iterations/neb0_image04_iter223_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 06:54:15
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 0.465 0.258 0.489- 6 1.63 5 1.64
2 0.550 0.503 0.422- 6 1.63 8 1.64
3 0.290 0.349 0.676- 7 1.64 5 1.64
4 0.264 0.584 0.559- 18 0.97 7 1.65
5 0.326 0.230 0.570- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.348 0.446- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.248 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.571 0.664 0.400- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.342 0.104 0.648- 5 1.49
10 0.217 0.216 0.469- 5 1.49
11 0.647 0.290 0.320- 6 1.48
12 0.697 0.344 0.552- 6 1.48
13 0.106 0.515 0.750- 7 1.50
14 0.344 0.558 0.805- 7 1.49
15 0.443 0.734 0.427- 8 1.48
16 0.613 0.691 0.259- 8 1.49
17 0.679 0.714 0.491- 8 1.50
18 0.214 0.665 0.545- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465274760 0.257698780 0.488734720
0.550042820 0.502860480 0.421571540
0.290353660 0.348802390 0.676494010
0.264059250 0.583999040 0.559427970
0.325792010 0.229532980 0.569598120
0.594399350 0.347949560 0.445511840
0.248229500 0.504906190 0.703616230
0.571014270 0.664147740 0.400180720
0.342054640 0.103979740 0.647938450
0.216578590 0.216242850 0.468578790
0.647331860 0.290329670 0.320307920
0.696836420 0.344229630 0.552337080
0.106358090 0.515053680 0.750205260
0.343908090 0.557870350 0.804817730
0.442771830 0.734066310 0.426939750
0.612658810 0.691388090 0.259252540
0.678748220 0.714103550 0.491014240
0.213673840 0.665356810 0.544531270
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)
0.46527476 0.25769878 0.48873472
0.55004282 0.50286048 0.42157154
0.29035366 0.34880239 0.67649401
0.26405925 0.58399904 0.55942797
0.32579201 0.22953298 0.56959812
0.59439935 0.34794956 0.44551184
0.24822950 0.50490619 0.70361623
0.57101427 0.66414774 0.40018072
0.34205464 0.10397974 0.64793845
0.21657859 0.21624285 0.46857879
0.64733186 0.29032967 0.32030792
0.69683642 0.34422963 0.55233708
0.10635809 0.51505368 0.75020526
0.34390809 0.55787035 0.80481773
0.44277183 0.73406631 0.42693975
0.61265881 0.69138809 0.25925254
0.67874822 0.71410355 0.49101424
0.21367384 0.66535681 0.54453127
position of ions in cartesian coordinates (Angst):
4.65274760 2.57698780 4.88734720
5.50042820 5.02860480 4.21571540
2.90353660 3.48802390 6.76494010
2.64059250 5.83999040 5.59427970
3.25792010 2.29532980 5.69598120
5.94399350 3.47949560 4.45511840
2.48229500 5.04906190 7.03616230
5.71014270 6.64147740 4.00180720
3.42054640 1.03979740 6.47938450
2.16578590 2.16242850 4.68578790
6.47331860 2.90329670 3.20307920
6.96836420 3.44229630 5.52337080
1.06358090 5.15053680 7.50205260
3.43908090 5.57870350 8.04817730
4.42771830 7.34066310 4.26939750
6.12658810 6.91388090 2.59252540
6.78748220 7.14103550 4.91014240
2.13673840 6.65356810 5.44531270
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
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 : 624
total energy-change (2. order) : 0.3689501E+03 (-0.1429387E+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 = 913.26809659
-Hartree energ DENC = -2706.07873189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88863481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00349166
eigenvalues EBANDS = -270.84924338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.95008245 eV
energy without entropy = 368.95357411 energy(sigma->0) = 368.95124634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3672051E+03 (-0.3556450E+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 = 913.26809659
-Hartree energ DENC = -2706.07873189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88863481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00344125
eigenvalues EBANDS = -638.06129191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.74496683 eV
