./iterations/neb0_image08_iter5_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 2024.09.29 20:41:02
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 0.472 0.220 0.492- 6 1.62 5 1.65
2 0.564 0.454 0.392- 8 1.64 6 1.68
3 0.328 0.354 0.673- 5 1.60 7 1.68
4 0.359 0.600 0.546- 7 1.75 8 1.79
5 0.335 0.222 0.584- 9 1.48 10 1.48 3 1.60 1 1.65
6 0.604 0.300 0.444- 11 1.48 12 1.48 1 1.62 2 1.68
7 0.287 0.517 0.682- 14 1.48 13 1.48 3 1.68 4 1.75
8 0.506 0.599 0.443- 17 1.46 16 1.59 2 1.64 4 1.79
9 0.340 0.109 0.679- 5 1.48
10 0.218 0.214 0.493- 5 1.48
11 0.661 0.229 0.327- 6 1.48
12 0.701 0.312 0.555- 6 1.48
13 0.140 0.525 0.675- 7 1.48
14 0.345 0.566 0.809- 7 1.48
15 0.328 0.860 0.411-
16 0.511 0.682 0.308- 8 1.59
17 0.602 0.669 0.528- 8 1.46
18 0.312 0.840 0.489-
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)
0.471761560 0.219928160 0.492270700
0.563586100 0.454419930 0.392307780
0.328298800 0.354354850 0.672974430
0.358572000 0.599940250 0.546057740
0.334611740 0.221881850 0.584256520
0.603783950 0.299880490 0.443537960
0.287423160 0.517147590 0.682496050
0.505618650 0.599031970 0.443128690
0.339658850 0.108807260 0.679211100
0.217689760 0.214155790 0.493151010
0.660654990 0.229209340 0.326573360
0.701151690 0.311788210 0.555019320
0.139555240 0.524934060 0.675084510
0.345287990 0.565948720 0.809091840
0.328092340 0.860319600 0.410936190
0.510963490 0.682016700 0.307953540
0.601759200 0.668848050 0.528400660
0.311616640 0.839905140 0.488606570
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)
0.47176156 0.21992816 0.49227070
0.56358610 0.45441993 0.39230778
0.32829880 0.35435485 0.67297443
0.35857200 0.59994025 0.54605774
0.33461174 0.22188185 0.58425652
0.60378395 0.29988049 0.44353796
0.28742316 0.51714759 0.68249605
0.50561865 0.59903197 0.44312869
0.33965885 0.10880726 0.67921110
0.21768976 0.21415579 0.49315101
0.66065499 0.22920934 0.32657336
0.70115169 0.31178821 0.55501932
0.13955524 0.52493406 0.67508451
0.34528799 0.56594872 0.80909184
0.32809234 0.86031960 0.41093619
0.51096349 0.68201670 0.30795354
0.60175920 0.66884805 0.52840066
0.31161664 0.83990514 0.48860657
position of ions in cartesian coordinates (Angst):
4.71761560 2.19928160 4.92270700
5.63586100 4.54419930 3.92307780
3.28298800 3.54354850 6.72974430
3.58572000 5.99940250 5.46057740
3.34611740 2.21881850 5.84256520
6.03783950 2.99880490 4.43537960
2.87423160 5.17147590 6.82496050
5.05618650 5.99031970 4.43128690
3.39658850 1.08807260 6.79211100
2.17689760 2.14155790 4.93151010
6.60654990 2.29209340 3.26573360
7.01151690 3.11788210 5.55019320
1.39555240 5.24934060 6.75084510
3.45287990 5.65948720 8.09091840
3.28092340 8.60319600 4.10936190
5.10963490 6.82016700 3.07953540
6.01759200 6.68848050 5.28400660
3.11616640 8.39905140 4.88606570
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4065 (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) : 0.3669433E+03 (-0.1423765E+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 = 1002.73271642
-Hartree energ DENC = -2804.94121759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52596371
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01011680
eigenvalues EBANDS = -263.10913745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.94325988 eV
energy without entropy = 366.93314308 energy(sigma->0) = 366.93988762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3648953E+03 (-0.3525719E+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 = 1002.73271642
-Hartree energ DENC = -2804.94121759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52596371
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00358596
eigenvalues EBANDS = -627.99789477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.04797172 eV
