iterations/neb0_image02_iter271_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 09:09:06
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 0.456 0.268 0.488- 6 1.63 5 1.64
2 0.534 0.494 0.365- 6 1.64 8 1.65
3 0.311 0.357 0.699- 7 1.65 5 1.65
4 0.254 0.610 0.609- 18 0.97 7 1.65
5 0.326 0.240 0.584- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.350 0.428- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.241 0.503 0.733- 13 1.49 14 1.50 3 1.65 4 1.65
8 0.565 0.656 0.356- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.347 0.110 0.652- 5 1.49
10 0.204 0.238 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.375 0.537- 6 1.50
13 0.095 0.484 0.752- 7 1.49
14 0.311 0.554 0.855- 7 1.50
15 0.439 0.721 0.313- 8 1.48
16 0.674 0.684 0.259- 8 1.49
17 0.603 0.708 0.491- 8 1.50
18 0.341 0.652 0.594- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.456267900 0.267812660 0.487833920
0.534301030 0.494121900 0.365487370
0.311046320 0.357250330 0.699272170
0.254311830 0.610477650 0.608509610
0.325821640 0.240310570 0.583767770
0.583503510 0.350085170 0.427712020
0.241434320 0.502518570 0.733177380
0.564661260 0.655671390 0.355977690
0.346836520 0.110248470 0.652347700
0.204156810 0.238047040 0.497026410
0.642089580 0.268069160 0.318192270
0.682136290 0.375162410 0.537341240
0.094696880 0.484287390 0.752363360
0.310828320 0.553620280 0.855439570
0.438935210 0.721375950 0.312737960
0.674417730 0.683508870 0.259121290
0.603453130 0.708242660 0.491139990
0.341188110 0.651707710 0.593610060
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)
0.45626790 0.26781266 0.48783392
0.53430103 0.49412190 0.36548737
0.31104632 0.35725033 0.69927217
0.25431183 0.61047765 0.60850961
0.32582164 0.24031057 0.58376777
0.58350351 0.35008517 0.42771202
0.24143432 0.50251857 0.73317738
0.56466126 0.65567139 0.35597769
0.34683652 0.11024847 0.65234770
0.20415681 0.23804704 0.49702641
0.64208958 0.26806916 0.31819227
0.68213629 0.37516241 0.53734124
0.09469688 0.48428739 0.75236336
0.31082832 0.55362028 0.85543957
0.43893521 0.72137595 0.31273796
0.67441773 0.68350887 0.25912129
0.60345313 0.70824266 0.49113999
0.34118811 0.65170771 0.59361006
position of ions in cartesian coordinates (Angst):
4.56267900 2.67812660 4.87833920
5.34301030 4.94121900 3.65487370
3.11046320 3.57250330 6.99272170
2.54311830 6.10477650 6.08509610
3.25821640 2.40310570 5.83767770
5.83503510 3.50085170 4.27712020
2.41434320 5.02518570 7.33177380
5.64661260 6.55671390 3.55977690
3.46836520 1.10248470 6.52347700
2.04156810 2.38047040 4.97026410
6.42089580 2.68069160 3.18192270
6.82136290 3.75162410 5.37341240
0.94696880 4.84287390 7.52363360
3.10828320 5.53620280 8.55439570
4.38935210 7.21375950 3.12737960
6.74417730 6.83508870 2.59121290
6.03453130 7.08242660 4.91139990
3.41188110 6.51707710 5.93610060
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 4064 (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) : 0.3654326E+03 (-0.1429429E+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 = 827.03397698
-Hartree energ DENC = -2622.31318374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77136751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00811712
eigenvalues EBANDS = -271.77628740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.43257423 eV
energy without entropy = 365.44069135 energy(sigma->0) = 365.43527994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3640217E+03 (-0.3525500E+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 = 827.03397698
-Hartree energ DENC = -2622.31318374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77136751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00151191
eigenvalues EBANDS = -635.80759632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.41089434 eV