energy without entropy = 1.74152558 energy(sigma->0) = 1.74381974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9780044E+02 (-0.9750876E+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 = 913.26809659
-Hartree energ DENC = -2706.07873189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88863481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02638717
eigenvalues EBANDS = -735.88468138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05547672 eV
energy without entropy = -96.08186389 energy(sigma->0) = -96.06427244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4272292E+01 (-0.4263454E+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 = 913.26809659
-Hartree energ DENC = -2706.07873189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88863481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03001231
eigenvalues EBANDS = -740.16059804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32776824 eV
energy without entropy = -100.35778055 energy(sigma->0) = -100.33777234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8302961E-01 (-0.8299626E-01)
number of electron 50.0000028 magnetization
augmentation part 2.6857211 magnetization
Broyden mixing:
rms(total) = 0.22400E+01 rms(broyden)= 0.22390E+01
rms(prec ) = 0.27533E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2706.07873189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88863481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02988905
eigenvalues EBANDS = -740.24350439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41079785 eV
energy without entropy = -100.44068690 energy(sigma->0) = -100.42076087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8728491E+01 (-0.3115903E+01)
number of electron 50.0000023 magnetization
augmentation part 2.1219813 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
1.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2810.46986449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65707723
PAW double counting = 3124.82077886 -3063.26126976
entropy T*S EENTRO = 0.02596965
eigenvalues EBANDS = -632.35824645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68230718 eV
energy without entropy = -91.70827684 energy(sigma->0) = -91.69096373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8692231E+00 (-0.1784400E+00)
number of electron 50.0000019 magnetization
augmentation part 2.0386216 magnetization
Broyden mixing:
rms(total) = 0.48412E+00 rms(broyden)= 0.48404E+00
rms(prec ) = 0.59555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
1.1198 1.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2837.45654255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77912500
PAW double counting = 4768.88170313 -4707.44773244
entropy T*S EENTRO = 0.02663855
eigenvalues EBANDS = -606.49952356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81308408 eV
energy without entropy = -90.83972264 energy(sigma->0) = -90.82196360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4124924E+00 (-0.5505674E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0573164 magnetization
Broyden mixing:
rms(total) = 0.17517E+00 rms(broyden)= 0.17514E+00
rms(prec ) = 0.24257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
2.1298 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2853.70075133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06972509
PAW double counting = 5503.75744728 -5442.34018099
entropy T*S EENTRO = 0.02502941
eigenvalues EBANDS = -591.11510892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40059168 eV
energy without entropy = -90.42562109 energy(sigma->0) = -90.40893481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9115899E-01 (-0.1461399E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0656183 magnetization
Broyden mixing:
rms(total) = 0.55374E-01 rms(broyden)= 0.55304E-01
rms(prec ) = 0.10715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
2.2631 1.1285 1.1285 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2868.32784215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99614652
PAW double counting = 5816.60330014 -5755.23502153
entropy T*S EENTRO = 0.02674567
eigenvalues EBANDS = -577.27600912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30943269 eV
energy without entropy = -90.33617836 energy(sigma->0) = -90.31834791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1378110E-01 (-0.3652225E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0578964 magnetization
Broyden mixing:
rms(total) = 0.34890E-01 rms(broyden)= 0.34881E-01
rms(prec ) = 0.71403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
2.2037 1.6761 1.0424 1.0424 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2874.79603843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29975231
PAW double counting = 5862.19079483 -5800.84203335
entropy T*S EENTRO = 0.02534958
eigenvalues EBANDS = -571.07672430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29565158 eV
energy without entropy = -90.32100116 energy(sigma->0) = -90.30410144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1779937E-02 (-0.1184501E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0530275 magnetization
Broyden mixing:
rms(total) = 0.24281E-01 rms(broyden)= 0.24243E-01
rms(prec ) = 0.50936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
2.3673 2.3673 1.0506 1.0506 0.8123 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2879.40378604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42322385
PAW double counting = 5834.14645447 -5772.77889278
entropy T*S EENTRO = 0.02454393
eigenvalues EBANDS = -566.61222272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29743152 eV
energy without entropy = -90.32197545 energy(sigma->0) = -90.30561283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2575514E-02 (-0.3112962E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0544179 magnetization
Broyden mixing:
rms(total) = 0.14128E-01 rms(broyden)= 0.14081E-01
rms(prec ) = 0.31192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
2.5450 2.5450 1.1753 1.1753 0.9652 0.7355 0.7355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2882.33977263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48867512
PAW double counting = 5807.58696017 -5746.19881566
entropy T*S EENTRO = 0.02556831
eigenvalues EBANDS = -563.76587013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30000703 eV
energy without entropy = -90.32557535 energy(sigma->0) = -90.30852981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3239717E-02 (-0.2514730E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0564051 magnetization
Broyden mixing:
rms(total) = 0.10059E-01 rms(broyden)= 0.10052E-01
rms(prec ) = 0.20148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
3.0458 2.4683 1.8883 1.1439 1.1439 0.9346 0.7354 0.7354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2883.79666052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50161455
PAW double counting = 5792.19429303 -5730.79061550
entropy T*S EENTRO = 0.02496976
eigenvalues EBANDS = -562.34009586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30324675 eV
energy without entropy = -90.32821652 energy(sigma->0) = -90.31157001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4441784E-02 (-0.2435026E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0552906 magnetization
Broyden mixing:
rms(total) = 0.55583E-02 rms(broyden)= 0.55555E-02
rms(prec ) = 0.10475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
4.2391 2.5104 2.1316 1.1435 1.1435 0.9507 0.8965 0.7057 0.7057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2885.83266593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54376256