energy without entropy = 2.04438576 energy(sigma->0) = 2.04677640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9765718E+02 (-0.9729510E+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 = 1002.73271642
-Hartree energ DENC = -2804.94121759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52596371
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01257858
eigenvalues EBANDS = -725.66406600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60920689 eV
energy without entropy = -95.62178547 energy(sigma->0) = -95.61339975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4474196E+01 (-0.4459193E+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 = 1002.73271642
-Hartree energ DENC = -2804.94121759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52596371
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01167917
eigenvalues EBANDS = -730.13736228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08340257 eV
energy without entropy = -100.09508174 energy(sigma->0) = -100.08729563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9404566E-01 (-0.9399586E-01)
number of electron 50.0000061 magnetization
augmentation part 2.6724825 magnetization
Broyden mixing:
rms(total) = 0.22023E+01 rms(broyden)= 0.22014E+01
rms(prec ) = 0.27132E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2804.94121759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52596371
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01167162
eigenvalues EBANDS = -730.23140039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17744824 eV
energy without entropy = -100.18911986 energy(sigma->0) = -100.18133878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8481784E+01 (-0.3081562E+01)
number of electron 50.0000056 magnetization
augmentation part 2.0882873 magnetization
Broyden mixing:
rms(total) = 0.11488E+01 rms(broyden)= 0.11484E+01
rms(prec ) = 0.12808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2905.25437218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.24329640
PAW double counting = 3054.29379696 -2992.60779358
entropy T*S EENTRO = 0.01175976
eigenvalues EBANDS = -626.75021923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69566425 eV
energy without entropy = -91.70742402 energy(sigma->0) = -91.69958417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8036946E+00 (-0.1640388E+00)
number of electron 50.0000055 magnetization
augmentation part 2.0089647 magnetization
Broyden mixing:
rms(total) = 0.48158E+00 rms(broyden)= 0.48152E+00
rms(prec ) = 0.58820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1081 1.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2928.34153512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.17548127
PAW double counting = 4569.96506862 -4508.34483095
entropy T*S EENTRO = 0.01262511
eigenvalues EBANDS = -604.72664621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89196967 eV
energy without entropy = -90.90459478 energy(sigma->0) = -90.89617804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3775067E+00 (-0.6382550E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0333837 magnetization
Broyden mixing:
rms(total) = 0.16587E+00 rms(broyden)= 0.16585E+00
rms(prec ) = 0.22737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
2.1541 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2943.60607660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.45293346
PAW double counting = 5278.62535124 -5216.99365150
entropy T*S EENTRO = 0.01297243
eigenvalues EBANDS = -590.37385958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51446293 eV
energy without entropy = -90.52743536 energy(sigma->0) = -90.51878708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8604497E-01 (-0.1407681E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0281651 magnetization
Broyden mixing:
rms(total) = 0.47279E-01 rms(broyden)= 0.47256E-01
