./iterations/neb0_image02_iter282_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 09:40:07
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 0.455 0.269 0.485- 6 1.63 5 1.64
2 0.538 0.494 0.366- 6 1.64 8 1.65
3 0.311 0.359 0.697- 7 1.64 5 1.65
4 0.253 0.612 0.610- 18 0.98 7 1.66
5 0.325 0.241 0.582- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.240 0.502 0.734- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.566 0.656 0.357- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.348 0.111 0.651- 5 1.49
10 0.203 0.238 0.496- 5 1.49
11 0.643 0.268 0.318- 6 1.48
12 0.682 0.374 0.538- 6 1.49
13 0.094 0.484 0.755- 7 1.49
14 0.311 0.552 0.855- 7 1.49
15 0.439 0.721 0.315- 8 1.49
16 0.674 0.686 0.258- 8 1.50
17 0.604 0.708 0.492- 8 1.50
18 0.341 0.649 0.594- 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)
0.455027900 0.268763700 0.485440880
0.537690260 0.493811660 0.365536590
0.311476970 0.358935260 0.696947370
0.252591070 0.611748170 0.610171010
0.324952890 0.241022880 0.582092060
0.584203840 0.349276190 0.428051660
0.240229770 0.502486000 0.734006270
0.565555230 0.655979000 0.356784160
0.347669100 0.111191040 0.651318790
0.203478680 0.237976170 0.496163880
0.642770140 0.268054640 0.318496260
0.681693920 0.373545490 0.538281610
0.094050000 0.483535570 0.754974890
0.310678880 0.552317600 0.855211500
0.438552740 0.721140960 0.314781960
0.673600490 0.685819770 0.257658140
0.604442520 0.707918850 0.491640240
0.341422080 0.648995300 0.593500390
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)
0.45502790 0.26876370 0.48544088
0.53769026 0.49381166 0.36553659
0.31147697 0.35893526 0.69694737
0.25259107 0.61174817 0.61017101
0.32495289 0.24102288 0.58209206
0.58420384 0.34927619 0.42805166
0.24022977 0.50248600 0.73400627
0.56555523 0.65597900 0.35678416
0.34766910 0.11119104 0.65131879
0.20347868 0.23797617 0.49616388
0.64277014 0.26805464 0.31849626
0.68169392 0.37354549 0.53828161
0.09405000 0.48353557 0.75497489
0.31067888 0.55231760 0.85521150
0.43855274 0.72114096 0.31478196
0.67360049 0.68581977 0.25765814
0.60444252 0.70791885 0.49164024
0.34142208 0.64899530 0.59350039
position of ions in cartesian coordinates (Angst):
4.55027900 2.68763700 4.85440880
5.37690260 4.93811660 3.65536590
3.11476970 3.58935260 6.96947370
2.52591070 6.11748170 6.10171010
3.24952890 2.41022880 5.82092060
5.84203840 3.49276190 4.28051660
2.40229770 5.02486000 7.34006270
5.65555230 6.55979000 3.56784160
3.47669100 1.11191040 6.51318790
2.03478680 2.37976170 4.96163880
6.42770140 2.68054640 3.18496260
6.81693920 3.73545490 5.38281610
0.94050000 4.83535570 7.54974890
3.10678880 5.52317600 8.55211500
4.38552740 7.21140960 3.14781960
6.73600490 6.85819770 2.57658140
6.04442520 7.07918850 4.91640240
3.41422080 6.48995300 5.93500390
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1349
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) : 0.3652893E+03 (-0.1429442E+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 = 825.91273885
-Hartree energ DENC = -2621.17112274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77313868
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01093926
eigenvalues EBANDS = -271.93934608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.28928744 eV
energy without entropy = 365.30022670 energy(sigma->0) = 365.29293386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3637930E+03 (-0.3521557E+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 = 825.91273885
-Hartree energ DENC = -2621.17112274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77313868
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00171202
eigenvalues EBANDS = -635.74504726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.49623754 eV