PAW double counting = 5792.32432243 -5730.92123906
entropy T*S EENTRO = 0.02500632
eigenvalues EBANDS = -560.35012263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30768854 eV
energy without entropy = -90.33269485 energy(sigma->0) = -90.31602397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1698156E-02 (-0.3722985E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0547756 magnetization
Broyden mixing:
rms(total) = 0.50006E-02 rms(broyden)= 0.49997E-02
rms(prec ) = 0.83323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6129
4.4085 2.5709 2.2785 1.1105 1.1105 1.1343 1.1343 0.9188 0.7317 0.7317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2886.22185931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54058003
PAW double counting = 5790.07353670 -5728.66979795
entropy T*S EENTRO = 0.02496100
eigenvalues EBANDS = -559.96005495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30938669 eV
energy without entropy = -90.33434769 energy(sigma->0) = -90.31770702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.2513384E-02 (-0.8567597E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0556098 magnetization
Broyden mixing:
rms(total) = 0.37280E-02 rms(broyden)= 0.37221E-02
rms(prec ) = 0.56717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6713
5.3863 2.6745 2.1831 1.5655 1.1012 1.1012 0.9990 0.9990 0.9227 0.7257
0.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2886.35065395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53310240
PAW double counting = 5790.25422893 -5728.84976978
entropy T*S EENTRO = 0.02508844
eigenvalues EBANDS = -559.82714391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31190007 eV
energy without entropy = -90.33698852 energy(sigma->0) = -90.32026289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8717543E-03 (-0.1631566E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0554809 magnetization
Broyden mixing:
rms(total) = 0.35900E-02 rms(broyden)= 0.35898E-02
rms(prec ) = 0.49133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
5.8459 2.9377 2.3030 2.0276 1.1589 1.1589 0.9827 0.9032 0.7235 0.7235
0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2886.35419770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52820473
PAW double counting = 5789.68046229 -5728.27692367
entropy T*S EENTRO = 0.02504361
eigenvalues EBANDS = -559.81860887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31277183 eV
energy without entropy = -90.33781544 energy(sigma->0) = -90.32111970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.6519778E-03 (-0.1547549E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0553424 magnetization
Broyden mixing:
rms(total) = 0.21661E-02 rms(broyden)= 0.21649E-02
rms(prec ) = 0.30748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
6.2658 3.0774 2.3948 1.7697 1.0315 1.0315 1.1965 1.1965 1.1658 0.7276
0.7276 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2886.40444569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52775976
PAW double counting = 5791.92486946 -5730.52135357
entropy T*S EENTRO = 0.02507359
eigenvalues EBANDS = -559.76857514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31342381 eV
energy without entropy = -90.33849740 energy(sigma->0) = -90.32178167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2735594E-03 (-0.6595841E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0551912 magnetization
Broyden mixing:
rms(total) = 0.92348E-03 rms(broyden)= 0.92144E-03
rms(prec ) = 0.13326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7574
6.7046 3.3556 2.4576 2.1374 1.4250 0.9854 0.9854 1.1534 1.1534 0.7276
0.7276 0.9384 0.9384 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2886.39002312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52751281
