./iterations/neb0_image06_iter100_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 01:08:33
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 0.470 0.224 0.491- 5 1.64 6 1.65
2 0.550 0.472 0.409- 6 1.62 8 1.64
3 0.325 0.353 0.679- 7 1.65 5 1.65
4 0.361 0.583 0.541- 7 1.65 8 1.70
5 0.331 0.223 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.596 0.321 0.446- 11 1.48 12 1.49 2 1.62 1 1.65
7 0.295 0.515 0.675- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.496 0.622 0.446- 17 1.49 16 1.50 2 1.64 4 1.70
9 0.327 0.099 0.661- 5 1.49
10 0.215 0.230 0.484- 5 1.49
11 0.654 0.268 0.321- 6 1.48
12 0.693 0.327 0.560- 6 1.49
13 0.148 0.540 0.669- 7 1.49
14 0.357 0.573 0.798- 7 1.49
15 0.369 0.797 0.442-
16 0.502 0.679 0.307- 8 1.50
17 0.594 0.696 0.532- 8 1.49
18 0.330 0.751 0.491-
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)
0.470206740 0.223608380 0.490979140
0.549800440 0.472008580 0.408718380
0.324913840 0.353038960 0.679106370
0.360865620 0.583214770 0.541243840
0.330612450 0.222920910 0.577780080
0.595919780 0.320840320 0.446485130
0.294792020 0.514770770 0.675452770
0.496100040 0.621805020 0.446302100
0.327246450 0.099423430 0.660694970
0.214802860 0.229905430 0.484078890
0.653555470 0.267579110 0.321058850
0.692731960 0.326666200 0.559644530
0.147708870 0.540334210 0.669089770
0.356663720 0.573262770 0.797772320
0.368529310 0.797416180 0.442341920
0.502004370 0.678691250 0.307291860
0.593993480 0.695921470 0.531564230
0.329638680 0.751110210 0.491452830
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)
0.47020674 0.22360838 0.49097914
0.54980044 0.47200858 0.40871838
0.32491384 0.35303896 0.67910637
0.36086562 0.58321477 0.54124384
0.33061245 0.22292091 0.57778008
0.59591978 0.32084032 0.44648513
0.29479202 0.51477077 0.67545277
0.49610004 0.62180502 0.44630210
0.32724645 0.09942343 0.66069497
0.21480286 0.22990543 0.48407889
0.65355547 0.26757911 0.32105885
0.69273196 0.32666620 0.55964453
0.14770887 0.54033421 0.66908977
0.35666372 0.57326277 0.79777232
0.36852931 0.79741618 0.44234192
0.50200437 0.67869125 0.30729186
0.59399348 0.69592147 0.53156423
0.32963868 0.75111021 0.49145283
position of ions in cartesian coordinates (Angst):
4.70206740 2.23608380 4.90979140
5.49800440 4.72008580 4.08718380
3.24913840 3.53038960 6.79106370
3.60865620 5.83214770 5.41243840
3.30612450 2.22920910 5.77780080
5.95919780 3.20840320 4.46485130
2.94792020 5.14770770 6.75452770
4.96100040 6.21805020 4.46302100
3.27246450 0.99423430 6.60694970
2.14802860 2.29905430 4.84078890
6.53555470 2.67579110 3.21058850
6.92731960 3.26666200 5.59644530
1.47708870 5.40334210 6.69089770
3.56663720 5.73262770 7.97772320
3.68529310 7.97416180 4.42341920
5.02004370 6.78691250 3.07291860
5.93993480 6.95921470 5.31564230
3.29638680 7.51110210 4.91452830
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3752465E+03 (-0.1430819E+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 = 1141.71219735
-Hartree energ DENC = -2932.25529484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56664697
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00099818
eigenvalues EBANDS = -267.50082247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.24654681 eV
energy without entropy = 375.24754499 energy(sigma->0) = 375.24687954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3716084E+03 (-0.3595188E+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 = 1141.71219735
-Hartree energ DENC = -2932.25529484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56664697
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00839984
eigenvalues EBANDS = -639.11866089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.63810643 eV
energy without entropy = 3.62970658 energy(sigma->0) = 3.63530648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9914909E+02 (-0.9882244E+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 = 1141.71219735