energy without entropy = 1.49452553 energy(sigma->0) = 1.49566687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9708170E+02 (-0.9674806E+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 = 825.91273885
-Hartree energ DENC = -2621.17112274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77313868
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02322786
eigenvalues EBANDS = -732.84826129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58546065 eV
energy without entropy = -95.60868851 energy(sigma->0) = -95.59320327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4639828E+01 (-0.4628950E+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 = 825.91273885
-Hartree energ DENC = -2621.17112274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77313868
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02965212
eigenvalues EBANDS = -737.49451370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22528880 eV
energy without entropy = -100.25494092 energy(sigma->0) = -100.23517284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9215737E-01 (-0.9212252E-01)
number of electron 49.9999991 magnetization
augmentation part 2.6684864 magnetization
Broyden mixing:
rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01
rms(prec ) = 0.27307E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2621.17112274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77313868
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02932094
eigenvalues EBANDS = -737.58633989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31744616 eV
energy without entropy = -100.34676711 energy(sigma->0) = -100.32721981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8653523E+01 (-0.3087503E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1061354 magnetization
Broyden mixing:
rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.13015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2724.25753222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55064869
PAW double counting = 3101.31183461 -3039.72056455
entropy T*S EENTRO = 0.03148665
eigenvalues EBANDS = -631.12768680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66392360 eV
energy without entropy = -91.69541025 energy(sigma->0) = -91.67441915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8178901E+00 (-0.1817437E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0183999 magnetization
Broyden mixing:
rms(total) = 0.48465E+00 rms(broyden)= 0.48458E+00
rms(prec ) = 0.59001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1405 1.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2750.50874143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64852562
PAW double counting = 4724.63695756 -4663.15293476
entropy T*S EENTRO = 0.03153586
eigenvalues EBANDS = -606.04926643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84603355 eV
energy without entropy = -90.87756940 energy(sigma->0) = -90.85654550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3775745E+00 (-0.5467235E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0404144 magnetization
Broyden mixing:
rms(total) = 0.16997E+00 rms(broyden)= 0.16995E+00
rms(prec ) = 0.22953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.1845 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2765.33015858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88422440
PAW double counting = 5435.72720611 -5374.24146638
entropy T*S EENTRO = 0.02729260
eigenvalues EBANDS = -592.08344724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46845904 eV
energy without entropy = -90.49575164 energy(sigma->0) = -90.47755657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8356383E-01 (-0.1285130E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0445408 magnetization
Broyden mixing:
rms(total) = 0.42922E-01 rms(broyden)= 0.42898E-01
