./iterations/neb0_image07_iter274_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 09:17:32
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 0.481 0.207 0.503- 5 1.64 6 1.65
2 0.577 0.451 0.431- 6 1.63 8 1.64
3 0.314 0.356 0.661- 7 1.64 5 1.66
4 0.350 0.577 0.505- 8 1.65 7 1.65
5 0.339 0.210 0.586- 10 1.49 9 1.49 1 1.64 3 1.66
6 0.612 0.293 0.455- 12 1.48 11 1.48 2 1.63 1 1.65
7 0.290 0.517 0.647- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.497 0.593 0.431- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.342 0.108 0.695- 5 1.49
10 0.230 0.185 0.487- 5 1.49
11 0.662 0.239 0.326- 6 1.48
12 0.714 0.281 0.562- 6 1.48
13 0.143 0.541 0.649- 7 1.49
14 0.360 0.585 0.759- 7 1.49
15 0.338 0.922 0.493- 18 0.75
16 0.471 0.636 0.291- 8 1.48
17 0.581 0.693 0.502- 8 1.49
18 0.308 0.879 0.547- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.480666450 0.206604910 0.503181170
0.577410470 0.450825400 0.431352060
0.314105380 0.355552320 0.661010220
0.350314080 0.576608520 0.505096440
0.338849430 0.210083060 0.585848400
0.612240660 0.293389330 0.454938550
0.289542080 0.516723980 0.646837760
0.496777840 0.593465270 0.430785690
0.341869520 0.108287190 0.694625770
0.230228410 0.185350190 0.486961480
0.662252260 0.238672060 0.326430460
0.714162690 0.281048440 0.561903190
0.142797630 0.541018170 0.649379990
0.360055110 0.584957510 0.759267550
0.338183890 0.921926980 0.493366890
0.471225530 0.635965430 0.291056310
0.581202710 0.693399500 0.502039630
0.308201640 0.878639590 0.546976140
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)
0.48066645 0.20660491 0.50318117
0.57741047 0.45082540 0.43135206
0.31410538 0.35555232 0.66101022
0.35031408 0.57660852 0.50509644
0.33884943 0.21008306 0.58584840
0.61224066 0.29338933 0.45493855
0.28954208 0.51672398 0.64683776
0.49677784 0.59346527 0.43078569
0.34186952 0.10828719 0.69462577
0.23022841 0.18535019 0.48696148
0.66225226 0.23867206 0.32643046
0.71416269 0.28104844 0.56190319
0.14279763 0.54101817 0.64937999
0.36005511 0.58495751 0.75926755
0.33818389 0.92192698 0.49336689
0.47122553 0.63596543 0.29105631
0.58120271 0.69339950 0.50203963
0.30820164 0.87863959 0.54697614
position of ions in cartesian coordinates (Angst):
4.80666450 2.06604910 5.03181170
5.77410470 4.50825400 4.31352060
3.14105380 3.55552320 6.61010220
3.50314080 5.76608520 5.05096440
3.38849430 2.10083060 5.85848400
6.12240660 2.93389330 4.54938550
2.89542080 5.16723980 6.46837760
4.96777840 5.93465270 4.30785690
3.41869520 1.08287190 6.94625770
2.30228410 1.85350190 4.86961480
6.62252260 2.38672060 3.26430460
7.14162690 2.81048440 5.61903190
1.42797630 5.41018170 6.49379990
3.60055110 5.84957510 7.59267550
3.38183890 9.21926980 4.93366890
4.71225530 6.35965430 2.91056310
5.81202710 6.93399500 5.02039630
3.08201640 8.78639590 5.46976140
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3714104E+03 (-0.1432076E+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 = 1080.74652133
-Hartree energ DENC = -2872.26707449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09464879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01616500
eigenvalues EBANDS = -269.90471514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.41036349 eV
energy without entropy = 371.39419849 energy(sigma->0) = 371.40497516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3678240E+03 (-0.3565874E+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 = 1080.74652133
-Hartree energ DENC = -2872.26707449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09464879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00257895
eigenvalues EBANDS = -637.71514610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.58634648 eV