energy without entropy = 1.40938243 energy(sigma->0) = 1.41039037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9695290E+02 (-0.9662057E+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 = 827.03397698
-Hartree energ DENC = -2622.31318374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77136751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02315000
eigenvalues EBANDS = -732.78213649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54200775 eV
energy without entropy = -95.56515775 energy(sigma->0) = -95.54972441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4666996E+01 (-0.4656356E+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 = 827.03397698
-Hartree energ DENC = -2622.31318374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77136751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02845708
eigenvalues EBANDS = -737.45443964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20900382 eV
energy without entropy = -100.23746089 energy(sigma->0) = -100.21848951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9272204E-01 (-0.9269081E-01)
number of electron 49.9999992 magnetization
augmentation part 2.6689944 magnetization
Broyden mixing:
rms(total) = 0.22166E+01 rms(broyden)= 0.22156E+01
rms(prec ) = 0.27281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2622.31318374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77136751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02817677
eigenvalues EBANDS = -737.54688138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30172586 eV
energy without entropy = -100.32990263 energy(sigma->0) = -100.31111812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8639831E+01 (-0.3091704E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1058328 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2725.27064826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54488393
PAW double counting = 3098.53038142 -3036.93718592
entropy T*S EENTRO = 0.02811337
eigenvalues EBANDS = -631.22656760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66189489 eV
energy without entropy = -91.69000826 energy(sigma->0) = -91.67126601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8142329E+00 (-0.1805438E+00)
number of electron 49.9999995 magnetization
augmentation part 2.0182972 magnetization
Broyden mixing:
rms(total) = 0.48423E+00 rms(broyden)= 0.48416E+00
rms(prec ) = 0.58976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1423 1.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2751.30588356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63204440
PAW double counting = 4716.92655517 -4655.43809563
entropy T*S EENTRO = 0.02589968
eigenvalues EBANDS = -606.35731022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84766199 eV
energy without entropy = -90.87356167 energy(sigma->0) = -90.85629521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3770631E+00 (-0.5520344E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0413068 magnetization
Broyden mixing:
rms(total) = 0.16929E+00 rms(broyden)= 0.16927E+00
rms(prec ) = 0.22883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.1934 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2765.99763227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86272964
PAW double counting = 5421.99497501 -5360.50425290
entropy T*S EENTRO = 0.02443766
eigenvalues EBANDS = -592.51998418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47059887 eV
energy without entropy = -90.49503653 energy(sigma->0) = -90.47874476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8328443E-01 (-0.1309776E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0448480 magnetization
Broyden mixing:
rms(total) = 0.42445E-01 rms(broyden)= 0.42423E-01