rms(prec ) = 0.89915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
2.3129 1.0371 1.0371 1.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2959.60492575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45409059
PAW double counting = 5536.70090367 -5475.13106291
entropy T*S EENTRO = 0.01259438
eigenvalues EBANDS = -575.22788555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42841796 eV
energy without entropy = -90.44101234 energy(sigma->0) = -90.43261608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9542034E-02 (-0.2069290E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0240985 magnetization
Broyden mixing:
rms(total) = 0.27992E-01 rms(broyden)= 0.27986E-01
rms(prec ) = 0.59658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5718
2.3448 2.3448 0.9532 1.1082 1.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2965.87182234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70977043
PAW double counting = 5551.16488324 -5489.59757881
entropy T*S EENTRO = 0.01280419
eigenvalues EBANDS = -569.20480025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41887592 eV
energy without entropy = -90.43168011 energy(sigma->0) = -90.42314399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2152760E-02 (-0.1430204E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0288847 magnetization
Broyden mixing:
rms(total) = 0.18533E-01 rms(broyden)= 0.18523E-01
rms(prec ) = 0.36650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
2.4917 2.2139 1.0521 1.0521 1.0433 1.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2970.33983414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78009588
PAW double counting = 5495.93536859 -5434.33961214
entropy T*S EENTRO = 0.01333977
eigenvalues EBANDS = -564.83825425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42102868 eV
energy without entropy = -90.43436845 energy(sigma->0) = -90.42547527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1890134E-02 (-0.4746340E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0240621 magnetization
Broyden mixing:
rms(total) = 0.10547E-01 rms(broyden)= 0.10540E-01
rms(prec ) = 0.25175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
2.6673 2.6673 1.2889 1.2889 0.9631 1.0226 1.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2972.48530003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85592346
PAW double counting = 5509.22490455 -5447.63281536
entropy T*S EENTRO = 0.01296813
eigenvalues EBANDS = -562.76646719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42291882 eV
energy without entropy = -90.43588695 energy(sigma->0) = -90.42724153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4411889E-02 (-0.4051589E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0280405 magnetization
Broyden mixing:
rms(total) = 0.10825E-01 rms(broyden)= 0.10820E-01
rms(prec ) = 0.17260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
3.5486 2.4962 2.1093 0.9225 1.0981 1.0981 0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2974.07339732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83953282
PAW double counting = 5483.93934243 -5422.32669570
entropy T*S EENTRO = 0.01284968
eigenvalues EBANDS = -561.18683022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42733071 eV
energy without entropy = -90.44018038 energy(sigma->0) = -90.43161393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2368620E-02 (-0.1327207E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0254440 magnetization
Broyden mixing:
rms(total) = 0.44946E-02 rms(broyden)= 0.44917E-02
rms(prec ) = 0.85786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
4.5040 2.6062 2.1096 1.1036 1.1036 0.9228 1.0643 1.0622 1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2975.58892054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88643761
PAW double counting = 5496.65977545 -5435.05265944