energy without entropy = 3.58376752 energy(sigma->0) = 3.58548683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9990613E+02 (-0.9959123E+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 = 1080.74652133
-Hartree energ DENC = -2872.26707449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09464879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01403592
eigenvalues EBANDS = -737.63273669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.31978715 eV
energy without entropy = -96.33382307 energy(sigma->0) = -96.32446579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4844253E+01 (-0.4831220E+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 = 1080.74652133
-Hartree energ DENC = -2872.26707449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09464879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01690259
eigenvalues EBANDS = -742.47985596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16403975 eV
energy without entropy = -101.18094233 energy(sigma->0) = -101.16967394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9701623E-01 (-0.9697034E-01)
number of electron 49.9999987 magnetization
augmentation part 2.7009746 magnetization
Broyden mixing:
rms(total) = 0.22672E+01 rms(broyden)= 0.22663E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -2872.26707449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09464879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01664269
eigenvalues EBANDS = -742.57661230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26105598 eV
energy without entropy = -101.27769867 energy(sigma->0) = -101.26660354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8640791E+01 (-0.3096030E+01)
number of electron 49.9999990 magnetization
augmentation part 2.1327344 magnetization
Broyden mixing:
rms(total) = 0.11859E+01 rms(broyden)= 0.11856E+01
rms(prec ) = 0.13181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -2973.90072550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91755849
PAW double counting = 3153.50282938 -3091.89263860
entropy T*S EENTRO = 0.01829616
eigenvalues EBANDS = -637.64725712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62026467 eV
energy without entropy = -92.63856083 energy(sigma->0) = -92.62636339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8619305E+00 (-0.1700290E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0471090 magnetization
Broyden mixing:
rms(total) = 0.47969E+00 rms(broyden)= 0.47962E+00
rms(prec ) = 0.58332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.1135 1.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3000.17144647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08949897
PAW double counting = 4859.79847966 -4798.31499804
entropy T*S EENTRO = 0.01580454
eigenvalues EBANDS = -612.55734531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75833413 eV
energy without entropy = -91.77413867 energy(sigma->0) = -91.76360231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3761785E+00 (-0.5506478E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0664743 magnetization
Broyden mixing:
rms(total) = 0.16085E+00 rms(broyden)= 0.16083E+00
rms(prec ) = 0.21994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.1887 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3015.76187990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39436573
PAW double counting = 5633.14592451 -5571.67474857
entropy T*S EENTRO = 0.01404646
eigenvalues EBANDS = -597.88153638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38215561 eV
energy without entropy = -91.39620207 energy(sigma->0) = -91.38683777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8184978E-01 (-0.1268262E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0677525 magnetization
Broyden mixing:
rms(total) = 0.42151E-01 rms(broyden)= 0.42131E-01