rms(prec ) = 0.83167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.4039 1.1087 1.1087 1.4915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2781.73275951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89119330
PAW double counting = 5725.76541461 -5664.32825923
entropy T*S EENTRO = 0.02397847
eigenvalues EBANDS = -577.67601027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38731445 eV
energy without entropy = -90.41129292 energy(sigma->0) = -90.39530727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4152643E-02 (-0.4490308E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0347618 magnetization
Broyden mixing:
rms(total) = 0.32321E-01 rms(broyden)= 0.32307E-01
rms(prec ) = 0.54367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
2.2079 2.2079 0.9340 1.1347 1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2789.93759027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25181443
PAW double counting = 5766.56612161 -5705.14405903
entropy T*S EENTRO = 0.02367114
eigenvalues EBANDS = -569.81224786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38316180 eV
energy without entropy = -90.40683295 energy(sigma->0) = -90.39105218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4421030E-02 (-0.8690580E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0391270 magnetization
Broyden mixing:
rms(total) = 0.11487E-01 rms(broyden)= 0.11479E-01
rms(prec ) = 0.30750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
2.6323 2.1317 1.0495 1.0495 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2790.58843108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17787445
PAW double counting = 5707.86311705 -5646.40501421
entropy T*S EENTRO = 0.02383799
eigenvalues EBANDS = -569.12809522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38758283 eV
energy without entropy = -90.41142082 energy(sigma->0) = -90.39552883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2169282E-02 (-0.4531968E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0400642 magnetization
Broyden mixing:
rms(total) = 0.11401E-01 rms(broyden)= 0.11399E-01
rms(prec ) = 0.22536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.6704 2.6704 1.1679 1.1679 0.9705 1.0369 1.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2793.18761702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27121430
PAW double counting = 5716.41120145 -5654.94872127
entropy T*S EENTRO = 0.02362217
eigenvalues EBANDS = -566.62857993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38975212 eV
energy without entropy = -90.41337429 energy(sigma->0) = -90.39762617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.3262061E-02 (-0.1656517E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0392906 magnetization
Broyden mixing:
rms(total) = 0.84381E-02 rms(broyden)= 0.84360E-02
rms(prec ) = 0.14715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6123
3.1403 2.2711 2.2711 0.9434 1.1036 1.1036 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2794.34634692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26774502
PAW double counting = 5698.65060339 -5637.18101227
entropy T*S EENTRO = 0.02345175
eigenvalues EBANDS = -565.47658332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39301418 eV
energy without entropy = -90.41646593 energy(sigma->0) = -90.40083143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2799101E-02 (-0.9289280E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0380658 magnetization
Broyden mixing:
rms(total) = 0.56978E-02 rms(broyden)= 0.56962E-02
rms(prec ) = 0.89722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
4.3986 2.5826 2.3098 1.1774 1.1774 1.0944 0.9260 0.9940 0.9940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2795.66514811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31019447