entropy T*S EENTRO = 0.01295505
eigenvalues EBANDS = -559.71515507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42969933 eV
energy without entropy = -90.44265438 energy(sigma->0) = -90.43401768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3011807E-02 (-0.1070420E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0248701 magnetization
Broyden mixing:
rms(total) = 0.51960E-02 rms(broyden)= 0.51929E-02
rms(prec ) = 0.73022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
5.2949 2.6532 2.3281 1.4282 1.0624 0.9428 1.0312 1.0312 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2975.95295139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88044902
PAW double counting = 5496.80898715 -5435.20225114
entropy T*S EENTRO = 0.01312237
eigenvalues EBANDS = -559.34793476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43271113 eV
energy without entropy = -90.44583351 energy(sigma->0) = -90.43708526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1515025E-02 (-0.3030354E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0257251 magnetization
Broyden mixing:
rms(total) = 0.24393E-02 rms(broyden)= 0.24383E-02
rms(prec ) = 0.36812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8017
5.9869 2.5702 2.5702 1.7241 1.0454 1.0454 0.8929 1.0463 1.0463 0.9453
0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2975.97787015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87528997
PAW double counting = 5496.05382953 -5434.44582164
entropy T*S EENTRO = 0.01303311
eigenvalues EBANDS = -559.32055460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43422616 eV
energy without entropy = -90.44725927 energy(sigma->0) = -90.43857053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6998496E-03 (-0.1601496E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0257779 magnetization
Broyden mixing:
rms(total) = 0.13585E-02 rms(broyden)= 0.13571E-02
rms(prec ) = 0.22183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8378
6.6019 2.8862 2.4300 1.9577 1.1447 0.9205 1.1045 1.1045 0.9832 0.9832
0.9686 0.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2975.98573586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87313169
PAW double counting = 5496.32783226 -5434.72001898
entropy T*S EENTRO = 0.01299375
eigenvalues EBANDS = -559.31099647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43492601 eV
energy without entropy = -90.44791976 energy(sigma->0) = -90.43925726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.5494732E-03 (-0.5734933E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0258235 magnetization
Broyden mixing:
rms(total) = 0.13880E-02 rms(broyden)= 0.13875E-02
rms(prec ) = 0.19214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9105
7.1957 3.4548 2.5142 2.2784 1.5070 1.0223 1.0223 1.0574 1.0574 0.9170
0.9170 0.9467 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2975.93829128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86899511
PAW double counting = 5495.38181291 -5433.77361341
entropy T*S EENTRO = 0.01299545
eigenvalues EBANDS = -559.35524188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43547548 eV
energy without entropy = -90.44847093 energy(sigma->0) = -90.43980730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2655629E-03 (-0.3911012E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0258095 magnetization
Broyden mixing:
rms(total) = 0.50190E-03 rms(broyden)= 0.50108E-03
rms(prec ) = 0.70341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9155
7.3651 3.7810 2.4267 2.4267 1.5872 1.0224 1.0224 1.1274 1.1274 0.9590
0.9590 1.1458 0.8813 0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2975.93033684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86830005
PAW double counting = 5495.61993143 -5434.01197162
entropy T*S EENTRO = 0.01303278