rms(prec ) = 0.85270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5837
2.4599 1.0937 1.0937 1.6873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3031.43974251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39116948
PAW double counting = 5927.08469607 -5865.66927836
entropy T*S EENTRO = 0.01386650
eigenvalues EBANDS = -583.06268954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30030583 eV
energy without entropy = -91.31417233 energy(sigma->0) = -91.30492800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9095775E-02 (-0.4330311E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0578596 magnetization
Broyden mixing:
rms(total) = 0.29532E-01 rms(broyden)= 0.29521E-01
rms(prec ) = 0.52555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.4934 2.4934 0.9571 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3041.41034483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78308831
PAW double counting = 5943.37745830 -5881.97484653
entropy T*S EENTRO = 0.01419276
eigenvalues EBANDS = -573.46243059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29121006 eV
energy without entropy = -91.30540282 energy(sigma->0) = -91.29594098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4959019E-02 (-0.1279403E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0652853 magnetization
Broyden mixing:
rms(total) = 0.15112E-01 rms(broyden)= 0.15104E-01
rms(prec ) = 0.30225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
2.8320 1.9896 1.9896 0.9471 1.1459 1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3042.64139379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68280939
PAW double counting = 5858.48565213 -5797.03549120
entropy T*S EENTRO = 0.01419606
eigenvalues EBANDS = -572.18361420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29616908 eV
energy without entropy = -91.31036514 energy(sigma->0) = -91.30090110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3083257E-02 (-0.2828762E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0650105 magnetization
Broyden mixing:
rms(total) = 0.10308E-01 rms(broyden)= 0.10307E-01
rms(prec ) = 0.18539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8320
3.8379 2.5504 2.1136 1.1599 1.1599 0.9436 1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3045.75970359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79144920
PAW double counting = 5881.80890506 -5820.35775397
entropy T*S EENTRO = 0.01414911
eigenvalues EBANDS = -569.17797068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29925234 eV
energy without entropy = -91.31340144 energy(sigma->0) = -91.30396870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3854681E-02 (-0.2024808E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0620294 magnetization
Broyden mixing:
rms(total) = 0.49438E-02 rms(broyden)= 0.49394E-02
rms(prec ) = 0.89335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
4.1497 2.3566 2.3566 1.3783 0.9520 1.1261 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3047.55886562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81373721
PAW double counting = 5883.19321930 -5821.74404240
entropy T*S EENTRO = 0.01421013
eigenvalues EBANDS = -567.40303817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30310702 eV
energy without entropy = -91.31731715 energy(sigma->0) = -91.30784373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3381954E-02 (-0.7862662E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0634904 magnetization
Broyden mixing:
rms(total) = 0.29619E-02 rms(broyden)= 0.29595E-02
rms(prec ) = 0.51859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9690
5.7320 2.6987 2.3620 1.7534 1.1138 1.1138 0.9228 1.0123 1.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3047.81185393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80291592