PAW double counting = 5711.98701216 -5650.51741941
entropy T*S EENTRO = 0.02343093
eigenvalues EBANDS = -564.20301149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39581328 eV
energy without entropy = -90.41924420 energy(sigma->0) = -90.40362359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1848452E-02 (-0.3137581E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0376186 magnetization
Broyden mixing:
rms(total) = 0.31282E-02 rms(broyden)= 0.31273E-02
rms(prec ) = 0.51647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
5.5800 2.7351 2.1931 1.8305 1.0442 1.0442 1.1197 1.1197 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2796.16464353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31535798
PAW double counting = 5707.97852348 -5646.50972873
entropy T*S EENTRO = 0.02339071
eigenvalues EBANDS = -563.70968981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39766173 eV
energy without entropy = -90.42105244 energy(sigma->0) = -90.40545863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1492331E-02 (-0.4750702E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0389254 magnetization
Broyden mixing:
rms(total) = 0.31590E-02 rms(broyden)= 0.31564E-02
rms(prec ) = 0.43327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8075
5.8323 2.7860 2.4882 1.7824 1.0160 1.0160 1.1259 1.1259 0.9719 0.9719
0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2796.08283091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30098717
PAW double counting = 5703.96977264 -5642.49870329
entropy T*S EENTRO = 0.02342285
eigenvalues EBANDS = -563.78093071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39915406 eV
energy without entropy = -90.42257691 energy(sigma->0) = -90.40696168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4816971E-03 (-0.1112456E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0387303 magnetization
Broyden mixing:
rms(total) = 0.21856E-02 rms(broyden)= 0.21852E-02
rms(prec ) = 0.28203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7703
6.0640 2.8145 2.5048 1.7990 1.0538 1.0538 1.1692 1.1692 1.0556 0.9699
0.7947 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2796.16561127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30453220
PAW double counting = 5707.37242464 -5645.90258609
entropy T*S EENTRO = 0.02346538
eigenvalues EBANDS = -563.70098880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39963576 eV
energy without entropy = -90.42310113 energy(sigma->0) = -90.40745755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1523923E-03 (-0.7366860E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0384235 magnetization
Broyden mixing:
rms(total) = 0.14063E-02 rms(broyden)= 0.14053E-02
rms(prec ) = 0.19312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8382
6.7641 3.3419 2.5413 2.0220 1.2571 1.1221 1.1221 0.9563 0.9563 1.0236
1.0236 0.8834 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2796.15845921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30380970
PAW double counting = 5708.25112219 -5646.78154943
entropy T*S EENTRO = 0.02344988
eigenvalues EBANDS = -563.70728946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39978815 eV
energy without entropy = -90.42323803 energy(sigma->0) = -90.40760478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.1534001E-03 (-0.2443651E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0383664 magnetization
Broyden mixing:
rms(total) = 0.69094E-03 rms(broyden)= 0.69046E-03
rms(prec ) = 0.91843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
7.0266 3.8206 2.5890 2.2249 1.6145 0.9875 0.9875 1.0152 1.0152 1.1236
1.1236 0.9283 0.9283 0.8352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2796.15328470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30252184