-Hartree energ DENC = -2932.25529484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56664697
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01588813
eigenvalues EBANDS = -738.27523512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51097953 eV
energy without entropy = -95.52686766 energy(sigma->0) = -95.51627557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4694109E+01 (-0.4682816E+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 = 1141.71219735
-Hartree energ DENC = -2932.25529484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56664697
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02026918
eigenvalues EBANDS = -742.97372523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20508858 eV
energy without entropy = -100.22535776 energy(sigma->0) = -100.21184497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9660139E-01 (-0.9656021E-01)
number of electron 50.0000146 magnetization
augmentation part 2.7004054 magnetization
Broyden mixing:
rms(total) = 0.22575E+01 rms(broyden)= 0.22566E+01
rms(prec ) = 0.27607E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -2932.25529484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56664697
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01988460
eigenvalues EBANDS = -743.06994204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30168997 eV
energy without entropy = -100.32157457 energy(sigma->0) = -100.30831817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8605515E+01 (-0.3087779E+01)
number of electron 50.0000124 magnetization
augmentation part 2.1335988 magnetization
Broyden mixing:
rms(total) = 0.11755E+01 rms(broyden)= 0.11751E+01
rms(prec ) = 0.13067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3034.76878987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.28060124
PAW double counting = 3140.17015686 -3078.55016697
entropy T*S EENTRO = 0.02410276
eigenvalues EBANDS = -637.19942758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69617501 eV
energy without entropy = -91.72027777 energy(sigma->0) = -91.70420926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8264449E+00 (-0.1711775E+00)
number of electron 50.0000122 magnetization
augmentation part 2.0435626 magnetization
Broyden mixing:
rms(total) = 0.48076E+00 rms(broyden)= 0.48070E+00
rms(prec ) = 0.58579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
1.1246 1.4174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3061.73755551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39511105
PAW double counting = 4822.91840204 -4761.41895726
entropy T*S EENTRO = 0.02379484
eigenvalues EBANDS = -611.39787382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86973011 eV
energy without entropy = -90.89352494 energy(sigma->0) = -90.87766172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3806181E+00 (-0.5298066E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0637929 magnetization
Broyden mixing:
rms(total) = 0.16580E+00 rms(broyden)= 0.16579E+00
rms(prec ) = 0.22752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.1889 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3077.53637247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64045274
PAW double counting = 5563.25862157 -5501.75976962
entropy T*S EENTRO = 0.02063799
eigenvalues EBANDS = -596.46003074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48911198 eV
energy without entropy = -90.50974997 energy(sigma->0) = -90.49599131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9070661E-01 (-0.1311136E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0658022 magnetization
Broyden mixing:
rms(total) = 0.42135E-01 rms(broyden)= 0.42115E-01
rms(prec ) = 0.87080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