PAW double counting = 5883.65142787 -5822.20015870
entropy T*S EENTRO = 0.01428891
eigenvalues EBANDS = -567.14478156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30648897 eV
energy without entropy = -91.32077788 energy(sigma->0) = -91.31125194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1314063E-02 (-0.1821938E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0628681 magnetization
Broyden mixing:
rms(total) = 0.23814E-02 rms(broyden)= 0.23807E-02
rms(prec ) = 0.37361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9044
5.9050 2.7185 2.0582 2.0582 1.1381 1.1381 0.9473 0.9473 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3048.05966139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80867386
PAW double counting = 5886.57167169 -5825.12305181
entropy T*S EENTRO = 0.01427908
eigenvalues EBANDS = -566.90138699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30780303 eV
energy without entropy = -91.32208211 energy(sigma->0) = -91.31256273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.9561717E-03 (-0.2257893E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0629870 magnetization
Broyden mixing:
rms(total) = 0.16668E-02 rms(broyden)= 0.16651E-02
rms(prec ) = 0.25602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
6.8680 3.1884 2.5036 2.0316 1.1536 1.1536 1.2618 0.9647 0.9647 0.9991
0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3047.97407543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80082127
PAW double counting = 5882.91621042 -5821.46593635
entropy T*S EENTRO = 0.01421691
eigenvalues EBANDS = -566.98166856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30875921 eV
energy without entropy = -91.32297612 energy(sigma->0) = -91.31349818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5441286E-03 (-0.5379960E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0629118 magnetization
Broyden mixing:
rms(total) = 0.14506E-02 rms(broyden)= 0.14505E-02
rms(prec ) = 0.19213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
7.0660 3.3760 2.5483 2.1252 1.5895 1.1374 1.1374 0.9121 0.9431 0.9431
0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3047.99173811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80132685
PAW double counting = 5884.06820154 -5822.61833725
entropy T*S EENTRO = 0.01422878
eigenvalues EBANDS = -566.96465768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30930333 eV
energy without entropy = -91.32353212 energy(sigma->0) = -91.31404626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1489109E-03 (-0.2239887E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0630061 magnetization
Broyden mixing:
rms(total) = 0.76940E-03 rms(broyden)= 0.76908E-03
rms(prec ) = 0.10474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0484
7.3188 4.0046 2.5146 2.5146 1.7326 1.1647 1.1647 1.1391 1.1391 0.9469
0.9469 1.0214 1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3047.96087235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79962146
PAW double counting = 5882.89674151 -5821.44641880
entropy T*S EENTRO = 0.01424108
eigenvalues EBANDS = -566.99443766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30945225 eV
energy without entropy = -91.32369332 energy(sigma->0) = -91.31419927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.1664584E-03 (-0.3034578E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0628652 magnetization
Broyden mixing:
rms(total) = 0.40208E-03 rms(broyden)= 0.40125E-03
rms(prec ) = 0.53440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0121
7.5685 4.3550 2.6362 2.3974 1.9170 1.0304 1.0304 1.1581 1.1581 1.0981
1.0981 0.9814 0.9276 0.8127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3047.95106009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79961348