rms(prec ) = 0.83683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
2.3585 1.1248 1.1248 1.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2780.78206181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89381572
PAW double counting = 5733.91789609 -5672.48331338
entropy T*S EENTRO = 0.02546024
eigenvalues EBANDS = -577.50458211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38489521 eV
energy without entropy = -90.41035545 energy(sigma->0) = -90.39338196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4035241E-02 (-0.4229431E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0354657 magnetization
Broyden mixing:
rms(total) = 0.32625E-01 rms(broyden)= 0.32610E-01
rms(prec ) = 0.56778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.0373 2.0373 0.9407 1.1371 1.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2787.91324867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21464173
PAW double counting = 5772.23986698 -5710.81960914
entropy T*S EENTRO = 0.02499768
eigenvalues EBANDS = -570.67539858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38085997 eV
energy without entropy = -90.40585764 energy(sigma->0) = -90.38919253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4233159E-02 (-0.8896002E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0401544 magnetization
Broyden mixing:
rms(total) = 0.12461E-01 rms(broyden)= 0.12447E-01
rms(prec ) = 0.33974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
2.6320 2.0994 1.0548 1.0548 1.0929 1.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2789.12257892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17691421
PAW double counting = 5724.33452061 -5662.88211232
entropy T*S EENTRO = 0.02559348
eigenvalues EBANDS = -569.46532023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38509313 eV
energy without entropy = -90.41068661 energy(sigma->0) = -90.39362429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2067413E-02 (-0.5362618E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0388665 magnetization
Broyden mixing:
rms(total) = 0.11692E-01 rms(broyden)= 0.11689E-01
rms(prec ) = 0.23543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
2.6257 2.6257 0.9288 1.1516 1.1516 1.0215 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2792.35942331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29635892
PAW double counting = 5734.29059255 -5672.83677179
entropy T*S EENTRO = 0.02528356
eigenvalues EBANDS = -566.35109051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38716054 eV
energy without entropy = -90.41244410 energy(sigma->0) = -90.39558839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3310788E-02 (-0.2347409E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0393239 magnetization
Broyden mixing:
rms(total) = 0.83808E-02 rms(broyden)= 0.83769E-02
rms(prec ) = 0.15325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5896
3.0324 2.5620 1.9438 0.9099 1.1122 1.1122 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2793.35805857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28281434
PAW double counting = 5712.85679422 -5651.39186973
entropy T*S EENTRO = 0.02488761
eigenvalues EBANDS = -565.35292923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39047133 eV
energy without entropy = -90.41535894 energy(sigma->0) = -90.39876720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3160420E-02 (-0.1143321E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0380513 magnetization
Broyden mixing:
rms(total) = 0.64319E-02 rms(broyden)= 0.64305E-02
rms(prec ) = 0.98995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6853
4.1507 2.6449 2.0544 1.1432 1.1432 1.0749 0.9507 1.0030 1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2794.73421165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32099134