2.4135 1.0945 1.0945 1.6343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3093.99715693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64819268
PAW double counting = 5862.94131006 -5801.49485325
entropy T*S EENTRO = 0.01845561
eigenvalues EBANDS = -580.86170207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39840537 eV
energy without entropy = -90.41686098 energy(sigma->0) = -90.40455724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9914915E-02 (-0.4563424E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0558746 magnetization
Broyden mixing:
rms(total) = 0.30758E-01 rms(broyden)= 0.30746E-01
rms(prec ) = 0.54788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
2.4710 2.4710 0.9493 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3103.79709860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03137028
PAW double counting = 5876.43893824 -5815.00492626
entropy T*S EENTRO = 0.01725403
eigenvalues EBANDS = -571.42137669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38849045 eV
energy without entropy = -90.40574448 energy(sigma->0) = -90.39424180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4526194E-02 (-0.1300926E-02)
number of electron 50.0000122 magnetization
augmentation part 2.0631594 magnetization
Broyden mixing:
rms(total) = 0.16291E-01 rms(broyden)= 0.16282E-01
rms(prec ) = 0.31581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
2.6688 2.2363 0.9478 1.3718 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3105.42780195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95002756
PAW double counting = 5789.15606566 -5727.67511093
entropy T*S EENTRO = 0.01690300
eigenvalues EBANDS = -569.76044852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39301665 eV
energy without entropy = -90.40991964 energy(sigma->0) = -90.39865098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1912052E-02 (-0.2363516E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0628046 magnetization
Broyden mixing:
rms(total) = 0.12102E-01 rms(broyden)= 0.12101E-01
rms(prec ) = 0.22431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
3.3196 2.6569 1.6159 0.9577 1.2126 1.1565 1.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3107.83782666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03724379
PAW double counting = 5809.34376352 -5747.86332702
entropy T*S EENTRO = 0.01627769
eigenvalues EBANDS = -567.43840857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39492870 eV
energy without entropy = -90.41120639 energy(sigma->0) = -90.40035459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 689
total energy-change (2. order) :-0.4570628E-02 (-0.3311930E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0592275 magnetization
Broyden mixing:
rms(total) = 0.65037E-02 rms(broyden)= 0.64962E-02
rms(prec ) = 0.11353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7223
3.7524 2.5565 2.1379 0.9318 1.1216 1.1216 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3110.01496466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06828197
PAW double counting = 5812.67740220 -5751.19494990
entropy T*S EENTRO = 0.01531765
eigenvalues EBANDS = -565.29793514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39949933 eV
energy without entropy = -90.41481698 energy(sigma->0) = -90.40460521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1818081E-02 (-0.5704097E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0599957 magnetization
Broyden mixing:
rms(total) = 0.48484E-02 rms(broyden)= 0.48479E-02
rms(prec ) = 0.81383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
4.2055 2.5052 2.5052 1.0937 1.0937 1.1809 1.1809 0.9798 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3110.50495752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07671892