PAW double counting = 5707.66764108 -5646.19801264
entropy T*S EENTRO = 0.02341059
eigenvalues EBANDS = -563.71134591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39994155 eV
energy without entropy = -90.42335214 energy(sigma->0) = -90.40774508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1057575E-03 (-0.2265177E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0384566 magnetization
Broyden mixing:
rms(total) = 0.53750E-03 rms(broyden)= 0.53704E-03
rms(prec ) = 0.69146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8982
7.3274 4.1031 2.5758 2.5758 1.6235 0.9224 0.9224 1.0484 1.0484 1.3119
1.1342 1.1342 0.9823 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2796.12264017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30086689
PAW double counting = 5707.26247992 -5645.79253588
entropy T*S EENTRO = 0.02339577
eigenvalues EBANDS = -563.74074203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40004731 eV
energy without entropy = -90.42344308 energy(sigma->0) = -90.40784590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4694770E-04 (-0.5335139E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0384315 magnetization
Broyden mixing:
rms(total) = 0.34785E-03 rms(broyden)= 0.34783E-03
rms(prec ) = 0.45075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
7.5975 4.4832 2.7236 2.5147 1.9001 0.9879 0.9879 1.4491 1.0459 1.0459
1.1173 1.1173 0.9748 0.9748 0.8470 0.8470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2796.11374524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30075510
PAW double counting = 5707.48324492 -5646.01346142
entropy T*S EENTRO = 0.02339812
eigenvalues EBANDS = -563.74941390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40009426 eV
energy without entropy = -90.42349237 energy(sigma->0) = -90.40789363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1148893E-04 (-0.4769129E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0383687 magnetization
Broyden mixing:
rms(total) = 0.28311E-03 rms(broyden)= 0.28289E-03
rms(prec ) = 0.33998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
7.5872 4.4867 2.7210 2.5072 1.8873 0.9889 0.9889 1.4102 1.0489 1.0489
1.1146 1.1146 0.9769 0.9769 0.8132 0.8132 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2796.11973740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30130895
PAW double counting = 5707.80975083 -5646.34010849
entropy T*S EENTRO = 0.02340582
eigenvalues EBANDS = -563.74385363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40010574 eV
energy without entropy = -90.42351156 energy(sigma->0) = -90.40790768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8236698E-06 (-0.1164379E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0383687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.03397698
-Hartree energ DENC = -2796.11872875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30120664
PAW double counting = 5707.67658334 -5646.20690088
entropy T*S EENTRO = 0.02340577
eigenvalues EBANDS = -563.74480087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40010657 eV
energy without entropy = -90.42351234 energy(sigma->0) = -90.40790849
--------------------------------------------------------------------------------------------------------
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 -79.7534 2 -79.7288 3 -79.6141 4 -79.6240 5 -93.1675
6 -93.1543 7 -92.9262 8 -92.8621 9 -39.7265 10 -39.6710
11 -39.6510 12 -39.6595 13 -39.5174 14 -39.5035 15 -39.8399
16 -39.8536 17 -39.8396 18 -43.9322
E-fermi : -5.8423 XC(G=0): -2.6782 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2075 2.00000
2 -24.0271 2.00000
3 -23.6748 2.00000
4 -23.3549 2.00000
5 -14.1424 2.00000
6 -13.3253 2.00000
7 -12.6268 2.00000
8 -11.6154 2.00000
9 -10.5694 2.00000
10 -9.7191 2.00000
11 -9.4859 2.00000
