 2.00000
13 -9.1776 2.00000
14 -8.6465 2.00000
15 -8.5811 2.00000
16 -8.3165 2.00000
17 -8.1043 2.00000
18 -7.5870 2.00000
19 -7.2535 2.00000
20 -7.0605 2.00000
21 -6.7258 2.00000
22 -6.3838 2.00000
23 -6.1306 2.00000
24 -5.5624 2.07091
25 -5.4591 1.92884
26 -0.0551 -0.00000
27 -0.0466 -0.00000
28 0.2480 0.00000
29 0.6856 0.00000
30 0.8644 0.00000
31 1.0316 0.00000
32 1.2149 0.00000
33 1.3700 0.00000
34 1.6017 0.00000
35 1.7356 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0399 2.00000
2 -24.1569 2.00000
3 -23.5730 2.00000
4 -22.9803 2.00000
5 -14.2825 2.00000
6 -13.3715 2.00000
7 -12.9740 2.00000
8 -11.7392 2.00000
9 -10.6305 2.00000
10 -10.2069 2.00000
11 -9.6188 2.00000
12 -9.2618 2.00000
13 -9.1776 2.00000
14 -8.6487 2.00000
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18 -7.5885 2.00000
19 -7.2603 2.00000
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23 -6.1246 2.00000
24 -5.5540 2.07047
25 -5.4587 1.92749
26 -0.1373 -0.00000
27 0.0087 0.00000
28 0.2767 0.00000
29 0.6063 0.00000
30 0.7805 0.00000
31 1.2118 0.00000
32 1.3423 0.00000
33 1.3912 0.00000
34 1.4907 0.00000
35 1.7315 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0399 2.00000
2 -24.1569 2.00000
3 -23.5730 2.00000
4 -22.9803 2.00000
5 -14.2814 2.00000
6 -13.3717 2.00000
7 -12.9769 2.00000
8 -11.7387 2.00000
9 -10.6248 2.00000
10 -10.2030 2.00000
11 -9.6213 2.00000
12 -9.2747 2.00000
13 -9.1791 2.00000
14 -8.6448 2.00000
15 -8.5813 2.00000
16 -8.3170 2.00000
17 -8.1043 2.00000
18 -7.5865 2.00000
19 -7.2531 2.00000
20 -7.0614 2.00000
21 -6.7258 2.00000
22 -6.3849 2.00000
23 -6.1314 2.00000
24 -5.5616 2.07092
25 -5.4602 1.93246
26 -0.0775 -0.00000
27 0.1017 0.00000
28 0.3140 0.00000
29 0.6280 0.00000
30 0.8756 0.00000
31 1.0091 0.00000
32 1.1382 0.00000
33 1.2918 0.00000
34 1.4414 0.00000
35 1.6602 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0398 2.00000
2 -24.1568 2.00000
3 -23.5730 2.00000
4 -22.9804 2.00000
5 -14.2814 2.00000
6 -13.3715 2.00000
7 -12.9770 2.00000
8 -11.7387 2.00000
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13 -9.1778 2.00000
14 -8.6463 2.00000
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16 -8.3158 2.00000
17 -8.1045 2.00000
18 -7.5872 2.00000
19 -7.2539 2.00000
20 -7.0589 2.00000
21 -6.7260 2.00000
22 -6.3844 2.00000
23 -6.1303 2.00000
24 -5.5625 2.07091
25 -5.4595 1.93015
26 -0.1035 -0.00000
27 -0.0005 -0.00000
28 0.3218 0.00000
29 0.7130 0.00000
30 0.8780 0.00000
31 1.0255 0.00000
32 1.3230 0.00000
33 1.3566 0.00000
34 1.4756 0.00000
35 1.5597 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0399 2.00000
2 -24.1568 2.00000
3 -23.5731 2.00000
4 -22.9802 2.00000
5 -14.2824 2.00000
6 -13.3715 2.00000
7 -12.9740 2.00000
8 -11.7394 2.00000
9 -10.6294 2.00000
10 -10.2072 2.00000
11 -9.6186 2.00000
12 -9.2618 2.00000
13 -9.1791 2.00000
14 -8.6470 2.00000
15 -8.5804 2.00000
16 -8.3187 2.00000
17 -8.1044 2.00000
18 -7.5880 2.00000
19 -7.2600 2.00000
20 -7.0656 2.00000
21 -6.7298 2.00000
22 -6.3865 2.00000
23 -6.1251 2.00000
24 -5.5536 2.07041
25 -5.4595 1.92994
26 -0.1759 -0.00000
27 0.1218 0.00000
28 0.3986 0.00000
29 0.6327 0.00000
30 0.8587 0.00000
31 0.9901 0.00000
32 1.2364 0.00000
33 1.3603 0.00000
34 1.4943 0.00000
35 1.5754 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.0394 2.00000
2 -24.1564 2.00000
3 -23.5727 2.00000
4 -22.9799 2.00000
5 -14.2811 2.00000