PAW double counting = 5792.26632079 -5730.86260623
entropy T*S EENTRO = 0.02503561
eigenvalues EBANDS = -559.78318502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31369737 eV
energy without entropy = -90.33873298 energy(sigma->0) = -90.32204257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.2029420E-03 (-0.2536439E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0551753 magnetization
Broyden mixing:
rms(total) = 0.73735E-03 rms(broyden)= 0.73653E-03
rms(prec ) = 0.98432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
7.3252 3.9326 2.5888 2.2903 1.0311 1.0311 1.3872 1.1809 1.1809 0.7280
0.7280 1.0462 0.9072 0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2886.38666220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52729211
PAW double counting = 5791.73140573 -5730.32748345
entropy T*S EENTRO = 0.02501990
eigenvalues EBANDS = -559.78672018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31390031 eV
energy without entropy = -90.33892020 energy(sigma->0) = -90.32224027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.8148087E-04 (-0.6968722E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0551400 magnetization
Broyden mixing:
rms(total) = 0.54638E-03 rms(broyden)= 0.54613E-03
rms(prec ) = 0.73309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8820
7.6212 4.4403 2.5377 2.5377 1.6166 1.6166 1.0195 1.0195 1.1738 1.1738
0.7273 0.7273 1.0603 1.0603 0.9097 0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2886.38153651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52714502
PAW double counting = 5791.45751422 -5730.05363823
entropy T*S EENTRO = 0.02501086
eigenvalues EBANDS = -559.79172495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31398179 eV
energy without entropy = -90.33899265 energy(sigma->0) = -90.32231874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.5146932E-04 (-0.1190390E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0551586 magnetization
Broyden mixing:
rms(total) = 0.17530E-03 rms(broyden)= 0.17445E-03
rms(prec ) = 0.24122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
7.6994 4.7449 2.8367 2.5451 1.9930 1.0275 1.0275 1.2210 1.2210 1.3082
1.1136 1.1136 0.7274 0.7274 0.9087 0.9087 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2886.37534667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52691569
PAW double counting = 5791.00560735 -5729.60171888
entropy T*S EENTRO = 0.02501964
eigenvalues EBANDS = -559.79775818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31403326 eV
energy without entropy = -90.33905290 energy(sigma->0) = -90.32237314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8408899E-05 (-0.2412395E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0551586 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.26809659
-Hartree energ DENC = -2886.37520257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52693930
PAW double counting = 5790.91885911 -5729.51493551
entropy T*S EENTRO = 0.02502121
eigenvalues EBANDS = -559.79797099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31404167 eV
energy without entropy = -90.33906288 energy(sigma->0) = -90.32238207
--------------------------------------------------------------------------------------------------------
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 -79.6661 2 -79.5977 3 -79.6112 4 -79.5431 5 -93.0743
6 -93.0201 7 -92.9422 8 -92.6213 9 -39.5924 10 -39.5555
11 -39.6150 12 -39.6160 13 -39.5154 14 -39.4404 15 -39.5849
16 -39.5234 17 -39.5845 18 -43.9724
E-fermi : -5.6901 XC(G=0): -2.6629 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1930 2.00000
2 -23.9508 2.00000
3 -23.5991 2.00000
4 -23.2999 2.00000
5 -14.1196 2.00000
6 -13.4067 2.00000
7 -12.5130 2.00000
8 -11.4913 2.00000
9 -10.4262 2.00000