PAW double counting = 5721.48006075 -5660.01429837
entropy T*S EENTRO = 0.02484920
eigenvalues EBANDS = -564.01891307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39363175 eV
energy without entropy = -90.41848095 energy(sigma->0) = -90.40191482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1504681E-02 (-0.3082720E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0377172 magnetization
Broyden mixing:
rms(total) = 0.27759E-02 rms(broyden)= 0.27745E-02
rms(prec ) = 0.51367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7912
5.2196 2.7101 2.2727 1.5604 1.0451 1.0451 1.1103 1.1103 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2795.15565184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32299156
PAW double counting = 5717.42601365 -5655.95993144
entropy T*S EENTRO = 0.02491361
eigenvalues EBANDS = -563.60136202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39513643 eV
energy without entropy = -90.42005005 energy(sigma->0) = -90.40344097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1738895E-02 (-0.4953489E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0381199 magnetization
Broyden mixing:
rms(total) = 0.35770E-02 rms(broyden)= 0.35743E-02
rms(prec ) = 0.48999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
5.4984 2.6411 2.6411 1.4473 1.0477 1.0477 1.0849 1.0849 1.1026 1.1026
0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2795.30148729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32103885
PAW double counting = 5717.80555473 -5656.33900862
entropy T*S EENTRO = 0.02508130
eigenvalues EBANDS = -563.45594435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39687533 eV
energy without entropy = -90.42195663 energy(sigma->0) = -90.40523576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5128392E-03 (-0.1809624E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0380429 magnetization
Broyden mixing:
rms(total) = 0.21066E-02 rms(broyden)= 0.21054E-02
rms(prec ) = 0.28127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
5.8796 2.8100 2.4241 1.6357 1.0549 1.0549 1.0709 1.0709 1.0109 1.0109
0.8228 0.8228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2795.33693807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32138727
PAW double counting = 5719.33713834 -5657.87162303
entropy T*S EENTRO = 0.02505277
eigenvalues EBANDS = -563.42029549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39738817 eV
energy without entropy = -90.42244094 energy(sigma->0) = -90.40573909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1108724E-03 (-0.5222903E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0380393 magnetization
Broyden mixing:
rms(total) = 0.14652E-02 rms(broyden)= 0.14647E-02
rms(prec ) = 0.20898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7652
6.3356 2.9072 2.5941 1.9072 1.0385 1.0385 1.1462 1.1462 1.1425 0.9402
0.8773 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2795.30163941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31856709
PAW double counting = 5718.51297965 -5657.04724805
entropy T*S EENTRO = 0.02501906
eigenvalues EBANDS = -563.45306743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39749904 eV
energy without entropy = -90.42251810 energy(sigma->0) = -90.40583872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2816928E-03 (-0.5340100E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0381362 magnetization
Broyden mixing:
rms(total) = 0.62835E-03 rms(broyden)= 0.62710E-03
rms(prec ) = 0.90844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8293
6.8385 3.6453 2.6167 2.1800 0.9805 0.9805 1.0344 1.0344 1.3378 1.1319
1.1319 1.0269 0.9060 0.7650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2795.28119009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31624906