12 -9.2424 2.00000
13 -9.0207 2.00000
14 -8.6574 2.00000
15 -8.4443 2.00000
16 -8.2137 2.00000
17 -7.9985 2.00000
18 -7.7024 2.00000
19 -7.1439 2.00000
20 -6.8382 2.00000
21 -6.7511 2.00000
22 -6.5686 2.00000
23 -6.3834 2.00088
24 -6.1550 2.04949
25 -5.9894 1.94321
26 -0.1395 0.00000
27 0.0860 0.00000
28 0.5066 0.00000
29 0.6011 0.00000
30 0.6875 0.00000
31 1.0825 0.00000
32 1.4073 0.00000
33 1.4771 0.00000
34 1.5519 0.00000
35 1.7171 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2080 2.00000
2 -24.0276 2.00000
3 -23.6753 2.00000
4 -23.3554 2.00000
5 -14.1427 2.00000
6 -13.3256 2.00000
7 -12.6274 2.00000
8 -11.6157 2.00000
9 -10.5691 2.00000
10 -9.7188 2.00000
11 -9.4885 2.00000
12 -9.2427 2.00000
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14 -8.6579 2.00000
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16 -8.2129 2.00000
17 -7.9993 2.00000
18 -7.7034 2.00000
19 -7.1465 2.00000
20 -6.8397 2.00000
21 -6.7515 2.00000
22 -6.5696 2.00000
23 -6.3856 2.00083
24 -6.1482 2.05265
25 -5.9964 1.96414
26 -0.1068 0.00000
27 0.1639 0.00000
28 0.5539 0.00000
29 0.6205 0.00000
30 0.7322 0.00000
31 0.8643 0.00000
32 1.2418 0.00000
33 1.4341 0.00000
34 1.6197 0.00000
35 1.7103 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0277 2.00000
3 -23.6754 2.00000
4 -23.3553 2.00000
5 -14.1424 2.00000
6 -13.3255 2.00000
7 -12.6280 2.00000
8 -11.6160 2.00000
9 -10.5671 2.00000
10 -9.7214 2.00000
11 -9.4864 2.00000
12 -9.2432 2.00000
13 -9.0207 2.00000
14 -8.6566 2.00000
15 -8.4449 2.00000
16 -8.2161 2.00000
17 -8.0019 2.00000
18 -7.7012 2.00000
19 -7.1439 2.00000
20 -6.8409 2.00000
21 -6.7536 2.00000
22 -6.5711 2.00000
23 -6.3803 2.00095
24 -6.1560 2.04904
25 -5.9863 1.93317
26 -0.1258 0.00000
27 0.1835 0.00000
28 0.4976 0.00000
29 0.5939 0.00000
30 0.8401 0.00000
31 0.9874 0.00000
32 1.0342 0.00000
33 1.4129 0.00000
34 1.5530 0.00000
35 1.6757 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2080 2.00000
2 -24.0276 2.00000
3 -23.6753 2.00000
4 -23.3553 2.00000
5 -14.1427 2.00000
6 -13.3253 2.00000
7 -12.6274 2.00000
8 -11.6160 2.00000
9 -10.5694 2.00000
10 -9.7197 2.00000
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12 -9.2443 2.00000
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20 -6.8377 2.00000
21 -6.7515 2.00000
22 -6.5693 2.00000
23 -6.3847 2.00085
24 -6.1563 2.04893
25 -5.9898 1.94459
26 -0.1116 0.00000
27 0.1634 0.00000
28 0.4976 0.00000
29 0.5742 0.00000
30 0.7613 0.00000
31 0.9949 0.00000
32 1.1561 0.00000
33 1.4344 0.00000
34 1.5417 0.00000
35 1.6639 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0277 2.00000
3 -23.6752 2.00000
4 -23.3553 2.00000
5 -14.1424 2.00000
6 -13.3255 2.00000
7 -12.6282 2.00000
8 -11.6158 2.00000
9 -10.5665 2.00000
10 -9.7205 2.00000
11 -9.4887 2.00000
12 -9.2431 2.00000
13 -9.0198 2.00000
14 -8.6566 2.00000
15 -8.4449 2.00000
16 -8.2150 2.00000
17 -8.0021 2.00000
18 -7.7015 2.00000
19 -7.1458 2.00000
20 -6.8415 2.00000
21 -6.7532 2.00000
22 -6.5709 2.00000
23 -6.3815 2.00092
24 -6.1486 2.05246
25 -5.9927 1.95338
26 -0.0906 0.00000
27 0.2216 0.00000
28 0.5274 0.00000
29 0.6890 0.00000
30 0.8133 0.00000
31 0.9432 0.00000
32 1.1580 0.00000
33 1.2752 0.00000
34 1.4611 0.00000
35 1.5839 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2080 2.00000
2 -24.0276 2.00000
3 -23.6754 2.00000
4 -23.3553 2.00000
5 -14.1425 2.00000
6 -13.3252 2.00000
7 -12.6283 2.00000
8 -11.6162 2.00000
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13 -9.0189 2.00000
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17 -8.0026 2.00000
18 -7.7008 2.00000
19 -7.1447 2.00000
20 -6.8394 2.00000
21 -6.7534 2.00000
22 -6.5710 2.00000
23 -6.3807 2.00094
24 -6.1567 2.04874
25 -5.9860 1.93219
26 -0.1074 0.00000
27 0.2183 0.00000
28 0.5513 0.00000
29 0.6263 0.00000