10 -9.8566 2.00000
11 -9.3640 2.00000
12 -9.3157 2.00000
13 -8.7817 2.00000
14 -8.6941 2.00000
15 -8.4157 2.00000
16 -8.0596 2.00000
17 -7.8349 2.00000
18 -7.2839 2.00000
19 -7.1985 2.00000
20 -7.1175 2.00000
21 -6.6935 2.00000
22 -6.3716 2.00002
23 -6.1772 2.00307
24 -5.8827 2.04164
25 -5.8403 1.95280
26 -0.0755 0.00000
27 0.1965 0.00000
28 0.4949 0.00000
29 0.6536 0.00000
30 0.9743 0.00000
31 1.1623 0.00000
32 1.4124 0.00000
33 1.5071 0.00000
34 1.6155 0.00000
35 1.7975 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1935 2.00000
2 -23.9512 2.00000
3 -23.5995 2.00000
4 -23.3005 2.00000
5 -14.1198 2.00000
6 -13.4070 2.00000
7 -12.5134 2.00000
8 -11.4922 2.00000
9 -10.4248 2.00000
10 -9.8577 2.00000
11 -9.3648 2.00000
12 -9.3182 2.00000
13 -8.7815 2.00000
14 -8.6927 2.00000
15 -8.4162 2.00000
16 -8.0610 2.00000
17 -7.8357 2.00000
18 -7.2835 2.00000
19 -7.1984 2.00000
20 -7.1195 2.00000
21 -6.6948 2.00000
22 -6.3737 2.00001
23 -6.1782 2.00301
24 -5.8786 2.03618
25 -5.8467 1.97104
26 0.1240 0.00000
27 0.2437 0.00000
28 0.4801 0.00000
29 0.5728 0.00000
30 0.9063 0.00000
31 1.0206 0.00000
32 1.3505 0.00000
33 1.4447 0.00000
34 1.6574 0.00000
35 1.7003 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1934 2.00000
2 -23.9512 2.00000
3 -23.5996 2.00000
4 -23.3006 2.00000
5 -14.1193 2.00000
6 -13.4070 2.00000
7 -12.5147 2.00000
8 -11.4921 2.00000
9 -10.4214 2.00000
10 -9.8593 2.00000
11 -9.3707 2.00000
12 -9.3156 2.00000
13 -8.7814 2.00000
14 -8.6881 2.00000
15 -8.4178 2.00000
16 -8.0612 2.00000
17 -7.8400 2.00000
18 -7.2791 2.00000
19 -7.2025 2.00000
20 -7.1186 2.00000
21 -6.6935 2.00000
22 -6.3688 2.00002
23 -6.1819 2.00278
24 -5.8835 2.04273
25 -5.8374 1.94385
26 0.0002 0.00000
27 0.2670 0.00000
28 0.4914 0.00000
29 0.6922 0.00000
30 0.8848 0.00000
31 1.0410 0.00000
32 1.1353 0.00000
33 1.5780 0.00000
34 1.7449 0.00000
35 1.7623 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1936 2.00000
2 -23.9512 2.00000
3 -23.5995 2.00000
4 -23.3005 2.00000
5 -14.1198 2.00000
6 -13.4069 2.00000
7 -12.5135 2.00000
8 -11.4920 2.00000
9 -10.4262 2.00000
10 -9.8571 2.00000
11 -9.3643 2.00000
12 -9.3165 2.00000
13 -8.7819 2.00000
14 -8.6945 2.00000
15 -8.4162 2.00000
16 -8.0610 2.00000
17 -7.8354 2.00000
18 -7.2843 2.00000
19 -7.1986 2.00000
20 -7.1188 2.00000
21 -6.6943 2.00000
22 -6.3720 2.00002
23 -6.1782 2.00301
24 -5.8826 2.04155
25 -5.8420 1.95794
26 -0.0203 0.00000
27 0.2218 0.00000
28 0.5568 0.00000
29 0.6999 0.00000
30 0.7208 0.00000
31 1.2524 0.00000
32 1.3547 0.00000
33 1.4517 0.00000
34 1.6080 0.00000
35 1.6605 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1934 2.00000
2 -23.9512 2.00000
3 -23.5996 2.00000
4 -23.3006 2.00000
5 -14.1193 2.00000
6 -13.4071 2.00000
7 -12.5146 2.00000
8 -11.4922 2.00000
9 -10.4195 2.00000
10 -9.8599 2.00000
11 -9.3709 2.00000
12 -9.3177 2.00000
13 -8.7806 2.00000
14 -8.6861 2.00000
15 -8.4178 2.00000
16 -8.0621 2.00000
17 -7.8403 2.00000
18 -7.2781 2.00000
19 -7.2019 2.00000
20 -7.1200 2.00000
21 -6.6939 2.00000
22 -6.3704 2.00002
23 -6.1822 2.00276
24 -5.8789 2.03651
25 -5.8426 1.95950
26 0.1892 0.00000
27 0.3222 0.00000
28 0.5207 0.00000
29 0.5800 0.00000
30 0.8333 0.00000
31 1.0267 0.00000
32 1.2036 0.00000
33 1.3918 0.00000
34 1.4485 0.00000
35 1.7207 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1934 2.00000
2 -23.9513 2.00000
3 -23.5995 2.00000
4 -23.3005 2.00000
5 -14.1193 2.00000
6 -13.4069 2.00000
7 -12.5148 2.00000
8 -11.4920 2.00000
9 -10.4211 2.00000
10 -9.8596 2.00000
11 -9.3705 2.00000
12 -9.3160 2.00000
13 -8.7810 2.00000
14 -8.6878 2.00000
15 -8.4177 2.00000
16 -8.0621 2.00000
17 -7.8399 2.00000
18 -7.2790 2.00000
19 -7.2018 2.00000
20 -7.1190 2.00000
21 -6.6932 2.00000
22 -6.3684 2.00002
23 -6.1823 2.00275
24 -5.8830 2.04209
25 -5.8384 1.94684
26 0.0220 0.00000