PAW double counting = 5882.72402148 -5821.27392357
entropy T*S EENTRO = 0.01425348
eigenvalues EBANDS = -567.00419602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30961870 eV
energy without entropy = -91.32387219 energy(sigma->0) = -91.31436987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1620201E-04 (-0.2166302E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0628479 magnetization
Broyden mixing:
rms(total) = 0.30856E-03 rms(broyden)= 0.30853E-03
rms(prec ) = 0.41021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9816
7.6332 4.3979 2.5526 2.5526 1.9674 1.1514 1.1514 1.0740 1.0740 1.1556
1.1556 1.0472 0.9427 0.9342 0.9342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3047.95732208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80016396
PAW double counting = 5883.04019387 -5821.59017017
entropy T*S EENTRO = 0.01424842
eigenvalues EBANDS = -566.99842143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30963491 eV
energy without entropy = -91.32388333 energy(sigma->0) = -91.31438438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2062868E-04 (-0.3668355E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0628350 magnetization
Broyden mixing:
rms(total) = 0.14458E-03 rms(broyden)= 0.14417E-03
rms(prec ) = 0.20262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0170
7.8550 4.7928 2.8397 2.6508 1.8671 1.8671 1.1686 1.1686 1.0275 1.0275
1.1445 1.1445 0.9516 0.9516 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3047.95736687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80025153
PAW double counting = 5882.88059023 -5821.43061021
entropy T*S EENTRO = 0.01424082
eigenvalues EBANDS = -566.99843355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30965554 eV
energy without entropy = -91.32389635 energy(sigma->0) = -91.31440247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1002405E-04 (-0.1246345E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0628504 magnetization
Broyden mixing:
rms(total) = 0.91573E-04 rms(broyden)= 0.91540E-04
rms(prec ) = 0.12146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
7.9664 4.9760 2.9983 2.5450 2.2490 1.9418 1.1464 1.1464 1.0124 1.0124
1.1451 1.1451 0.9755 0.9755 0.9689 0.9689 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3047.95466768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80001496
PAW double counting = 5882.79232525 -5821.34233846
entropy T*S EENTRO = 0.01424295
eigenvalues EBANDS = -567.00091511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30966556 eV
energy without entropy = -91.32390851 energy(sigma->0) = -91.31441321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1833652E-05 (-0.3407050E-07)
number of electron 49.9999990 magnetization
augmentation part 2.0628504 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.74652133
-Hartree energ DENC = -3047.95768997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80019333
PAW double counting = 5882.94349221 -5821.49353008
entropy T*S EENTRO = 0.01424296
eigenvalues EBANDS = -566.99804837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30966739 eV
energy without entropy = -91.32391035 energy(sigma->0) = -91.31441504
--------------------------------------------------------------------------------------------------------
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 -79.7197 2 -79.7997 3 -79.7134 4 -79.7011 5 -93.1635
6 -93.1444 7 -93.1404 8 -93.1772 9 -39.6320 10 -39.6588
11 -39.6654 12 -39.6143 13 -39.6864 14 -39.6398 15 -40.5065
16 -39.7158 17 -39.6595 18 -40.5033
E-fermi : -5.6747 XC(G=0): -2.5857 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3225 2.00000
2 -23.8116 2.00000
3 -23.7850 2.00000
4 -23.2609 2.00000
5 -14.3165 2.00000
6 -13.2037 2.00000
7 -12.9683 2.00000
8 -11.1116 2.00000
9 -10.2830 2.00000
10 -9.5853 2.00000