PAW double counting = 5718.74465410 -5657.27864542
entropy T*S EENTRO = 0.02498482
eigenvalues EBANDS = -563.47172325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39778073 eV
energy without entropy = -90.42276555 energy(sigma->0) = -90.40610900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9495756E-04 (-0.1243204E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0380903 magnetization
Broyden mixing:
rms(total) = 0.53562E-03 rms(broyden)= 0.53547E-03
rms(prec ) = 0.70342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8700
7.3024 4.0325 2.6685 2.3849 1.6022 0.9362 0.9362 1.0540 1.0540 1.1275
1.1275 1.0241 1.0241 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2795.28109626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31576581
PAW double counting = 5718.71037549 -5657.24459596
entropy T*S EENTRO = 0.02500306
eigenvalues EBANDS = -563.47121786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39787569 eV
energy without entropy = -90.42287874 energy(sigma->0) = -90.40621004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5511126E-04 (-0.6400654E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0380617 magnetization
Broyden mixing:
rms(total) = 0.24919E-03 rms(broyden)= 0.24913E-03
rms(prec ) = 0.34664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9326
7.6985 4.5064 2.7187 2.6029 1.9752 0.9821 0.9821 1.3930 1.0466 1.0466
1.1360 1.1360 0.9601 0.9601 0.9433 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2795.27260977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31560156
PAW double counting = 5718.73586941 -5657.27016717
entropy T*S EENTRO = 0.02500378
eigenvalues EBANDS = -563.47951865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39793080 eV
energy without entropy = -90.42293458 energy(sigma->0) = -90.40626539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2707300E-04 (-0.6481102E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0380466 magnetization
Broyden mixing:
rms(total) = 0.22461E-03 rms(broyden)= 0.22438E-03
rms(prec ) = 0.27823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9096
7.7518 4.6351 2.7556 2.2853 2.2853 1.6984 0.9768 0.9768 1.0488 1.0488
1.1276 1.1276 0.9828 0.9828 1.0060 0.9495 0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2795.26744492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31565563
PAW double counting = 5718.61758265 -5657.15192640
entropy T*S EENTRO = 0.02500239
eigenvalues EBANDS = -563.48471726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39795787 eV
energy without entropy = -90.42296027 energy(sigma->0) = -90.40629200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4103716E-05 (-0.1187725E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0380466 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.91273885
-Hartree energ DENC = -2795.27173917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31587217
PAW double counting = 5718.50721952 -5657.04154612
entropy T*S EENTRO = 0.02500231
eigenvalues EBANDS = -563.48066072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39796198 eV
energy without entropy = -90.42296429 energy(sigma->0) = -90.40629608
--------------------------------------------------------------------------------------------------------
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 -79.7622 2 -79.7221 3 -79.6074 4 -79.5743 5 -93.1852
6 -93.1376 7 -92.8979 8 -92.8712 9 -39.7234 10 -39.7423
11 -39.6639 12 -39.6984 13 -39.5443 14 -39.4911 15 -39.8073
16 -39.8241 17 -39.8764 18 -43.8455
E-fermi : -5.8597 XC(G=0): -2.6801 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1953 2.00000
2 -24.0009 2.00000
3 -23.6563 2.00000
4 -23.3433 2.00000
5 -14.1555 2.00000
6 -13.3174 2.00000
7 -12.5970 2.00000
8 -11.5859 2.00000