27 0.3200 0.00000
28 0.5163 0.00000
29 0.6961 0.00000
30 0.8604 0.00000
31 0.9792 0.00000
32 1.3059 0.00000
33 1.4371 0.00000
34 1.5427 0.00000
35 1.6354 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1936 2.00000
2 -23.9512 2.00000
3 -23.5993 2.00000
4 -23.3006 2.00000
5 -14.1198 2.00000
6 -13.4070 2.00000
7 -12.5135 2.00000
8 -11.4922 2.00000
9 -10.4244 2.00000
10 -9.8579 2.00000
11 -9.3645 2.00000
12 -9.3187 2.00000
13 -8.7811 2.00000
14 -8.6924 2.00000
15 -8.4162 2.00000
16 -8.0618 2.00000
17 -7.8355 2.00000
18 -7.2831 2.00000
19 -7.1982 2.00000
20 -7.1200 2.00000
21 -6.6947 2.00000
22 -6.3733 2.00002
23 -6.1785 2.00299
24 -5.8776 2.03469
25 -5.8477 1.97366
26 0.1192 0.00000
27 0.2759 0.00000
28 0.5595 0.00000
29 0.6762 0.00000
30 0.9425 0.00000
31 0.9612 0.00000
32 1.2429 0.00000
33 1.3634 0.00000
34 1.5119 0.00000
35 1.6468 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1930 2.00000
2 -23.9509 2.00000
3 -23.5991 2.00000
4 -23.3002 2.00000
5 -14.1192 2.00000
6 -13.4068 2.00000
7 -12.5145 2.00000
8 -11.4919 2.00000
9 -10.4191 2.00000
10 -9.8599 2.00000
11 -9.3705 2.00000
12 -9.3177 2.00000
13 -8.7799 2.00000
14 -8.6856 2.00000
15 -8.4172 2.00000
16 -8.0625 2.00000
17 -7.8398 2.00000
18 -7.2772 2.00000
19 -7.2008 2.00000
20 -7.1198 2.00000
21 -6.6932 2.00000
22 -6.3693 2.00002
23 -6.1821 2.00277
24 -5.8777 2.03487
25 -5.8430 1.96084
26 0.1740 0.00000
27 0.3630 0.00000
28 0.5813 0.00000
29 0.6008 0.00000
30 0.8883 0.00000
31 1.0710 0.00000
32 1.1572 0.00000
33 1.3409 0.00000
34 1.5101 0.00000
35 1.6292 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
13.678 -16.759 -0.031 -0.019 0.004 0.038 0.024 -0.005
-16.759 20.564 0.039 0.024 -0.005 -0.049 -0.030 0.007
-0.031 0.039 -10.246 0.020 -0.054 12.656 -0.027 0.072
-0.019 0.024 0.020 -10.241 0.059 -0.027 12.649 -0.078
0.004 -0.005 -0.054 0.059 -10.338 0.072 -0.078 12.778
0.038 -0.049 12.656 -0.027 0.072 -15.551 0.037 -0.096
0.024 -0.030 -0.027 12.649 -0.078 0.037 -15.541 0.105
-0.005 0.007 0.072 -0.078 12.778 -0.096 0.105 -15.716
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.107 0.063 -0.015 0.043 0.026 -0.006
0.583 0.140 0.099 0.060 -0.014 0.019 0.012 -0.003
0.107 0.099 2.286 -0.045 0.110 0.289 -0.028 0.073
0.063 0.060 -0.045 2.287 -0.118 -0.028 0.283 -0.080
-0.015 -0.014 0.110 -0.118 2.475 0.073 -0.080 0.414
0.043 0.019 0.289 -0.028 0.073 0.041 -0.008 0.021
0.026 0.012 -0.028 0.283 -0.080 -0.008 0.041 -0.022
-0.006 -0.003 0.073 -0.080 0.414 0.021 -0.022 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 225.36168 1023.19762 -335.29329 -44.17478 -150.72800 -584.17479
Hartree 971.06689 1419.89197 495.42210 -20.52662 -95.62872 -424.19556
E(xc) -204.46549 -203.49823 -204.60566 -0.11636 -0.16878 -0.33669
Local -1784.86179 -2985.82109 -754.31839 54.60916 238.87506 997.07340
n-local 16.16316 15.87759 16.23055 -0.58144 0.00762 0.59133
augment 7.91189 6.09801 8.11256 0.71973 0.35599 0.32343
Kinetic 758.46121 714.24400 764.55476 10.09786 7.04544 10.34746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8293900 -2.4770566 -2.3643160 0.0275423 -0.2413951 -0.3714197
in kB -4.5331845 -3.9686839 -3.7880536 0.0441276 -0.3867577 -0.5950803
external PRESSURE = -4.0966407 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
-----------------------------------------------------------------------------------------------
-.460E+02 0.163E+03 0.637E+02 0.477E+02 -.175E+03 -.713E+02 -.177E+01 0.125E+02 0.773E+01 0.736E-04 -.104E-02 -.309E-03
-.517E+02 -.610E+02 0.767E+02 0.382E+02 0.600E+02 -.772E+02 0.135E+02 0.955E+00 0.483E+00 0.124E-03 0.174E-04 -.242E-04
0.662E+02 0.835E+02 -.164E+03 -.645E+02 -.910E+02 0.180E+03 -.174E+01 0.739E+01 -.157E+02 -.234E-03 0.214E-03 0.304E-03
0.646E+02 -.119E+03 0.751E+02 -.404E+02 0.100E+03 -.972E+02 -.242E+02 0.186E+02 0.220E+02 0.345E-03 -.338E-03 0.585E-03