PAW double counting = 5814.77965334 -5753.29447441
entropy T*S EENTRO = 0.01530515
eigenvalues EBANDS = -564.82091144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40131741 eV
energy without entropy = -90.41662256 energy(sigma->0) = -90.40641913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2940763E-02 (-0.6980832E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0595048 magnetization
Broyden mixing:
rms(total) = 0.41218E-02 rms(broyden)= 0.41198E-02
rms(prec ) = 0.59557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
5.6851 2.6704 2.3913 1.6498 1.0862 1.0862 0.9405 0.9405 1.0841 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3111.02664269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08991986
PAW double counting = 5820.10944735 -5758.62840517
entropy T*S EENTRO = 0.01540471
eigenvalues EBANDS = -564.31133078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40425817 eV
energy without entropy = -90.41966289 energy(sigma->0) = -90.40939308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1179386E-02 (-0.2074233E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0604656 magnetization
Broyden mixing:
rms(total) = 0.28189E-02 rms(broyden)= 0.28182E-02
rms(prec ) = 0.40028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8295
5.9305 2.6450 2.6450 1.6727 1.0459 1.0459 1.1043 1.1043 1.0393 1.0393
0.8523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3110.90424782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07322215
PAW double counting = 5813.06800468 -5751.58493205
entropy T*S EENTRO = 0.01534625
eigenvalues EBANDS = -564.42017931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40543756 eV
energy without entropy = -90.42078381 energy(sigma->0) = -90.41055297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) :-0.6110284E-03 (-0.1417280E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0605234 magnetization
Broyden mixing:
rms(total) = 0.13027E-02 rms(broyden)= 0.13008E-02
rms(prec ) = 0.21099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
6.2788 2.7056 2.4520 1.8279 1.0845 1.0845 1.1572 1.1572 1.2137 1.2137
0.9342 0.9342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3110.92917076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07319802
PAW double counting = 5814.60015988 -5753.11737972
entropy T*S EENTRO = 0.01518510
eigenvalues EBANDS = -564.39538967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40604859 eV
energy without entropy = -90.42123369 energy(sigma->0) = -90.41111029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.5699548E-03 (-0.8499043E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0603085 magnetization
Broyden mixing:
rms(total) = 0.96713E-03 rms(broyden)= 0.96648E-03
rms(prec ) = 0.13947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9480
7.3452 3.6442 2.5987 2.1737 1.4357 1.0362 1.0362 1.1119 1.1119 0.9003
0.9003 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3110.85865652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06888479
PAW double counting = 5814.39788886 -5752.91549993
entropy T*S EENTRO = 0.01516106
eigenvalues EBANDS = -564.46174534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40661854 eV
energy without entropy = -90.42177960 energy(sigma->0) = -90.41167223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1798604E-03 (-0.1468729E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0604035 magnetization
Broyden mixing:
rms(total) = 0.76773E-03 rms(broyden)= 0.76767E-03
rms(prec ) = 0.10082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9350
7.5250 3.8914 2.6322 2.2004 1.5413 1.0164 1.0164 1.1308 1.1308 1.1189
1.1189 0.9264 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3110.84098430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06715283