11 -9.3040 2.00000
12 -9.2794 2.00000
13 -9.1793 2.00000
14 -9.0239 2.00000
15 -8.7273 2.00000
16 -8.6610 2.00000
17 -8.1588 2.00000
18 -7.6254 2.00000
19 -7.4961 2.00000
20 -7.2803 2.00000
21 -7.0828 2.00000
22 -6.8683 2.00000
23 -6.1760 2.00225
24 -6.1369 2.00517
25 -5.8371 1.98607
26 0.1654 0.00000
27 0.3605 0.00000
28 0.5453 0.00000
29 0.5802 0.00000
30 0.8254 0.00000
31 1.2579 0.00000
32 1.3655 0.00000
33 1.5171 0.00000
34 1.5709 0.00000
35 1.8238 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3230 2.00000
2 -23.8121 2.00000
3 -23.7854 2.00000
4 -23.2614 2.00000
5 -14.3167 2.00000
6 -13.2040 2.00000
7 -12.9688 2.00000
8 -11.1122 2.00000
9 -10.2815 2.00000
10 -9.5868 2.00000
11 -9.3045 2.00000
12 -9.2801 2.00000
13 -9.1808 2.00000
14 -9.0245 2.00000
15 -8.7265 2.00000
16 -8.6621 2.00000
17 -8.1589 2.00000
18 -7.6266 2.00000
19 -7.4971 2.00000
20 -7.2811 2.00000
21 -7.0836 2.00000
22 -6.8693 2.00000
23 -6.1772 2.00219
24 -6.1337 2.00550
25 -5.8431 2.00002
26 0.3066 0.00000
27 0.3173 0.00000
28 0.5459 0.00000
29 0.7574 0.00000
30 0.7925 0.00000
31 0.9241 0.00000
32 1.3518 0.00000
33 1.4765 0.00000
34 1.5478 0.00000
35 1.7846 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3229 2.00000
2 -23.8121 2.00000
3 -23.7855 2.00000
4 -23.2614 2.00000
5 -14.3161 2.00000
6 -13.2045 2.00000
7 -12.9703 2.00000
8 -11.1105 2.00000
9 -10.2242 2.00000
10 -9.6600 2.00000
11 -9.4675 2.00000
12 -9.2655 2.00000
13 -9.1384 2.00000
14 -8.8796 2.00000
15 -8.7209 2.00000
16 -8.6688 2.00000
17 -8.1643 2.00000
18 -7.6284 2.00000
19 -7.4967 2.00000
20 -7.2741 2.00000
21 -7.0824 2.00000
22 -6.8961 2.00000
23 -6.1787 2.00211
24 -6.1357 2.00528
25 -5.8355 1.98228
26 0.2495 0.00000
27 0.3580 0.00000
28 0.4933 0.00000
29 0.6426 0.00000
30 0.9478 0.00000
31 1.0527 0.00000
32 1.3812 0.00000
33 1.6018 0.00000
34 1.6541 0.00000
35 1.8109 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3229 2.00000
2 -23.8121 2.00000
3 -23.7855 2.00000
4 -23.2614 2.00000
5 -14.3167 2.00000
6 -13.2040 2.00000
7 -12.9686 2.00000
8 -11.1121 2.00000
9 -10.2829 2.00000
10 -9.5860 2.00000
11 -9.3046 2.00000
12 -9.2800 2.00000
13 -9.1795 2.00000
14 -9.0249 2.00000
15 -8.7280 2.00000
16 -8.6610 2.00000
17 -8.1597 2.00000
18 -7.6261 2.00000
19 -7.4968 2.00000
20 -7.2804 2.00000
21 -7.0827 2.00000
22 -6.8689 2.00000
23 -6.1779 2.00215
24 -6.1372 2.00513
25 -5.8391 1.99091
26 0.2587 0.00000
27 0.4689 0.00000
28 0.5325 0.00000
29 0.6920 0.00000
30 0.7259 0.00000
31 0.8392 0.00000
32 1.3371 0.00000
33 1.5298 0.00000
34 1.7043 0.00000
35 1.8224 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3229 2.00000
2 -23.8121 2.00000
3 -23.7855 2.00000
4 -23.2614 2.00000
5 -14.3161 2.00000
6 -13.2044 2.00000
7 -12.9704 2.00000
8 -11.1104 2.00000
9 -10.2221 2.00000
10 -9.6602 2.00000
11 -9.4681 2.00000
12 -9.2667 2.00000
13 -9.1395 2.00000
14 -8.8785 2.00000
15 -8.7197 2.00000
16 -8.6696 2.00000
17 -8.1639 2.00000
18 -7.6286 2.00000
19 -7.4970 2.00000
20 -7.2742 2.00000
21 -7.0829 2.00000
22 -6.8961 2.00000
23 -6.1791 2.00210
24 -6.1323 2.00566
25 -5.8406 1.99455
26 0.3203 0.00000
27 0.4436 0.00000
28 0.5440 0.00000
29 0.6116 0.00000
30 0.9541 0.00000
31 1.0346 0.00000
32 1.3390 0.00000
33 1.4113 0.00000
34 1.5411 0.00000
35 1.6882 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3228 2.00000
2 -23.8121 2.00000
3 -23.7856 2.00000
4 -23.2612 2.00000
5 -14.3161 2.00000
6 -13.2044 2.00000
7 -12.9703 2.00000
8 -11.1105 2.00000
9 -10.2238 2.00000
10 -9.6600 2.00000
11 -9.4677 2.00000
12 -9.2655 2.00000
13 -9.1387 2.00000
14 -8.8794 2.00000
15 -8.7212 2.00000
16 -8.6684 2.00000
17 -8.1647 2.00000
18 -7.6282 2.00000
19 -7.4965 2.00000
20 -7.2734 2.00000
21 -7.0819 2.00000
22 -6.8961 2.00000
23 -6.1798 2.00207
24 -6.1356 2.00530
25 -5.8369 1.98559
26 0.3029 0.00000