eigenvalues EBANDS = -559.36256446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43574104 eV
energy without entropy = -90.44877383 energy(sigma->0) = -90.44008531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8657631E-04 (-0.1391265E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0257597 magnetization
Broyden mixing:
rms(total) = 0.33071E-03 rms(broyden)= 0.33032E-03
rms(prec ) = 0.45946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9390
7.6020 4.3051 2.6793 2.3747 1.8961 1.0224 1.0224 1.2402 0.9585 0.9585
1.0848 1.0848 0.8971 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2975.93067229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86864058
PAW double counting = 5495.85603035 -5434.24817532
entropy T*S EENTRO = 0.01302996
eigenvalues EBANDS = -559.36254851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43582762 eV
energy without entropy = -90.44885758 energy(sigma->0) = -90.44017094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3310015E-04 (-0.4797215E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0257042 magnetization
Broyden mixing:
rms(total) = 0.26858E-03 rms(broyden)= 0.26848E-03
rms(prec ) = 0.35450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9286
7.7772 4.5443 2.7102 2.3624 1.9839 1.4017 1.0342 1.0342 1.1370 1.1370
1.0304 1.0304 0.9522 0.9522 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2975.93711546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86931604
PAW double counting = 5496.02374512 -5434.41599349
entropy T*S EENTRO = 0.01302688
eigenvalues EBANDS = -559.35670743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43586072 eV
energy without entropy = -90.44888760 energy(sigma->0) = -90.44020301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1176577E-04 (-0.2029120E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0256865 magnetization
Broyden mixing:
rms(total) = 0.10163E-03 rms(broyden)= 0.10148E-03
rms(prec ) = 0.14221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9546
7.9206 4.8830 2.7703 2.7103 1.9622 1.8591 1.0472 1.0472 1.1586 1.1586
1.0508 1.0508 0.9538 0.9538 0.9289 0.9289 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2975.93265271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86913247
PAW double counting = 5495.89005751 -5434.28225121
entropy T*S EENTRO = 0.01302370
eigenvalues EBANDS = -559.36104986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43587249 eV
energy without entropy = -90.44889619 energy(sigma->0) = -90.44021372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.6877416E-05 (-0.1379336E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0256865 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.73271642
-Hartree energ DENC = -2975.92700190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86881752
PAW double counting = 5495.69649993 -5434.08862336
entropy T*S EENTRO = 0.01302507
eigenvalues EBANDS = -559.36646425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43587936 eV
energy without entropy = -90.44890444 energy(sigma->0) = -90.44022105
--------------------------------------------------------------------------------------------------------
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 -79.7049 2 -79.7657 3 -79.7652 4 -79.2434 5 -93.0029
6 -93.1574 7 -93.4939 8 -93.4075 9 -39.5685 10 -39.6095
11 -39.7398 12 -39.7185 13 -40.0905 14 -40.0859 15 -39.8414
16 -39.4000 17 -39.6012 18 -39.8795
E-fermi : -5.5659 XC(G=0): -2.6215 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2447 2.00000
2 -23.8148 2.00000
3 -23.4804 2.00000
4 -22.6048 2.00000
5 -14.1613 2.00000
6 -13.1102 2.00000
7 -12.6888 2.00000
8 -10.8040 2.00000
9 -10.3346 2.00000
10 -9.5892 2.00000
11 -9.3211 2.00000
12 -9.2087 2.00000
13 -8.9679 2.00000
14 -8.7073 2.00000
15 -8.5468 2.00000
16 -8.4395 2.00000