9 -10.5728 2.00000
10 -9.7284 2.00000
11 -9.5011 2.00000
12 -9.2477 2.00000
13 -9.0225 2.00000
14 -8.6532 2.00000
15 -8.4404 2.00000
16 -8.2049 2.00000
17 -8.0055 2.00000
18 -7.7125 2.00000
19 -7.1327 2.00000
20 -6.8367 2.00000
21 -6.7540 2.00000
22 -6.5453 2.00001
23 -6.3517 2.00276
24 -6.1597 2.05532
25 -6.0045 1.93601
26 -0.1416 0.00000
27 0.0875 0.00000
28 0.4997 0.00000
29 0.6052 0.00000
30 0.6790 0.00000
31 1.0752 0.00000
32 1.3983 0.00000
33 1.4696 0.00000
34 1.5587 0.00000
35 1.7219 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1958 2.00000
2 -24.0013 2.00000
3 -23.6568 2.00000
4 -23.3438 2.00000
5 -14.1557 2.00000
6 -13.3177 2.00000
7 -12.5976 2.00000
8 -11.5862 2.00000
9 -10.5725 2.00000
10 -9.7281 2.00000
11 -9.5037 2.00000
12 -9.2479 2.00000
13 -9.0221 2.00000
14 -8.6537 2.00000
15 -8.4406 2.00000
16 -8.2043 2.00000
17 -8.0064 2.00000
18 -7.7136 2.00000
19 -7.1353 2.00000
20 -6.8382 2.00000
21 -6.7545 2.00000
22 -6.5464 2.00001
23 -6.3535 2.00265
24 -6.1533 2.05808
25 -6.0112 1.95685
26 -0.1088 0.00000
27 0.1670 0.00000
28 0.5544 0.00000
29 0.6202 0.00000
30 0.7191 0.00000
31 0.8576 0.00000
32 1.2468 0.00000
33 1.4338 0.00000
34 1.6057 0.00000
35 1.7069 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1957 2.00000
2 -24.0013 2.00000
3 -23.6569 2.00000
4 -23.3437 2.00000
5 -14.1555 2.00000
6 -13.3177 2.00000
7 -12.5982 2.00000
8 -11.5865 2.00000
9 -10.5705 2.00000
10 -9.7309 2.00000
11 -9.5016 2.00000
12 -9.2483 2.00000
13 -9.0224 2.00000
14 -8.6523 2.00000
15 -8.4412 2.00000
16 -8.2071 2.00000
17 -8.0089 2.00000
18 -7.7113 2.00000
19 -7.1328 2.00000
20 -6.8396 2.00000
21 -6.7574 2.00000
22 -6.5477 2.00001
23 -6.3480 2.00300
24 -6.1605 2.05494
25 -6.0013 1.92516
26 -0.1287 0.00000
27 0.1864 0.00000
28 0.4873 0.00000
29 0.5980 0.00000
30 0.8482 0.00000
31 0.9816 0.00000
32 1.0205 0.00000
33 1.4045 0.00000
34 1.5421 0.00000
35 1.6781 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1958 2.00000
2 -24.0013 2.00000
3 -23.6568 2.00000
4 -23.3438 2.00000
5 -14.1557 2.00000
6 -13.3175 2.00000
7 -12.5976 2.00000
8 -11.5865 2.00000
9 -10.5728 2.00000
10 -9.7290 2.00000
11 -9.5017 2.00000
12 -9.2495 2.00000
13 -9.0213 2.00000
14 -8.6530 2.00000
15 -8.4410 2.00000
16 -8.2061 2.00000
17 -8.0067 2.00000
18 -7.7128 2.00000
19 -7.1341 2.00000
20 -6.8363 2.00000
21 -6.7547 2.00000
22 -6.5461 2.00001
23 -6.3529 2.00269
24 -6.1609 2.05478
25 -6.0049 1.93740
26 -0.1137 0.00000
27 0.1665 0.00000
28 0.4846 0.00000
29 0.5778 0.00000
30 0.7599 0.00000
31 0.9929 0.00000
32 1.1487 0.00000
33 1.4246 0.00000
34 1.5446 0.00000
35 1.6599 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1957 2.00000
2 -24.0014 2.00000
3 -23.6568 2.00000
4 -23.3438 2.00000
5 -14.1554 2.00000
6 -13.3176 2.00000
7 -12.5984 2.00000
8 -11.5862 2.00000
9 -10.5699 2.00000
10 -9.7301 2.00000
11 -9.5040 2.00000
12 -9.2482 2.00000
13 -9.0216 2.00000
14 -8.6522 2.00000
15 -8.4411 2.00000
16 -8.2061 2.00000
17 -8.0091 2.00000
18 -7.7117 2.00000
19 -7.1345 2.00000
20 -6.8402 2.00000
21 -6.7569 2.00000
22 -6.5476 2.00001
23 -6.3488 2.00295
24 -6.1537 2.05794
25 -6.0074 1.94537
26 -0.0926 0.00000
27 0.2249 0.00000
28 0.5253 0.00000
29 0.6771 0.00000
30 0.8131 0.00000
31 0.9482 0.00000
32 1.1588 0.00000
33 1.2775 0.00000
34 1.4564 0.00000
35 1.5621 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1957 2.00000
2 -24.0013 2.00000
3 -23.6569 2.00000
4 -23.3437 2.00000
5 -14.1555 2.00000
6 -13.3173 2.00000
7 -12.5984 2.00000
8 -11.5866 2.00000
9 -10.5701 2.00000
10 -9.7311 2.00000
11 -9.5018 2.00000
12 -9.2498 2.00000
13 -9.0206 2.00000
14 -8.6513 2.00000
15 -8.4416 2.00000
16 -8.2079 2.00000
17 -8.0095 2.00000
18 -7.7109 2.00000
19 -7.1333 2.00000
20 -6.8382 2.00000
21 -6.7573 2.00000
22 -6.5476 2.00001
23 -6.3482 2.00298