27 0.3626 0.00000
28 0.5544 0.00000
29 0.7200 0.00000
30 0.9463 0.00000
31 1.0517 0.00000
32 1.3157 0.00000
33 1.4594 0.00000
34 1.5104 0.00000
35 1.7219 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3229 2.00000
2 -23.8121 2.00000
3 -23.7855 2.00000
4 -23.2613 2.00000
5 -14.3167 2.00000
6 -13.2040 2.00000
7 -12.9688 2.00000
8 -11.1122 2.00000
9 -10.2811 2.00000
10 -9.5869 2.00000
11 -9.3045 2.00000
12 -9.2801 2.00000
13 -9.1805 2.00000
14 -9.0249 2.00000
15 -8.7266 2.00000
16 -8.6617 2.00000
17 -8.1594 2.00000
18 -7.6264 2.00000
19 -7.4970 2.00000
20 -7.2803 2.00000
21 -7.0830 2.00000
22 -6.8693 2.00000
23 -6.1783 2.00213
24 -6.1334 2.00554
25 -5.8445 2.00313
26 0.2986 0.00000
27 0.3798 0.00000
28 0.5766 0.00000
29 0.8070 0.00000
30 0.8893 0.00000
31 0.9444 0.00000
32 1.1338 0.00000
33 1.4560 0.00000
34 1.6450 0.00000
35 1.7199 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3225 2.00000
2 -23.8117 2.00000
3 -23.7851 2.00000
4 -23.2609 2.00000
5 -14.3160 2.00000
6 -13.2042 2.00000
7 -12.9702 2.00000
8 -11.1101 2.00000
9 -10.2218 2.00000
10 -9.6597 2.00000
11 -9.4679 2.00000
12 -9.2663 2.00000
13 -9.1395 2.00000
14 -8.8781 2.00000
15 -8.7196 2.00000
16 -8.6687 2.00000
17 -8.1640 2.00000
18 -7.6281 2.00000
19 -7.4963 2.00000
20 -7.2727 2.00000
21 -7.0819 2.00000
22 -6.8952 2.00000
23 -6.1799 2.00206
24 -6.1311 2.00579
25 -5.8417 1.99700
26 0.3406 0.00000
27 0.4217 0.00000
28 0.5487 0.00000
29 0.6563 0.00000
30 1.0705 0.00000
31 1.2059 0.00000
32 1.3174 0.00000
33 1.4635 0.00000
34 1.5462 0.00000
35 1.6384 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
13.685 -16.768 -0.042 -0.017 0.006 0.053 0.021 -0.008
-16.768 20.576 0.054 0.021 -0.008 -0.068 -0.027 0.010
-0.042 0.054 -10.257 0.012 -0.036 12.672 -0.017 0.048
-0.017 0.021 0.012 -10.256 0.063 -0.017 12.670 -0.085
0.006 -0.008 -0.036 0.063 -10.353 0.048 -0.085 12.799
0.053 -0.068 12.672 -0.017 0.048 -15.574 0.022 -0.064
0.021 -0.027 -0.017 12.670 -0.085 0.022 -15.572 0.114
-0.008 0.010 0.048 -0.085 12.799 -0.064 0.114 -15.746
total augmentation occupancy for first ion, spin component: 1
3.009 0.573 0.148 0.058 -0.022 0.060 0.023 -0.009
0.573 0.140 0.139 0.054 -0.019 0.028 0.011 -0.004
0.148 0.139 2.259 -0.027 0.072 0.280 -0.018 0.050
0.058 0.054 -0.027 2.286 -0.116 -0.018 0.283 -0.085
-0.022 -0.019 0.072 -0.116 2.468 0.049 -0.085 0.414
0.060 0.028 0.280 -0.018 0.049 0.039 -0.005 0.014
0.023 0.011 -0.018 0.283 -0.085 -0.005 0.041 -0.024
-0.009 -0.004 0.050 -0.085 0.414 0.014 -0.024 0.078
------------------------ 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 252.40846 1285.24470 -456.90870 -122.82970 -151.74535 -677.50459
Hartree 924.17945 1721.52859 402.25031 -82.54041 -92.68419 -439.27879
E(xc) -204.50691 -203.91202 -204.86150 -0.06962 -0.18052 -0.61031
Local -1753.67354 -3563.78481 -536.92251 202.68886 236.47049 1093.41201
n-local 14.84170 13.69962 15.29013 0.22205 -0.02942 0.69121
augment 7.56844 6.97531 8.05535 0.08169 0.24149 0.74655
Kinetic 748.50801 730.01476 762.17384 2.03536 8.15305 22.86541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1413301 -2.7008016 -3.3900188 -0.4117821 0.2255588 0.3215008
in kB -5.0329679 -4.3271631 -5.4314113 -0.6597479 0.3613853 0.5151013
external PRESSURE = -4.9305141 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
-----------------------------------------------------------------------------------------------
-.471E+02 0.185E+03 0.473E+02 0.496E+02 -.202E+03 -.542E+02 -.239E+01 0.175E+02 0.677E+01 0.194E-05 -.776E-04 -.471E-04
-.160E+03 -.521E+02 0.968E+02 0.169E+03 0.557E+02 -.102E+03 -.924E+01 -.342E+01 0.478E+01 -.878E-04 0.275E-04 -.276E-04
0.949E+02 0.455E+02 -.179E+03 -.949E+02 -.501E+02 0.196E+03 0.202E+00 0.430E+01 -.177E+02 -.183E-03 0.653E-05 -.432E-04