6 -13.3714 2.00000
7 -12.9767 2.00000
8 -11.7384 2.00000
9 -10.6242 2.00000
10 -10.2026 2.00000
11 -9.6212 2.00000
12 -9.2748 2.00000
13 -9.1791 2.00000
14 -8.6443 2.00000
15 -8.5809 2.00000
16 -8.3157 2.00000
17 -8.1041 2.00000
18 -7.5862 2.00000
19 -7.2529 2.00000
20 -7.0595 2.00000
21 -6.7254 2.00000
22 -6.3851 2.00000
23 -6.1304 2.00000
24 -5.5613 2.07092
25 -5.4603 1.93269
26 -0.1257 -0.00000
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28 0.3580 0.00000
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30 0.9476 0.00000
31 1.1064 0.00000
32 1.2020 0.00000
33 1.3325 0.00000
34 1.4575 0.00000
35 1.5611 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
13.645 -16.717 -0.045 -0.024 0.015 0.057 0.030 -0.019
-16.717 20.509 0.058 0.030 -0.019 -0.073 -0.038 0.024
-0.045 0.058 -10.217 0.014 -0.044 12.616 -0.019 0.059
-0.024 0.030 0.014 -10.205 0.057 -0.019 12.598 -0.076
0.015 -0.019 -0.044 0.057 -10.298 0.059 -0.076 12.723
0.057 -0.073 12.616 -0.019 0.059 -15.495 0.026 -0.079
0.030 -0.038 -0.019 12.598 -0.076 0.026 -15.471 0.102
-0.019 0.024 0.059 -0.076 12.723 -0.079 0.102 -15.639
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.159 0.083 -0.054 0.064 0.034 -0.021
0.571 0.141 0.149 0.076 -0.048 0.030 0.015 -0.009
0.159 0.149 2.282 -0.026 0.082 0.294 -0.019 0.060
0.083 0.076 -0.026 2.287 -0.113 -0.019 0.282 -0.077
-0.054 -0.048 0.082 -0.113 2.448 0.060 -0.078 0.405
0.064 0.030 0.294 -0.019 0.060 0.043 -0.006 0.017
0.034 0.015 -0.019 0.282 -0.078 -0.006 0.040 -0.022
-0.021 -0.009 0.060 -0.077 0.405 0.017 -0.022 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 115.32420 1351.33766 -353.97041 -94.10582 -110.04845 -647.90097
Hartree 866.05068 1704.96879 508.17493 -53.08424 -75.71960 -455.09007
E(xc) -204.28821 -203.23871 -204.59110 -0.02121 -0.18826 -0.59636
Local -1569.60214 -3595.33799 -751.20750 140.68376 180.91702 1086.85710
n-local 14.03902 15.97930 14.58778 -2.61817 1.14477 2.73498
augment 8.09597 5.61861 8.35644 0.79559 0.10184 0.34575
Kinetic 761.05784 708.61455 768.95640 9.18148 3.71211 12.47547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7895744 -4.5247414 -2.1604040 0.8313976 -0.0805770 -1.1740936
in kB -2.8672155 -7.2494382 -3.4613503 1.3320464 -0.1290986 -1.8811061
external PRESSURE = -4.5260013 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
-----------------------------------------------------------------------------------------------
-.549E+02 0.197E+03 0.731E+02 0.610E+02 -.216E+03 -.829E+02 -.602E+01 0.187E+02 0.965E+01 0.467E-05 -.778E-03 -.460E-03
-.105E+03 -.444E+02 0.102E+03 0.990E+02 0.464E+02 -.105E+03 0.546E+01 -.192E+01 0.225E+01 -.201E-04 0.423E-03 -.154E-03
0.667E+02 0.704E+02 -.185E+03 -.601E+02 -.782E+02 0.201E+03 -.665E+01 0.784E+01 -.160E+02 -.216E-03 0.341E-03 -.410E-03
0.112E+03 -.102E+03 0.489E+02 -.101E+03 0.810E+02 -.691E+02 -.108E+02 0.213E+02 0.203E+02 0.248E-03 0.160E-03 -.236E-03
0.117E+03 0.149E+03 -.109E+02 -.118E+03 -.151E+03 0.100E+02 0.132E+01 0.255E+01 0.931E+00 0.386E-03 -.585E-03 -.724E-03
-.172E+03 0.641E+02 0.498E+02 0.176E+03 -.649E+02 -.500E+02 -.394E+01 0.704E+00 0.310E+00 -.137E-03 -.694E-03 -.118E-03
0.950E+02 -.797E+02 -.147E+03 -.971E+02 0.810E+02 0.150E+03 0.215E+01 -.115E+01 -.337E+01 -.509E-04 0.926E-03 -.260E-03
-.513E+02 -.146E+03 0.592E+02 0.585E+02 0.153E+03 -.624E+02 -.714E+01 -.723E+01 0.306E+01 -.281E-03 0.628E-03 0.181E-04