30 0.8086 0.00000
31 0.9878 0.00000
32 1.1096 0.00000
33 1.2341 0.00000
34 1.4944 0.00000
35 1.6415 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0276 2.00000
3 -23.6753 2.00000
4 -23.3554 2.00000
5 -14.1428 2.00000
6 -13.3253 2.00000
7 -12.6275 2.00000
8 -11.6158 2.00000
9 -10.5688 2.00000
10 -9.7189 2.00000
11 -9.4886 2.00000
12 -9.2440 2.00000
13 -9.0188 2.00000
14 -8.6569 2.00000
15 -8.4450 2.00000
16 -8.2136 2.00000
17 -7.9998 2.00000
18 -7.7028 2.00000
19 -7.1475 2.00000
20 -6.8383 2.00000
21 -6.7513 2.00000
22 -6.5695 2.00000
23 -6.3861 2.00082
24 -6.1483 2.05257
25 -5.9964 1.96429
26 -0.0872 0.00000
27 0.2136 0.00000
28 0.5767 0.00000
29 0.6243 0.00000
30 0.7753 0.00000
31 0.9880 0.00000
32 1.2153 0.00000
33 1.3021 0.00000
34 1.4149 0.00000
35 1.6097 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2075 2.00000
2 -24.0274 2.00000
3 -23.6749 2.00000
4 -23.3549 2.00000
5 -14.1423 2.00000
6 -13.3249 2.00000
7 -12.6281 2.00000
8 -11.6156 2.00000
9 -10.5660 2.00000
10 -9.7204 2.00000
11 -9.4884 2.00000
12 -9.2440 2.00000
13 -9.0179 2.00000
14 -8.6551 2.00000
15 -8.4448 2.00000
16 -8.2152 2.00000
17 -8.0024 2.00000
18 -7.7005 2.00000
19 -7.1461 2.00000
20 -6.8397 2.00000
21 -6.7525 2.00000
22 -6.5705 2.00000
23 -6.3816 2.00092
24 -6.1483 2.05261
25 -5.9920 1.95139
26 -0.0655 0.00000
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30 0.9092 0.00000
31 1.0731 0.00000
32 1.1213 0.00000
33 1.2906 0.00000
34 1.3624 0.00000
35 1.5094 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
13.693 -16.778 -0.028 -0.017 -0.000 0.035 0.021 0.000
-16.778 20.589 0.035 0.021 0.000 -0.045 -0.027 -0.000
-0.028 0.035 -10.259 0.026 -0.048 12.674 -0.035 0.065
-0.017 0.021 0.026 -10.274 0.069 -0.035 12.694 -0.092
-0.000 0.000 -0.048 0.069 -10.346 0.065 -0.092 12.790
0.035 -0.045 12.674 -0.035 0.065 -15.577 0.048 -0.087
0.021 -0.027 -0.035 12.694 -0.092 0.048 -15.604 0.124
0.000 -0.000 0.065 -0.092 12.790 -0.087 0.124 -15.732
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.097 0.055 0.003 0.039 0.023 0.001
0.583 0.140 0.090 0.053 -0.000 0.017 0.010 0.000
0.097 0.090 2.278 -0.052 0.099 0.281 -0.036 0.066
0.055 0.053 -0.052 2.315 -0.141 -0.036 0.303 -0.095
0.003 -0.000 0.099 -0.141 2.451 0.066 -0.095 0.399
0.039 0.017 0.281 -0.036 0.066 0.039 -0.010 0.019
0.023 0.010 -0.036 0.303 -0.095 -0.010 0.046 -0.027
0.001 0.000 0.066 -0.095 0.399 0.019 -0.027 0.074
------------------------ 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 12.51457 822.56009 -8.04275 11.39244 -166.57046 -604.61914
Hartree 746.46598 1282.10540 767.54274 -24.24924 -94.82227 -425.19705
E(xc) -204.05008 -203.52115 -204.26602 0.16594 -0.17843 -0.34786
Local -1333.45205 -2664.00729 -1351.56390 23.76456 252.35378 1013.44086
n-local 16.96145 16.61137 16.16718 0.28670 -0.46757 -0.43639
augment 6.88199 6.77815 8.01464 -0.64216 0.45458 0.66795
Kinetic 743.74819 729.04040 761.08750 -10.89734 8.86476 16.29102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3968924 -2.8999623 -3.5275514 -0.1791041 -0.3656125 -0.2006019
in kB -5.4424240 -4.6462539 -5.6517628 -0.2869566 -0.5857760 -0.3213998
external PRESSURE = -5.2468136 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
-----------------------------------------------------------------------------------------------
-.315E+02 0.151E+03 0.558E+02 0.314E+02 -.162E+03 -.626E+02 -.101E+00 0.113E+02 0.688E+01 0.551E-03 -.792E-03 -.258E-03
-.144E+02 -.428E+02 0.122E+03 -.141E+01 0.388E+02 -.133E+03 0.159E+02 0.390E+01 0.106E+02 -.204E-03 -.243E-03 -.817E-05
0.147E+02 0.726E+02 -.159E+03 -.398E+01 -.780E+02 0.175E+03 -.106E+02 0.515E+01 -.161E+02 0.120E-03 -.999E-04 0.767E-03
0.110E+03 -.153E+03 0.494E+02 -.144E+03 0.158E+03 -.676E+02 0.339E+02 -.422E+01 0.181E+02 0.441E-03 0.574E-03 0.566E-03