24 -6.1611 2.05466
25 -6.0010 1.92430
26 -0.1094 0.00000
27 0.2197 0.00000
28 0.5490 0.00000
29 0.6276 0.00000
30 0.8093 0.00000
31 0.9678 0.00000
32 1.0946 0.00000
33 1.2553 0.00000
34 1.4767 0.00000
35 1.6479 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1957 2.00000
2 -24.0013 2.00000
3 -23.6568 2.00000
4 -23.3438 2.00000
5 -14.1558 2.00000
6 -13.3175 2.00000
7 -12.5977 2.00000
8 -11.5862 2.00000
9 -10.5722 2.00000
10 -9.7282 2.00000
11 -9.5038 2.00000
12 -9.2492 2.00000
13 -9.0206 2.00000
14 -8.6527 2.00000
15 -8.4409 2.00000
16 -8.2052 2.00000
17 -8.0067 2.00000
18 -7.7129 2.00000
19 -7.1361 2.00000
20 -6.8369 2.00000
21 -6.7545 2.00000
22 -6.5463 2.00001
23 -6.3539 2.00263
24 -6.1535 2.05802
25 -6.0113 1.95712
26 -0.0886 0.00000
27 0.2158 0.00000
28 0.5800 0.00000
29 0.6133 0.00000
30 0.7732 0.00000
31 0.9864 0.00000
32 1.2135 0.00000
33 1.2941 0.00000
34 1.4057 0.00000
35 1.6163 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1953 2.00000
2 -24.0011 2.00000
3 -23.6564 2.00000
4 -23.3433 2.00000
5 -14.1554 2.00000
6 -13.3171 2.00000
7 -12.5983 2.00000
8 -11.5859 2.00000
9 -10.5694 2.00000
10 -9.7299 2.00000
11 -9.5037 2.00000
12 -9.2491 2.00000
13 -9.0196 2.00000
14 -8.6508 2.00000
15 -8.4409 2.00000
16 -8.2065 2.00000
17 -8.0093 2.00000
18 -7.7106 2.00000
19 -7.1347 2.00000
20 -6.8385 2.00000
21 -6.7564 2.00000
22 -6.5471 2.00001
23 -6.3486 2.00296
24 -6.1534 2.05806
25 -6.0068 1.94323
26 -0.0667 0.00000
27 0.2564 0.00000
28 0.5006 0.00000
29 0.6840 0.00000
30 0.9077 0.00000
31 1.0690 0.00000
32 1.1224 0.00000
33 1.2997 0.00000
34 1.3592 0.00000
35 1.5063 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
13.694 -16.780 -0.027 -0.018 -0.002 0.034 0.023 0.003
-16.780 20.591 0.034 0.023 0.003 -0.043 -0.029 -0.003
-0.027 0.034 -10.260 0.025 -0.049 12.675 -0.034 0.065
-0.018 0.023 0.025 -10.275 0.068 -0.034 12.696 -0.091
-0.002 0.003 -0.049 0.068 -10.349 0.065 -0.091 12.795
0.034 -0.043 12.675 -0.034 0.065 -15.578 0.046 -0.087
0.023 -0.029 -0.034 12.696 -0.091 0.046 -15.606 0.122
0.003 -0.003 0.065 -0.091 12.795 -0.087 0.122 -15.739
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.096 0.059 0.010 0.038 0.024 0.004
0.584 0.140 0.087 0.058 0.006 0.017 0.011 0.001
0.096 0.087 2.278 -0.050 0.100 0.280 -0.034 0.066
0.059 0.058 -0.050 2.314 -0.141 -0.034 0.302 -0.094
0.010 0.006 0.100 -0.141 2.455 0.066 -0.094 0.401
0.038 0.017 0.280 -0.034 0.066 0.039 -0.010 0.019
0.024 0.011 -0.034 0.302 -0.094 -0.010 0.046 -0.027
0.004 0.001 0.066 -0.094 0.401 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 24.51265 816.61029 -15.21227 10.15335 -157.27970 -605.71265
Hartree 753.94497 1279.64335 761.68181 -23.42031 -89.32845 -425.40126
E(xc) -204.06011 -203.54588 -204.29964 0.14749 -0.17715 -0.36508
Local -1352.07598 -2656.54082 -1338.61348 23.27954 237.95671 1014.36179
n-local 17.14136 16.42082 16.43786 0.39044 -0.34497 -0.32159
augment 6.80798 6.85584 7.99824 -0.59835 0.43333 0.68886
Kinetic 742.79242 730.16389 761.18284 -10.16929 8.49510 16.82319
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4036562 -2.8594659 -3.2915841 -0.2171221 -0.2451369 0.0732663
in kB -5.4532608 -4.5813714 -5.2737014 -0.3478681 -0.3927527 0.1173856
external PRESSURE = -5.1027779 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
-----------------------------------------------------------------------------------------------
-.274E+02 0.150E+03 0.588E+02 0.265E+02 -.161E+03 -.662E+02 0.589E+00 0.109E+02 0.747E+01 0.164E-03 -.177E-03 0.330E-03
-.187E+02 -.441E+02 0.122E+03 0.385E+01 0.402E+02 -.133E+03 0.149E+02 0.393E+01 0.109E+02 0.280E-05 0.824E-05 0.416E-04
0.128E+02 0.719E+02 -.157E+03 -.136E+01 -.768E+02 0.172E+03 -.114E+02 0.453E+01 -.153E+02 0.719E-04 -.173E-03 0.565E-03