PAW double counting = 5814.31138554 -5752.82869728
entropy T*S EENTRO = 0.01515140
eigenvalues EBANDS = -564.47815513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40679840 eV
energy without entropy = -90.42194980 energy(sigma->0) = -90.41184887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.8653667E-04 (-0.2076393E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0605632 magnetization
Broyden mixing:
rms(total) = 0.65965E-03 rms(broyden)= 0.65916E-03
rms(prec ) = 0.84605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.6023 4.1162 2.5517 2.5517 1.7266 1.0975 1.0975 1.1325 1.1325 1.0273
1.0273 1.0337 1.0337 0.8996 0.8118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3110.82171732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06649676
PAW double counting = 5814.24970267 -5752.76684000
entropy T*S EENTRO = 0.01516261
eigenvalues EBANDS = -564.49703820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40688494 eV
energy without entropy = -90.42204755 energy(sigma->0) = -90.41193914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.4861720E-04 (-0.6143329E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0604815 magnetization
Broyden mixing:
rms(total) = 0.55792E-03 rms(broyden)= 0.55787E-03
rms(prec ) = 0.70882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
7.8206 4.4076 2.6618 2.6618 1.8733 1.5630 1.1175 1.1175 1.1218 1.1218
1.0167 1.0167 0.9171 0.9171 0.9045 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3110.82210788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06680273
PAW double counting = 5814.46654626 -5752.98391930
entropy T*S EENTRO = 0.01516236
eigenvalues EBANDS = -564.49676628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40693356 eV
energy without entropy = -90.42209592 energy(sigma->0) = -90.41198768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.1644544E-04 (-0.3487572E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0604307 magnetization
Broyden mixing:
rms(total) = 0.30539E-03 rms(broyden)= 0.30526E-03
rms(prec ) = 0.39194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
7.8848 4.8402 2.7811 2.7811 2.2478 1.8069 1.0130 1.0130 1.1411 1.1411
1.1439 1.1439 1.0764 1.0764 0.9089 0.9089 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3110.82506989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06711770
PAW double counting = 5814.60944846 -5753.12684740
entropy T*S EENTRO = 0.01516907
eigenvalues EBANDS = -564.49411649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40695000 eV
energy without entropy = -90.42211907 energy(sigma->0) = -90.41200636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.8186966E-05 (-0.5561736E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0604307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.71219735
-Hartree energ DENC = -3110.82731844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06722745
PAW double counting = 5814.51152637 -5753.02889898
entropy T*S EENTRO = 0.01516318
eigenvalues EBANDS = -564.49200632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40695819 eV
energy without entropy = -90.42212137 energy(sigma->0) = -90.41201258
--------------------------------------------------------------------------------------------------------
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 -79.6211 2 -79.4917 3 -79.6654 4 -79.6468 5 -93.1090
6 -92.9683 7 -93.1537 8 -93.3690 9 -39.6813 10 -39.6162
11 -39.5381 12 -39.5562 13 -39.6767 14 -39.6674 15 -40.7221
16 -39.7617 17 -39.7060 18 -41.1756
E-fermi : -5.6305 XC(G=0): -2.5660 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2591 2.00000
2 -23.7448 2.00000
3 -23.6661 2.00000
4 -23.1215 2.00000
5 -14.3156 2.00000
6 -13.1118 2.00000
7 -12.9745 2.00000
8 -11.2656 2.00000
9 -10.7484 2.00000
10 -9.9319 2.00000
11 -9.5698 2.00000
12 -9.2282 2.00000