0.879E+02 0.153E+03 0.481E+01 -.901E+02 -.156E+03 -.530E+01 0.208E+01 0.289E+01 0.486E+00 0.682E-03 -.398E-03 -.522E-03
-.158E+03 0.682E+02 0.397E+02 0.162E+03 -.692E+02 -.402E+02 -.402E+01 0.103E+01 0.508E+00 -.375E-03 -.846E-03 0.120E-03
0.742E+02 -.714E+02 -.155E+03 -.752E+02 0.738E+02 0.157E+03 0.937E+00 -.240E+01 -.187E+01 -.147E-03 0.488E-05 0.583E-03
-.503E+02 -.145E+03 0.462E+02 0.508E+02 0.148E+03 -.469E+02 -.438E+00 -.347E+01 0.618E+00 -.259E-04 0.449E-03 -.268E-04
0.277E+01 0.448E+02 -.244E+02 -.241E+01 -.474E+02 0.260E+02 -.351E+00 0.267E+01 -.167E+01 0.343E-04 -.100E-03 -.186E-04
0.400E+02 0.205E+02 0.307E+02 -.422E+02 -.207E+02 -.328E+02 0.228E+01 0.274E+00 0.213E+01 0.115E-04 -.670E-04 -.466E-04
-.282E+02 0.229E+02 0.412E+02 0.294E+02 -.242E+02 -.441E+02 -.116E+01 0.127E+01 0.274E+01 0.172E-04 -.153E-03 -.347E-04
-.434E+02 0.895E+01 -.275E+02 0.457E+02 -.906E+01 0.300E+02 -.222E+01 0.752E-01 -.230E+01 0.478E-04 -.810E-04 0.231E-04
0.440E+02 -.843E+01 -.264E+02 -.468E+02 0.857E+01 0.274E+02 0.295E+01 -.207E+00 -.955E+00 0.857E-05 -.231E-04 0.304E-04
-.181E+02 -.223E+02 -.438E+02 0.201E+02 0.235E+02 0.460E+02 -.204E+01 -.111E+01 -.213E+01 -.201E-04 0.236E-04 0.134E-04
0.177E+02 -.351E+02 0.670E+01 -.204E+02 0.366E+02 -.610E+01 0.274E+01 -.144E+01 -.581E+00 0.186E-04 0.148E-03 0.705E-05
-.153E+02 -.188E+02 0.393E+02 0.161E+02 0.194E+02 -.422E+02 -.852E+00 -.570E+00 0.290E+01 0.562E-05 0.109E-03 -.337E-04
-.320E+02 -.252E+02 -.172E+02 0.342E+02 0.262E+02 0.191E+02 -.221E+01 -.103E+01 -.186E+01 -.362E-04 0.822E-04 -.965E-05
0.577E+02 -.890E+02 0.199E+02 -.619E+02 0.961E+02 -.214E+02 0.423E+01 -.702E+01 0.152E+01 -.189E-03 0.415E-03 -.975E-05
-----------------------------------------------------------------------------------------------
0.123E+02 -.303E+02 -.140E+02 -.142E-13 0.711E-13 0.426E-13 -.123E+02 0.303E+02 0.140E+02 0.341E-03 -.158E-02 0.631E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65275 2.57699 4.88735 -0.007803 -0.035641 0.059793
5.50043 5.02860 4.21572 -0.017843 -0.027227 -0.054097
2.90354 3.48802 6.76494 -0.027599 -0.060550 -0.009517
2.64059 5.83999 5.59428 -0.011069 0.049626 -0.057005
3.25792 2.29533 5.69598 -0.114588 -0.025225 -0.004807
5.94399 3.47950 4.45512 -0.051744 0.053361 -0.001397
2.48230 5.04906 7.03616 -0.034143 0.010972 0.036861
5.71014 6.64148 4.00181 0.081471 0.101113 -0.107447
3.42055 1.03980 6.47938 0.007701 0.026052 -0.010493
2.16579 2.16243 4.68579 0.035661 0.027757 0.055682
6.47332 2.90330 3.20308 0.059011 -0.061072 -0.200076
6.96836 3.44230 5.52337 0.101109 -0.037158 0.179740
1.06358 5.15054 7.50205 0.095966 -0.073869 0.047478
3.43908 5.57870 8.04818 -0.059046 0.003469 0.018722
4.42772 7.34066 4.26940 0.021843 0.061374 0.020285
6.12659 6.91388 2.59253 0.003431 -0.028729 -0.003038
6.78748 7.14104 4.91014 -0.044645 0.006486 0.033371
2.13674 6.65357 5.44531 -0.037714 0.009261 -0.004056
-----------------------------------------------------------------------------------
total drift: 0.008885 -0.000267 0.012621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3140416675 eV
energy without entropy= -90.3390628812 energy(sigma->0) = -90.32238207
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.984 0.004 4.222
2 1.231 2.987 0.004 4.222
3 1.234 2.980 0.005 4.218
4 1.244 2.952 0.010 4.207
5 0.669 0.955 0.310 1.934
6 0.670 0.968 0.320 1.958
7 0.673 0.961 0.302 1.937
8 0.686 0.980 0.207 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.78 1.16 26.10
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.990
User time (sec): 160.082
System time (sec): 0.908
Elapsed time (sec): 161.489
Maximum memory used (kb): 895404.
Average memory used (kb): N/A
Minor page faults: 180984
Major page faults: 0
Voluntary context switches: 5191