0.123E+03 -.144E+03 0.678E+02 -.140E+03 0.152E+03 -.806E+02 0.166E+02 -.822E+01 0.129E+02 0.206E-03 0.144E-03 0.716E-04
0.105E+03 0.138E+03 -.312E+02 -.107E+03 -.141E+03 0.313E+02 0.230E+01 0.298E+01 0.166E+00 -.774E-05 -.187E-03 -.388E-04
-.164E+03 0.792E+02 0.439E+02 0.168E+03 -.806E+02 -.441E+02 -.370E+01 0.113E+01 0.255E+00 -.264E-04 0.120E-04 -.178E-04
0.105E+03 -.968E+02 -.124E+03 -.106E+03 0.986E+02 0.126E+03 0.133E+01 -.158E+01 -.249E+01 -.905E-05 0.210E-03 0.731E-04
-.641E+02 -.149E+03 0.870E+02 0.652E+02 0.153E+03 -.883E+02 -.121E+01 -.319E+01 0.128E+01 -.260E-04 0.532E-04 -.134E-04
0.756E+01 0.365E+02 -.376E+02 -.748E+01 -.387E+02 0.398E+02 -.613E-01 0.217E+01 -.233E+01 -.149E-04 -.298E-04 -.973E-05
0.429E+02 0.202E+02 0.271E+02 -.452E+02 -.207E+02 -.292E+02 0.230E+01 0.533E+00 0.211E+01 0.215E-04 -.998E-05 0.244E-04
-.283E+02 0.226E+02 0.424E+02 0.294E+02 -.239E+02 -.452E+02 -.110E+01 0.117E+01 0.279E+01 -.691E-05 -.122E-05 -.409E-05
-.450E+02 0.113E+02 -.276E+02 0.473E+02 -.115E+02 0.300E+02 -.219E+01 0.286E+00 -.231E+01 -.118E-04 0.769E-05 -.773E-05
0.502E+02 -.154E+02 -.121E+02 -.533E+02 0.160E+02 0.121E+02 0.315E+01 -.500E+00 -.669E-01 0.278E-04 0.248E-05 0.363E-04
-.925E+01 -.274E+02 -.471E+02 0.107E+02 0.287E+02 0.495E+02 -.149E+01 -.144E+01 -.237E+01 -.159E-04 0.285E-04 0.138E-04
-.954E-01 -.678E+01 0.192E+02 0.210E+01 0.961E+01 -.228E+02 -.201E+01 -.288E+01 0.361E+01 0.879E-05 -.256E-04 0.393E-04
0.159E+01 -.239E+02 0.494E+02 -.218E+01 0.248E+02 -.525E+02 0.555E+00 -.934E+00 0.304E+01 0.112E-04 0.163E-04 0.534E-05
-.329E+02 -.387E+02 -.125E+02 0.347E+02 0.408E+02 0.140E+02 -.181E+01 -.213E+01 -.150E+01 -.506E-04 -.265E-05 -.268E-04
0.175E+02 0.749E+01 -.155E+02 -.196E+02 -.104E+02 0.191E+02 0.202E+01 0.292E+01 -.359E+01 0.430E-04 0.229E-04 -.970E-05
-----------------------------------------------------------------------------------------------
-.329E+01 -.870E+01 -.532E+01 -.103E-12 0.853E-13 -.746E-13 0.328E+01 0.871E+01 0.529E+01 -.120E-03 0.197E-03 0.180E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.80666 2.06605 5.03181 0.057382 0.175630 -0.077711
5.77410 4.50825 4.31352 -0.055689 0.185181 -0.028830
3.14105 3.55552 6.61010 0.182171 -0.350017 -0.202798
3.50314 5.76609 5.05096 0.032226 -0.105437 0.072873
3.38849 2.10083 5.85848 -0.134243 0.156941 0.256483
6.12241 2.93389 4.54939 0.021009 -0.276090 0.063903
2.89542 5.16724 6.46838 -0.018886 0.235224 -0.022821
4.96778 5.93465 4.30786 -0.047024 0.022640 0.058936
3.41870 1.08287 6.94626 0.025277 0.063982 -0.106267
2.30228 1.85350 4.86961 -0.026402 -0.001380 0.052628
6.62252 2.38672 3.26430 -0.056632 -0.085701 -0.034370
7.14163 2.81048 5.61903 0.108375 0.064593 0.064603
1.42798 5.41018 6.49380 0.042813 0.077569 -0.061361
3.60055 5.84958 7.59268 -0.052228 -0.068818 0.013739
3.38184 9.21927 4.93367 -0.007097 -0.046410 -0.017292
4.71226 6.35965 2.91056 -0.034899 -0.032182 -0.050115
5.81203 6.93399 5.02040 -0.048496 -0.019734 0.052875
3.08202 8.78640 5.46976 0.012343 0.004007 -0.034474
-----------------------------------------------------------------------------------
total drift: -0.012290 0.002618 -0.026979
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3096673927 eV
energy without entropy= -91.3239103482 energy(sigma->0) = -91.31441504
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.213
2 1.231 2.990 0.004 4.225
3 1.236 2.973 0.005 4.213
4 1.239 2.961 0.005 4.206
5 0.672 0.948 0.301 1.921
6 0.671 0.958 0.312 1.941
7 0.673 0.956 0.305 1.933
8 0.672 0.955 0.305 1.932
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.194
User time (sec): 160.298
System time (sec): 0.896
Elapsed time (sec): 161.316
Maximum memory used (kb): 894276.
Average memory used (kb): N/A
Minor page faults: 173094
Major page faults: 0
Voluntary context switches: 2474