13 -9.1234 2.00000
14 -8.8372 2.00000
15 -8.4748 2.00000
16 -8.4228 2.00000
17 -8.0450 2.00000
18 -7.5028 2.00000
19 -7.4351 2.00000
20 -7.0584 2.00000
21 -6.9431 2.00000
22 -6.4305 2.00000
23 -6.1730 2.00085
24 -6.0510 2.01132
25 -5.7953 1.99178
26 0.0053 0.00000
27 0.2513 0.00000
28 0.4585 0.00000
29 0.6504 0.00000
30 0.8261 0.00000
31 1.3160 0.00000
32 1.4074 0.00000
33 1.4642 0.00000
34 1.5876 0.00000
35 1.7075 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2594 2.00000
2 -23.7454 2.00000
3 -23.6666 2.00000
4 -23.1221 2.00000
5 -14.3158 2.00000
6 -13.1122 2.00000
7 -12.9748 2.00000
8 -11.2662 2.00000
9 -10.7486 2.00000
10 -9.9312 2.00000
11 -9.5711 2.00000
12 -9.2288 2.00000
13 -9.1247 2.00000
14 -8.8368 2.00000
15 -8.4759 2.00000
16 -8.4228 2.00000
17 -8.0455 2.00000
18 -7.5037 2.00000
19 -7.4361 2.00000
20 -7.0593 2.00000
21 -6.9442 2.00000
22 -6.4313 2.00000
23 -6.1737 2.00084
24 -6.0508 2.01136
25 -5.7988 1.99975
26 0.1642 0.00000
27 0.2696 0.00000
28 0.4304 0.00000
29 0.6805 0.00000
30 0.8012 0.00000
31 1.0027 0.00000
32 1.3635 0.00000
33 1.4074 0.00000
34 1.5698 0.00000
35 1.7458 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2595 2.00000
2 -23.7454 2.00000
3 -23.6666 2.00000
4 -23.1220 2.00000
5 -14.3141 2.00000
6 -13.1172 2.00000
7 -12.9747 2.00000
8 -11.2556 2.00000
9 -10.7448 2.00000
10 -9.9474 2.00000
11 -9.5752 2.00000
12 -9.2393 2.00000
13 -9.1240 2.00000
14 -8.8377 2.00000
15 -8.4722 2.00000
16 -8.3927 2.00000
17 -8.0578 2.00000
18 -7.4953 2.00000
19 -7.4290 2.00000
20 -7.0639 2.00000
21 -6.9411 2.00000
22 -6.4375 2.00000
23 -6.1875 2.00059
24 -6.0595 2.00973
25 -5.7889 1.97586
26 0.1114 0.00000
27 0.3236 0.00000
28 0.5009 0.00000
29 0.5813 0.00000
30 0.9442 0.00000
31 1.2346 0.00000
32 1.2902 0.00000
33 1.4166 0.00000
34 1.6329 0.00000
35 1.6650 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2595 2.00000
2 -23.7454 2.00000
3 -23.6665 2.00000
4 -23.1221 2.00000
5 -14.3158 2.00000
6 -13.1121 2.00000
7 -12.9747 2.00000
8 -11.2661 2.00000
9 -10.7487 2.00000
10 -9.9323 2.00000
11 -9.5702 2.00000
12 -9.2288 2.00000
13 -9.1247 2.00000
14 -8.8373 2.00000
15 -8.4740 2.00000
16 -8.4232 2.00000
17 -8.0462 2.00000
18 -7.5036 2.00000
19 -7.4360 2.00000
20 -7.0597 2.00000
21 -6.9420 2.00000
22 -6.4314 2.00000
23 -6.1756 2.00080
24 -6.0517 2.01119
25 -5.7968 1.99546
26 0.1481 0.00000
27 0.2453 0.00000
28 0.5084 0.00000
29 0.6195 0.00000
30 0.8226 0.00000
31 0.8621 0.00000
32 1.3568 0.00000
33 1.5462 0.00000
34 1.6860 0.00000
35 1.7115 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2594 2.00000
2 -23.7454 2.00000
3 -23.6665 2.00000
4 -23.1220 2.00000
5 -14.3142 2.00000
6 -13.1173 2.00000
7 -12.9747 2.00000
8 -11.2555 2.00000
9 -10.7443 2.00000
10 -9.9464 2.00000
11 -9.5760 2.00000
12 -9.2395 2.00000
13 -9.1248 2.00000
14 -8.8369 2.00000
15 -8.4727 2.00000
16 -8.3922 2.00000
17 -8.0579 2.00000
18 -7.4951 2.00000
19 -7.4295 2.00000
20 -7.0641 2.00000
21 -6.9415 2.00000
22 -6.4370 2.00000
23 -6.1876 2.00059
24 -6.0583 2.00994
25 -5.7916 1.98301
26 0.2812 0.00000
27 0.3373 0.00000
28 0.5694 0.00000
29 0.6047 0.00000
30 0.8764 0.00000
31 0.9414 0.00000
32 1.3320 0.00000
33 1.4127 0.00000
34 1.4710 0.00000
35 1.6346 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2594 2.00000
2 -23.7454 2.00000
3 -23.6665 2.00000
4 -23.1220 2.00000
5 -14.3142 2.00000
6 -13.1173 2.00000
7 -12.9746 2.00000
8 -11.2555 2.00000
9 -10.7446 2.00000
10 -9.9475 2.00000
11 -9.5751 2.00000
12 -9.2395 2.00000
13 -9.1249 2.00000
14 -8.8375 2.00000
15 -8.4709 2.00000
16 -8.3928 2.00000
17 -8.0585 2.00000
18 -7.4952 2.00000
19 -7.4290 2.00000
20 -7.0641 2.00000
21 -6.9392 2.00000
22 -6.4374 2.00000
23 -6.1888 2.00057
24 -6.0595 2.00974
25 -5.7897 1.97811
26 0.2283 0.00000
27 0.3696 0.00000
28 0.4449 0.00000
29 0.6260 0.00000