0.967E+01 0.419E+02 -.290E+02 -.968E+01 -.444E+02 0.309E+02 -.297E-03 0.254E+01 -.194E+01 0.343E-04 -.920E-04 -.609E-04
0.447E+02 0.173E+02 0.276E+02 -.471E+02 -.173E+02 -.296E+02 0.245E+01 0.188E-01 0.196E+01 0.299E-04 -.317E-04 -.725E-04
-.308E+02 0.203E+02 0.416E+02 0.319E+02 -.213E+02 -.443E+02 -.123E+01 0.121E+01 0.264E+01 -.689E-05 -.739E-04 -.446E-04
-.463E+02 0.866E+01 -.267E+02 0.483E+02 -.873E+01 0.289E+02 -.215E+01 0.106E+00 -.222E+01 0.166E-04 -.237E-04 -.311E-04
0.504E+02 -.114E+02 -.187E+02 -.539E+02 0.118E+02 0.192E+02 0.323E+01 -.360E+00 -.303E+00 0.185E-04 0.544E-04 -.853E-05
-.125E+02 -.246E+02 -.479E+02 0.143E+02 0.259E+02 0.505E+02 -.175E+01 -.139E+01 -.237E+01 0.436E-05 0.911E-04 0.246E-04
0.708E+01 -.445E+02 0.107E+02 -.830E+01 0.466E+02 -.106E+02 0.126E+01 -.217E+01 -.156E+00 0.532E-05 0.158E-04 -.186E-04
-.855E+01 -.205E+02 0.468E+02 0.899E+01 0.209E+02 -.498E+02 -.163E+00 -.436E+00 0.299E+01 -.107E-04 0.101E-03 -.365E-04
-.384E+02 -.287E+02 -.201E+02 0.410E+02 0.298E+02 0.221E+02 -.222E+01 -.949E+00 -.203E+01 -.705E-04 0.693E-04 -.465E-04
0.415E+02 -.984E+02 0.779E+01 -.435E+02 0.106E+03 -.859E+01 0.186E+01 -.771E+01 0.863E+00 0.125E-03 -.222E-03 -.194E-04
-----------------------------------------------------------------------------------------------
0.244E+02 -.316E+02 -.165E+02 -.142E-13 0.142E-13 -.746E-13 -.244E+02 0.317E+02 0.166E+02 0.782E-04 0.309E-03 -.266E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70902 2.27589 4.87934 0.117595 0.107967 -0.109121
5.35948 4.85058 4.35078 -0.238975 0.119817 -0.125825
3.21242 3.58470 6.66986 -0.032275 0.050719 -0.001440
3.21736 5.95166 5.34177 -0.122825 -0.104207 0.133986
3.30852 2.24034 5.70713 -0.089811 0.019151 0.095814
5.92970 3.33344 4.49254 0.148217 -0.106122 0.061322
2.82328 5.15536 6.78500 -0.001672 0.054939 -0.096275
5.11611 6.51945 4.29453 0.057123 -0.245145 -0.137943
3.29934 1.05762 6.60777 -0.010689 0.004380 -0.019106
2.13875 2.23483 4.77816 0.079007 -0.012930 0.016002
6.50810 2.78114 3.23335 -0.077199 0.222707 -0.038612
6.96473 3.28419 5.57268 -0.122555 0.034850 -0.016637
1.36546 5.32947 6.93226 -0.224386 0.026219 0.151028
3.61040 5.78871 7.86610 0.019467 -0.036343 0.155338
4.17411 7.74307 4.48257 0.041396 -0.135984 -0.103509
5.22707 6.72809 2.81631 0.280817 -0.009512 -0.031247
6.16546 6.96650 5.23356 0.312805 0.173859 0.001462
2.97157 6.90015 5.26687 -0.136039 -0.164364 0.064763
-----------------------------------------------------------------------------------
total drift: 0.003227 0.028792 0.011592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2833091783 eV
energy without entropy= -89.3090911300 energy(sigma->0) = -89.29190316
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.214
2 1.230 2.978 0.004 4.212
3 1.235 2.978 0.005 4.218
4 1.251 2.943 0.010 4.203
5 0.673 0.958 0.307 1.937
6 0.667 0.949 0.308 1.923
7 0.678 0.962 0.293 1.933
8 0.667 0.906 0.215 1.788
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.153 0.001 0.000 0.154
18 0.147 0.006 0.000 0.154
--------------------------------------------------
tot 9.15 15.66 1.15 25.96
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.464
User time (sec): 159.636
System time (sec): 0.828
Elapsed time (sec): 160.597
Maximum memory used (kb): 885784.
Average memory used (kb): N/A
Minor page faults: 179446
Major page faults: 0
Voluntary context switches: 2644