0.111E+03 -.157E+03 0.479E+02 -.145E+03 0.163E+03 -.652E+02 0.342E+02 -.608E+01 0.172E+02 0.293E-03 0.291E-03 0.539E-03
0.919E+02 0.146E+03 -.134E+01 -.944E+02 -.149E+03 0.114E+01 0.273E+01 0.291E+01 0.343E+00 -.459E-03 0.960E-04 0.924E-03
-.155E+03 0.655E+02 0.276E+02 0.159E+03 -.666E+02 -.275E+02 -.356E+01 0.118E+01 -.193E+00 0.342E-03 0.597E-03 -.234E-03
0.873E+02 -.448E+02 -.141E+03 -.884E+02 0.465E+02 0.144E+03 0.105E+01 -.158E+01 -.214E+01 0.239E-03 -.601E-03 0.284E-03
-.476E+02 -.142E+03 0.435E+02 0.477E+02 0.145E+03 -.436E+02 -.109E+00 -.311E+01 -.493E-01 -.170E-03 -.325E-03 0.184E-03
0.120E+01 0.455E+02 -.218E+02 -.745E+00 -.482E+02 0.233E+02 -.490E+00 0.277E+01 -.148E+01 -.503E-04 -.452E-04 0.717E-04
0.437E+02 0.176E+02 0.256E+02 -.463E+02 -.177E+02 -.275E+02 0.258E+01 0.663E-01 0.184E+01 -.357E-04 -.384E-04 0.905E-04
-.293E+02 0.292E+02 0.348E+02 0.306E+02 -.309E+02 -.371E+02 -.126E+01 0.175E+01 0.238E+01 0.183E-04 -.298E-04 -.123E-04
-.431E+02 0.141E+01 -.281E+02 0.451E+02 -.921E+00 0.304E+02 -.205E+01 -.500E+00 -.232E+01 0.301E-04 -.443E-05 0.360E-04
0.476E+02 0.792E+00 -.193E+02 -.507E+02 -.116E+01 0.197E+02 0.312E+01 0.395E+00 -.454E+00 0.665E-05 -.283E-04 0.209E-04
-.104E+02 -.190E+02 -.447E+02 0.119E+02 0.201E+02 0.473E+02 -.150E+01 -.106E+01 -.258E+01 0.551E-05 -.646E-06 -.281E-04
0.239E+02 -.291E+02 0.206E+02 -.267E+02 0.305E+02 -.215E+02 0.269E+01 -.136E+01 0.900E+00 0.242E-04 0.333E-04 0.442E-04
-.298E+02 -.189E+02 0.280E+02 0.320E+02 0.195E+02 -.300E+02 -.223E+01 -.619E+00 0.206E+01 -.334E-04 0.302E-04 0.139E-04
-.201E+02 -.278E+02 -.256E+02 0.209E+02 0.289E+02 0.283E+02 -.824E+00 -.107E+01 -.274E+01 -.573E-04 0.208E-04 0.106E-04
-.693E+02 -.558E+02 0.127E+02 0.762E+02 0.590E+02 -.143E+02 -.723E+01 -.322E+01 0.157E+01 0.308E-03 0.158E-03 0.138E-04
-----------------------------------------------------------------------------------------------
-.312E+02 -.987E+01 -.174E+02 0.426E-13 -.213E-13 -.426E-13 0.312E+02 0.986E+01 0.174E+02 0.699E-03 -.189E-03 0.289E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55028 2.68764 4.85441 -0.294592 -0.166684 0.150012
5.37690 4.93812 3.65537 0.045235 -0.003508 0.003360
3.11477 3.58935 6.96947 0.046994 -0.399581 -0.241791
2.52591 6.11748 6.10171 0.272188 0.102845 -0.060960
3.24953 2.41023 5.82092 0.186945 0.246664 0.143266
5.84204 3.49276 4.28052 0.136942 0.115429 -0.123776
2.40230 5.02486 7.34006 -0.064842 0.125446 0.082317
5.65555 6.55979 3.56784 -0.013165 -0.030833 -0.083126
3.47669 1.11191 6.51319 -0.028427 0.050547 0.000751
2.03479 2.37976 4.96164 -0.019894 0.000805 -0.001576
6.42770 2.68055 3.18496 0.024479 -0.027645 -0.000781
6.81694 3.73545 5.38282 0.005266 -0.013020 0.023563
0.94050 4.83536 7.54975 0.072073 0.024523 -0.038388
3.10679 5.52318 8.55212 -0.020888 -0.017014 0.033132
4.38553 7.21141 3.14782 -0.018563 0.044345 -0.021718
6.73600 6.85820 2.57658 -0.046833 -0.007697 0.083877
6.04443 7.07919 4.91640 0.025571 0.014219 0.007374
3.41422 6.48995 5.93500 -0.308489 -0.058841 0.044462
-----------------------------------------------------------------------------------
total drift: -0.019357 -0.018504 0.011690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3979619761 eV
energy without entropy= -90.4229642883 energy(sigma->0) = -90.40629608
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.222
2 1.234 2.974 0.005 4.213
3 1.237 2.969 0.005 4.211
4 1.247 2.938 0.011 4.195
5 0.670 0.950 0.301 1.921
6 0.670 0.963 0.315 1.947
7 0.676 0.963 0.299 1.938
8 0.687 0.979 0.203 1.870
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.706
User time (sec): 159.958
System time (sec): 0.748
Elapsed time (sec): 160.899
Maximum memory used (kb): 890940.
Average memory used (kb): N/A
Minor page faults: 105767
Major page faults: 0
Voluntary context switches: 3348