30 0.9454 0.00000
31 1.0058 0.00000
32 1.2688 0.00000
33 1.4261 0.00000
34 1.5842 0.00000
35 1.6468 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2593 2.00000
2 -23.7452 2.00000
3 -23.6666 2.00000
4 -23.1222 2.00000
5 -14.3158 2.00000
6 -13.1122 2.00000
7 -12.9748 2.00000
8 -11.2662 2.00000
9 -10.7484 2.00000
10 -9.9311 2.00000
11 -9.5711 2.00000
12 -9.2289 2.00000
13 -9.1256 2.00000
14 -8.8366 2.00000
15 -8.4744 2.00000
16 -8.4227 2.00000
17 -8.0460 2.00000
18 -7.5037 2.00000
19 -7.4363 2.00000
20 -7.0598 2.00000
21 -6.9424 2.00000
22 -6.4311 2.00000
23 -6.1751 2.00081
24 -6.0506 2.01140
25 -5.7996 2.00169
26 0.1978 0.00000
27 0.2839 0.00000
28 0.5520 0.00000
29 0.6903 0.00000
30 0.8197 0.00000
31 0.9591 0.00000
32 1.2335 0.00000
33 1.3974 0.00000
34 1.5061 0.00000
35 1.6370 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2589 2.00000
2 -23.7450 2.00000
3 -23.6662 2.00000
4 -23.1216 2.00000
5 -14.3141 2.00000
6 -13.1171 2.00000
7 -12.9744 2.00000
8 -11.2550 2.00000
9 -10.7439 2.00000
10 -9.9460 2.00000
11 -9.5757 2.00000
12 -9.2393 2.00000
13 -9.1254 2.00000
14 -8.8363 2.00000
15 -8.4709 2.00000
16 -8.3919 2.00000
17 -8.0581 2.00000
18 -7.4947 2.00000
19 -7.4288 2.00000
20 -7.0638 2.00000
21 -6.9393 2.00000
22 -6.4364 2.00000
23 -6.1885 2.00058
24 -6.0577 2.01006
25 -5.7920 1.98398
26 0.3107 0.00000
27 0.3833 0.00000
28 0.5514 0.00000
29 0.6215 0.00000
30 0.9679 0.00000
31 1.0398 0.00000
32 1.2384 0.00000
33 1.3014 0.00000
34 1.5515 0.00000
35 1.5925 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
13.668 -16.747 -0.045 -0.020 0.008 0.056 0.026 -0.010
-16.747 20.548 0.057 0.026 -0.010 -0.072 -0.033 0.013
-0.045 0.057 -10.242 0.014 -0.041 12.651 -0.019 0.055
-0.020 0.026 0.014 -10.238 0.061 -0.019 12.645 -0.081
0.008 -0.010 -0.041 0.061 -10.327 0.055 -0.081 12.764
0.056 -0.072 12.651 -0.019 0.055 -15.545 0.025 -0.074
0.026 -0.033 -0.019 12.645 -0.081 0.025 -15.536 0.109
-0.010 0.013 0.055 -0.081 12.764 -0.074 0.109 -15.697
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.156 0.071 -0.028 0.063 0.029 -0.011
0.569 0.139 0.146 0.066 -0.026 0.029 0.013 -0.005
0.156 0.146 2.272 -0.031 0.079 0.287 -0.020 0.056
0.071 0.066 -0.031 2.286 -0.116 -0.020 0.285 -0.083
-0.028 -0.026 0.079 -0.116 2.446 0.056 -0.083 0.404
0.063 0.029 0.287 -0.020 0.056 0.041 -0.006 0.016
0.029 0.013 -0.020 0.285 -0.083 -0.006 0.041 -0.023
-0.011 -0.005 0.056 -0.083 0.404 0.016 -0.023 0.075
------------------------ 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 59.61088 1298.59872 -216.49952 -64.65108 -105.00200 -735.69966
Hartree 791.00665 1719.63728 600.19818 -53.88353 -66.39678 -484.02149
E(xc) -204.64612 -203.88076 -204.95020 -0.11444 -0.19711 -0.65870
Local -1430.22631 -3574.94993 -972.98535 118.90279 166.63193 1197.37944
n-local 12.91041 14.35858 16.06121 1.26305 0.15966 0.19001
augment 7.87257 6.86174 7.80616 -0.20085 0.13349 0.72396
Kinetic 752.39764 732.78489 758.43638 -3.88911 4.89037 23.27723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5412171 0.9435894 -4.4000679 -2.5731640 0.2195551 1.1907823
in kB -5.6736577 1.5117976 -7.0496891 -4.1226650 0.3517662 1.9078444
external PRESSURE = -3.7371831 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
-----------------------------------------------------------------------------------------------
-.445E+02 0.197E+03 0.659E+02 0.478E+02 -.215E+03 -.743E+02 -.324E+01 0.184E+02 0.834E+01 0.278E-05 0.467E-03 0.380E-03
-.123E+03 -.377E+02 0.157E+03 0.125E+03 0.389E+02 -.173E+03 -.966E+00 -.147E+01 0.163E+02 0.636E-04 0.170E-03 0.207E-03
0.705E+02 0.687E+02 -.199E+03 -.655E+02 -.751E+02 0.219E+03 -.503E+01 0.630E+01 -.201E+02 -.222E-03 -.110E-04 0.107E-02
0.102E+03 -.129E+03 0.109E+02 -.112E+03 0.134E+03 -.195E+02 0.105E+02 -.514E+01 0.833E+01 0.580E-03 0.710E-03 0.470E-03