0.910E+02 0.146E+03 -.918E+00 -.936E+02 -.148E+03 0.703E+00 0.265E+01 0.294E+01 0.238E+00 0.132E-03 0.463E-04 0.479E-03
-.155E+03 0.639E+02 0.299E+02 0.158E+03 -.650E+02 -.297E+02 -.365E+01 0.115E+01 -.214E+00 -.386E-03 0.452E-03 -.148E-03
0.859E+02 -.466E+02 -.141E+03 -.874E+02 0.482E+02 0.143E+03 0.132E+01 -.158E+01 -.195E+01 0.163E-03 -.560E-03 0.489E-03
-.490E+02 -.142E+03 0.441E+02 0.492E+02 0.145E+03 -.442E+02 -.147E+00 -.304E+01 0.214E+00 -.137E-03 -.606E-03 0.149E-03
0.157E+01 0.456E+02 -.216E+02 -.112E+01 -.484E+02 0.231E+02 -.451E+00 0.280E+01 -.148E+01 -.229E-04 -.172E-03 0.104E-03
0.436E+02 0.175E+02 0.258E+02 -.461E+02 -.176E+02 -.276E+02 0.255E+01 0.496E-01 0.183E+01 -.963E-04 -.680E-04 0.404E-04
-.292E+02 0.290E+02 0.347E+02 0.304E+02 -.307E+02 -.370E+02 -.125E+01 0.176E+01 0.235E+01 0.115E-04 -.117E-03 -.563E-04
-.433E+02 0.103E+01 -.276E+02 0.453E+02 -.530E+00 0.298E+02 -.205E+01 -.503E+00 -.228E+01 0.633E-04 -.201E-04 0.105E-03
0.479E+02 0.421E+00 -.188E+02 -.510E+02 -.772E+00 0.192E+02 0.312E+01 0.378E+00 -.408E+00 -.113E-03 -.350E-04 0.694E-04
-.100E+02 -.193E+02 -.444E+02 0.114E+02 0.203E+02 0.469E+02 -.144E+01 -.106E+01 -.256E+01 0.374E-04 0.568E-04 0.657E-04
0.238E+02 -.294E+02 0.209E+02 -.266E+02 0.308E+02 -.219E+02 0.270E+01 -.139E+01 0.933E+00 -.336E-04 0.123E-03 0.182E-05
-.305E+02 -.185E+02 0.277E+02 0.328E+02 0.191E+02 -.298E+02 -.230E+01 -.588E+00 0.204E+01 0.494E-04 0.930E-04 -.681E-04
-.202E+02 -.279E+02 -.254E+02 0.210E+02 0.289E+02 0.280E+02 -.818E+00 -.107E+01 -.271E+01 -.319E-04 0.763E-04 0.957E-04
-.683E+02 -.593E+02 0.112E+02 0.754E+02 0.629E+02 -.127E+02 -.722E+01 -.362E+01 0.145E+01 0.453E-03 0.261E-03 0.147E-04
-----------------------------------------------------------------------------------------------
-.320E+02 -.124E+02 -.169E+02 -.284E-13 0.156E-12 0.231E-13 0.320E+02 0.124E+02 0.169E+02 0.997E-03 -.103E-02 0.241E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56268 2.67813 4.87834 -0.207176 -0.094085 0.099761
5.34301 4.94122 3.65487 0.072760 -0.150162 0.030465
3.11046 3.57250 6.99272 0.081454 -0.272400 -0.221778
2.54312 6.10478 6.08510 0.129751 0.055678 -0.036985
3.25822 2.40311 5.83768 0.028583 0.228043 0.022964
5.83504 3.50085 4.27712 0.147913 0.052775 -0.052222
2.41434 5.02519 7.33177 -0.122751 0.085421 0.207885
5.64661 6.55671 3.55978 0.016958 -0.006826 0.093963
3.46837 1.10248 6.52348 0.002394 0.003354 0.027493
2.04157 2.38047 4.97026 0.060557 0.002884 0.047526
6.42090 2.68069 3.18192 -0.021148 0.035901 0.033287
6.82136 3.75162 5.37341 -0.039152 0.002299 -0.045640
0.94697 4.84287 7.52363 0.107358 0.027599 -0.016810
3.10828 5.53620 8.55440 -0.066228 -0.052820 -0.088230
4.38935 7.21376 3.12738 -0.074097 0.096575 -0.056727
6.74418 6.83509 2.59121 0.010635 0.011834 -0.008973
6.03453 7.08243 4.91140 -0.013424 -0.014601 -0.047825
3.41188 6.51708 5.93610 -0.114388 -0.011467 0.011846
-----------------------------------------------------------------------------------
total drift: 0.006363 0.003137 0.005798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4001065677 eV
energy without entropy= -90.4235123392 energy(sigma->0) = -90.40790849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.235 2.972 0.005 4.212
3 1.237 2.968 0.005 4.210
4 1.246 2.941 0.011 4.198
5 0.670 0.950 0.302 1.923
6 0.669 0.958 0.311 1.939
7 0.675 0.960 0.299 1.933
8 0.688 0.982 0.205 1.874
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 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 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 161.348
User time (sec): 160.472
System time (sec): 0.876
Elapsed time (sec): 161.411
Maximum memory used (kb): 889788.
Average memory used (kb): N/A
Minor page faults: 172451
Major page faults: 0
Voluntary context switches: 2364