17 -7.9770 2.00000
18 -7.5712 2.00000
19 -7.5554 2.00000
20 -7.0355 2.00000
21 -6.8604 2.00000
22 -6.5873 2.00000
23 -6.2914 2.00000
24 -6.0369 2.00432
25 -5.7297 1.98971
26 -0.2081 0.00000
27 0.1452 0.00000
28 0.4268 0.00000
29 0.5764 0.00000
30 0.6642 0.00000
31 1.1368 0.00000
32 1.3453 0.00000
33 1.4266 0.00000
34 1.5103 0.00000
35 1.7575 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2451 2.00000
2 -23.8153 2.00000
3 -23.4809 2.00000
4 -22.6053 2.00000
5 -14.1615 2.00000
6 -13.1104 2.00000
7 -12.6892 2.00000
8 -10.8046 2.00000
9 -10.3326 2.00000
10 -9.5919 2.00000
11 -9.3218 2.00000
12 -9.2089 2.00000
13 -8.9683 2.00000
14 -8.7073 2.00000
15 -8.5467 2.00000
16 -8.4406 2.00000
17 -7.9778 2.00000
18 -7.5722 2.00000
19 -7.5562 2.00000
20 -7.0372 2.00000
21 -6.8619 2.00000
22 -6.5884 2.00000
23 -6.2865 2.00000
24 -6.0399 2.00406
25 -5.7344 2.00030
26 -0.2092 0.00000
27 0.2835 0.00000
28 0.4702 0.00000
29 0.5887 0.00000
30 0.6778 0.00000
31 0.8964 0.00000
32 1.2215 0.00000
33 1.4222 0.00000
34 1.5845 0.00000
35 1.7167 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2452 2.00000
2 -23.8152 2.00000
3 -23.4809 2.00000
4 -22.6053 2.00000
5 -14.1610 2.00000
6 -13.1105 2.00000
7 -12.6910 2.00000
8 -10.8032 2.00000
9 -10.3233 2.00000
10 -9.5803 2.00000
11 -9.3090 2.00000
12 -9.2435 2.00000
13 -9.0317 2.00000
14 -8.7185 2.00000
15 -8.4629 2.00000
16 -8.4265 2.00000
17 -7.9999 2.00000
18 -7.5715 2.00000
19 -7.5371 2.00000
20 -7.0396 2.00000
21 -6.8632 2.00000
22 -6.6088 2.00000
23 -6.2889 2.00000
24 -6.0400 2.00405
25 -5.7286 1.98702
26 -0.1493 0.00000
27 0.2051 0.00000
28 0.4400 0.00000
29 0.5410 0.00000
30 0.9125 0.00000
31 1.0639 0.00000
32 1.2305 0.00000
33 1.3315 0.00000
34 1.4620 0.00000
35 1.5992 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2452 2.00000
2 -23.8153 2.00000
3 -23.4808 2.00000
4 -22.6053 2.00000
5 -14.1615 2.00000
6 -13.1104 2.00000
7 -12.6891 2.00000
8 -10.8045 2.00000
9 -10.3346 2.00000
10 -9.5897 2.00000
11 -9.3216 2.00000
12 -9.2091 2.00000
13 -8.9689 2.00000
14 -8.7077 2.00000
15 -8.5471 2.00000
16 -8.4392 2.00000
17 -7.9787 2.00000
18 -7.5723 2.00000
19 -7.5559 2.00000
20 -7.0364 2.00000
21 -6.8594 2.00000
22 -6.5883 2.00000
23 -6.2920 2.00000
24 -6.0377 2.00424
25 -5.7328 1.99678
26 -0.2153 0.00000
27 0.3437 0.00000
28 0.4611 0.00000
29 0.4882 0.00000
30 0.7215 0.00000
31 0.7798 0.00000
32 1.3197 0.00000
33 1.4670 0.00000
34 1.5660 0.00000
35 1.7073 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2452 2.00000
2 -23.8152 2.00000
3 -23.4809 2.00000
4 -22.6053 2.00000
5 -14.1609 2.00000
6 -13.1105 2.00000
7 -12.6911 2.00000
8 -10.8032 2.00000
9 -10.3210 2.00000
10 -9.5825 2.00000
11 -9.3093 2.00000
12 -9.2430 2.00000
13 -9.0318 2.00000
14 -8.7178 2.00000
15 -8.4624 2.00000
16 -8.4272 2.00000
17 -8.0000 2.00000
18 -7.5716 2.00000
19 -7.5373 2.00000
20 -7.0401 2.00000
21 -6.8639 2.00000
22 -6.6089 2.00000
23 -6.2833 2.00000
24 -6.0425 2.00384
25 -5.7326 1.99639
26 -0.1488 0.00000
27 0.3101 0.00000
28 0.5447 0.00000
29 0.5888 0.00000
30 0.8676 0.00000
31 0.9432 0.00000
32 1.1470 0.00000
33 1.3585 0.00000
34 1.4111 0.00000
35 1.4935 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2451 2.00000
2 -23.8152 2.00000
3 -23.4809 2.00000
4 -22.6053 2.00000
5 -14.1610 2.00000
6 -13.1104 2.00000
7 -12.6910 2.00000
8 -10.8032 2.00000
9 -10.3230 2.00000
10 -9.5804 2.00000
11 -9.3090 2.00000
12 -9.2433 2.00000
13 -9.0325 2.00000
14 -8.7182 2.00000
15 -8.4624 2.00000
16 -8.4263 2.00000
17 -8.0011 2.00000
18 -7.5718 2.00000
19 -7.5370 2.00000
20 -7.0394 2.00000
21 -6.8615 2.00000
22 -6.6085 2.00000
23 -6.2886 2.00000
24 -6.0402 2.00403
25 -5.7308 1.99217
26 -0.1798 0.00000
27 0.3496 0.00000
28 0.5011 0.00000
29 0.5980 0.00000
30 0.8451 0.00000
31 1.0298 0.00000
32 1.1205 0.00000
33 1.2943 0.00000
34 1.3413 0.00000