0.117E+03 0.145E+03 -.110E+02 -.119E+03 -.147E+03 0.106E+02 0.255E+01 0.194E+01 0.445E+00 -.109E-02 0.940E-03 0.168E-02
-.170E+03 0.764E+02 0.390E+02 0.174E+03 -.762E+02 -.396E+02 -.340E+01 -.405E+00 0.636E+00 0.907E-03 0.111E-03 -.308E-04
0.108E+03 -.851E+02 -.139E+03 -.109E+03 0.866E+02 0.141E+03 0.151E+01 -.148E+01 -.245E+01 -.298E-03 -.167E-02 0.132E-02
-.636E+02 -.165E+03 0.633E+02 0.707E+02 0.165E+03 -.648E+02 -.702E+01 -.268E+00 0.196E+01 0.463E-03 0.994E-03 -.276E-03
0.109E+02 0.423E+02 -.273E+02 -.110E+02 -.449E+02 0.291E+02 0.703E-01 0.265E+01 -.178E+01 -.873E-04 0.162E-04 0.776E-04
0.459E+02 0.151E+02 0.275E+02 -.483E+02 -.150E+02 -.295E+02 0.244E+01 -.146E+00 0.198E+01 -.324E-04 0.329E-05 0.966E-04
-.312E+02 0.225E+02 0.416E+02 0.325E+02 -.238E+02 -.444E+02 -.124E+01 0.111E+01 0.277E+01 0.156E-04 0.270E-04 0.681E-05
-.463E+02 0.707E+01 -.290E+02 0.484E+02 -.699E+01 0.313E+02 -.204E+01 -.130E+00 -.239E+01 0.278E-04 0.361E-04 0.232E-04
0.514E+02 -.146E+02 -.116E+02 -.544E+02 0.151E+02 0.115E+02 0.310E+01 -.540E+00 0.134E+00 -.280E-05 -.308E-04 0.128E-03
-.739E+01 -.240E+02 -.489E+02 0.867E+01 0.252E+02 0.515E+02 -.132E+01 -.123E+01 -.260E+01 -.654E-04 -.521E-04 0.407E-04
0.242E+01 -.399E+02 0.234E+02 -.769E+00 0.434E+02 -.261E+02 -.209E+01 -.298E+01 0.294E+01 -.352E-04 -.257E-06 0.566E-04
-.718E+01 -.287E+02 0.462E+02 0.679E+01 0.299E+02 -.488E+02 -.303E+00 -.107E+01 0.290E+01 -.452E-04 0.472E-04 0.295E-04
-.385E+02 -.338E+02 -.189E+02 0.404E+02 0.354E+02 0.207E+02 -.209E+01 -.154E+01 -.176E+01 -.747E-04 0.247E-05 -.775E-05
0.305E+02 -.315E+02 -.265E+01 -.329E+02 0.298E+02 0.517E+01 0.263E+01 0.272E+01 -.306E+01 0.181E-04 0.285E-03 -.747E-04
-----------------------------------------------------------------------------------------------
0.596E+01 -.167E+02 -.126E+02 -.213E-13 0.426E-13 -.133E-13 -.596E+01 0.167E+02 0.126E+02 0.123E-03 0.205E-02 0.520E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70207 2.23608 4.90979 0.018669 0.098019 -0.037648
5.49800 4.72009 4.08718 0.321545 -0.242625 -0.031824
3.24914 3.53039 6.79106 -0.049060 -0.070949 0.020698
3.60866 5.83215 5.41244 0.331893 -0.250241 -0.263040
3.30612 2.22921 5.77780 -0.012428 0.031186 0.020793
5.95920 3.20840 4.46485 0.076470 -0.221302 -0.013876
2.94792 5.14771 6.75453 0.082670 0.021923 -0.083818
4.96100 6.21805 4.46302 0.066988 -0.675382 0.438037
3.27246 0.99423 6.60695 0.016775 0.049733 -0.020475
2.14803 2.29905 4.84079 0.025548 -0.038298 -0.014646
6.53555 2.67579 3.21059 0.094460 -0.240967 0.021256
6.92732 3.26666 5.59645 0.049854 -0.057081 -0.007203
1.47709 5.40334 6.69090 0.110519 -0.045366 0.007712
3.56664 5.73263 7.97772 -0.037878 -0.015796 -0.040711
3.68529 7.97416 4.42342 -0.436657 0.458769 0.156692
5.02004 6.78691 3.07292 -0.694107 0.174402 0.366678
5.93993 6.95921 5.31564 -0.181475 0.003349 0.023943
3.29639 7.51110 4.91453 0.216214 1.020625 -0.542568
-----------------------------------------------------------------------------------
total drift: -0.000766 -0.009407 0.002624
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4069581876 eV
energy without entropy= -90.4221213716 energy(sigma->0) = -90.41201258
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.969 0.005 4.211
2 1.236 2.990 0.005 4.231
3 1.238 2.967 0.005 4.211
4 1.236 2.969 0.005 4.209
5 0.672 0.955 0.303 1.930
6 0.673 0.963 0.313 1.949
7 0.671 0.952 0.305 1.928
8 0.668 0.922 0.292 1.882
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.149 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.70 1.23 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.172
User time (sec): 159.272
System time (sec): 0.900
Elapsed time (sec): 160.785
Maximum memory used (kb): 889704.
Average memory used (kb): N/A
Minor page faults: 173061
Major page faults: 0
Voluntary context switches: 5213