35 1.5811 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2451 2.00000
2 -23.8153 2.00000
3 -23.4808 2.00000
4 -22.6053 2.00000
5 -14.1615 2.00000
6 -13.1104 2.00000
7 -12.6893 2.00000
8 -10.8046 2.00000
9 -10.3323 2.00000
10 -9.5918 2.00000
11 -9.3218 2.00000
12 -9.2088 2.00000
13 -8.9688 2.00000
14 -8.7072 2.00000
15 -8.5467 2.00000
16 -8.4396 2.00000
17 -7.9788 2.00000
18 -7.5724 2.00000
19 -7.5561 2.00000
20 -7.0371 2.00000
21 -6.8602 2.00000
22 -6.5882 2.00000
23 -6.2866 2.00000
24 -6.0400 2.00405
25 -5.7367 2.00539
26 -0.2294 0.00000
27 0.3520 0.00000
28 0.5110 0.00000
29 0.6005 0.00000
30 0.7865 0.00000
31 0.9450 0.00000
32 1.1189 0.00000
33 1.3251 0.00000
34 1.5390 0.00000
35 1.6893 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2447 2.00000
2 -23.8149 2.00000
3 -23.4805 2.00000
4 -22.6049 2.00000
5 -14.1609 2.00000
6 -13.1103 2.00000
7 -12.6909 2.00000
8 -10.8028 2.00000
9 -10.3206 2.00000
10 -9.5823 2.00000
11 -9.3088 2.00000
12 -9.2426 2.00000
13 -9.0321 2.00000
14 -8.7171 2.00000
15 -8.4616 2.00000
16 -8.4265 2.00000
17 -8.0009 2.00000
18 -7.5714 2.00000
19 -7.5365 2.00000
20 -7.0396 2.00000
21 -6.8618 2.00000
22 -6.6080 2.00000
23 -6.2828 2.00000
24 -6.0419 2.00389
25 -5.7341 1.99971
26 -0.1841 0.00000
27 0.4150 0.00000
28 0.5657 0.00000
29 0.5854 0.00000
30 0.9386 0.00000
31 1.1056 0.00000
32 1.1461 0.00000
33 1.2397 0.00000
34 1.3647 0.00000
35 1.5349 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
13.682 -16.765 -0.041 -0.019 -0.003 0.052 0.023 0.004
-16.765 20.571 0.052 0.024 0.004 -0.066 -0.030 -0.005
-0.041 0.052 -10.248 0.014 -0.037 12.659 -0.018 0.050
-0.019 0.024 0.014 -10.255 0.065 -0.018 12.668 -0.087
-0.003 0.004 -0.037 0.065 -10.348 0.050 -0.087 12.792
0.052 -0.066 12.659 -0.018 0.050 -15.555 0.025 -0.067
0.023 -0.030 -0.018 12.668 -0.087 0.025 -15.568 0.118
0.004 -0.005 0.050 -0.087 12.792 -0.067 0.118 -15.735
total augmentation occupancy for first ion, spin component: 1
3.028 0.582 0.147 0.061 0.014 0.059 0.025 0.005
0.582 0.142 0.132 0.060 0.007 0.027 0.012 0.002
0.147 0.132 2.269 -0.028 0.077 0.278 -0.018 0.050
0.061 0.060 -0.028 2.308 -0.129 -0.018 0.294 -0.089
0.014 0.007 0.077 -0.129 2.476 0.050 -0.089 0.416
0.059 0.027 0.278 -0.018 0.050 0.038 -0.005 0.014
0.025 0.012 -0.018 0.294 -0.089 -0.005 0.044 -0.025
0.005 0.002 0.050 -0.089 0.416 0.014 -0.025 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 45.25676 1192.32681 -234.85294 -92.26523 -34.98065 -716.09996
Hartree 760.66023 1652.26983 563.00126 -59.86444 -40.02458 -469.61425
E(xc) -203.52223 -202.93618 -203.52811 -0.13265 -0.21645 -0.73707
Local -1385.74792 -3404.75231 -913.57860 148.51124 75.03969 1163.30466
n-local 15.06377 14.31562 15.56260 0.68009 2.93333 1.12515
augment 7.44834 6.90321 7.55852 0.16627 -0.22171 0.84154
Kinetic 746.70275 731.08165 748.46835 2.69750 1.11987 26.80119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6052508 -3.2583059 -9.8358692 -0.2072315 3.6494918 5.6212646
in kB -10.5827830 -5.2203838 -15.7588067 -0.3320215 5.8471330 9.0062627
external PRESSURE = -10.5206578 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
-----------------------------------------------------------------------------------------------
-.304E+02 0.184E+03 0.583E+02 0.291E+02 -.200E+03 -.658E+02 0.732E+00 0.165E+02 0.774E+01 0.194E-03 -.185E-03 -.654E-04
-.111E+03 -.407E+02 0.163E+03 0.116E+03 0.404E+02 -.184E+03 -.514E+01 -.420E+00 0.210E+02 0.158E-03 0.245E-03 -.184E-04
0.639E+02 0.420E+02 -.180E+03 -.579E+02 -.427E+02 0.198E+03 -.634E+01 0.286E+01 -.169E+02 -.940E-04 0.120E-04 0.222E-03
0.837E+02 -.151E+03 0.143E+02 -.936E+02 0.166E+03 -.205E+02 0.108E+02 -.155E+02 0.605E+01 0.741E-04 0.338E-03 0.804E-04
0.111E+03 0.146E+03 -.143E+02 -.114E+03 -.148E+03 0.157E+02 0.318E+01 0.223E+00 -.211E+01 -.126E-03 -.775E-04 0.124E-03
-.168E+03 0.704E+02 0.380E+02 0.171E+03 -.724E+02 -.374E+02 -.272E+01 0.278E+01 -.960E+00 0.246E-03 -.314E-03 0.662E-04
0.102E+03 -.862E+02 -.122E+03 -.104E+03 0.864E+02 0.125E+03 0.355E+01 -.430E+00 -.566E+01 0.836E-04 0.183E-03 -.978E-04
-.425E+02 -.138E+03 0.529E+02 0.508E+02 0.142E+03 -.531E+02 -.961E+01 -.255E+01 0.522E+00 -.259E-03 0.443E-03 0.272E-03
0.791E+01 0.410E+02 -.325E+02 -.778E+01 -.437E+02 0.346E+02 -.112E+00 0.246E+01 -.211E+01 -.220E-04 -.478E-04 0.136E-04
0.457E+02 0.169E+02 0.256E+02 -.482E+02 -.171E+02 -.276E+02 0.251E+01 0.176E+00 0.195E+01 -.344E-04 -.166E-04 0.163E-04
-.301E+02 0.264E+02 0.381E+02 0.314E+02 -.280E+02 -.408E+02 -.124E+01 0.156E+01 0.257E+01 0.339E-04 -.456E-04 -.301E-04
-.453E+02 0.597E+01 -.287E+02 0.474E+02 -.572E+01 0.311E+02 -.209E+01 -.250E+00 -.238E+01 0.458E-04 -.395E-07 0.217E-04
0.502E+02 -.108E+02 -.105E+02 -.535E+02 0.111E+02 0.103E+02 0.323E+01 -.119E+00 0.167E+00 -.290E-04 0.380E-05 0.290E-04
-.600E+01 -.215E+02 -.478E+02 0.733E+01 0.227E+02 0.508E+02 -.132E+01 -.105E+01 -.282E+01 0.135E-04 0.339E-04 0.334E-04
0.593E+01 -.140E+02 0.289E+02 -.550E+01 0.147E+02 -.311E+02 -.827E+00 -.102E+01 0.397E+01 0.400E-04 0.408E-05 0.127E-04
-.666E+01 -.295E+02 0.394E+02 0.608E+01 0.302E+02 -.405E+02 -.264E+00 -.137E+01 0.226E+01 0.248E-04 0.551E-04 -.158E-04
-.383E+02 -.326E+02 -.191E+02 0.409E+02 0.343E+02 0.215E+02 -.214E+01 -.163E+01 -.189E+01 -.258E-04 0.299E-04 0.953E-06
0.155E+02 -.108E+02 -.121E+02 -.160E+02 0.102E+02 0.143E+02 0.856E+00 0.110E+01 -.398E+01 0.370E-04 -.843E-05 0.338E-04
-----------------------------------------------------------------------------------------------
0.690E+01 -.330E+01 -.748E+01 -.462E-13 -.126E-12 0.231E-13 -.692E+01 0.328E+01 0.747E+01 0.361E-03 0.653E-03 0.698E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71762 2.19928 4.92271 -0.518469 -0.308145 0.191610
5.63586 4.54420 3.92308 -0.236579 -0.656429 0.469185
3.28299 3.54355 6.72974 -0.302501 2.144172 0.930232
3.58572 5.99940 5.46058 0.963084 -1.199244 -0.161719
3.34612 2.21882 5.84257 0.217790 -1.113408 -0.704149
6.03784 2.99880 4.43538 0.132457 0.739541 -0.358930
2.87423 5.17148 6.82496 1.444017 -0.268477 -2.182386
5.05619 5.99032 4.43129 -1.294849 0.960233 0.309367
3.39659 1.08807 6.79211 0.018676 -0.214920 -0.004611
2.17690 2.14156 4.93151 -0.057534 -0.031560 -0.093579
6.60655 2.29209 3.26573 0.038770 -0.002278 -0.047457
7.01152 3.11788 5.55019 0.068549 0.005825 0.075603
1.39555 5.24934 6.75085 -0.005407 0.233544 -0.062631
3.45288 5.65949 8.09092 0.016543 0.181914 0.090219
3.28092 8.60320 4.10936 -0.401804 -0.337658 1.760906
5.10963 6.82017 3.07954 -0.834065 -0.674933 1.162742
6.01759 6.68848 5.28401 0.382212 0.032165 0.443982
3.11617 8.39905 4.88607 0.369112 0.509657 -1.818383
-----------------------------------------------------------------------------------
total drift: -0.021756 -0.016004 -0.016181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4358793635 eV
energy without entropy= -90.4489044370 energy(sigma->0) = -90.44022105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.983 0.005 4.223
2 1.240 2.954 0.005 4.199
3 1.236 2.981 0.005 4.223
4 1.239 2.876 0.004 4.119
5 0.676 0.980 0.328 1.983
6 0.674 0.958 0.304 1.935
7 0.672 0.900 0.252 1.824
8 0.664 0.885 0.253 1.802
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.146 0.001 0.000 0.147
16 0.140 0.000 0.000 0.141
17 0.155 0.001 0.000 0.156
18 0.144 0.001 0.000 0.145
--------------------------------------------------
tot 9.14 15.52 1.15 25.82
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): 163.052
User time (sec): 162.232
System time (sec): 0.820
Elapsed time (sec): 163.253
Maximum memory used (kb): 884880.
Average memory used (kb): N/A
Minor page faults: 163856
Major page faults: 0
Voluntary context switches: 3302