./iterations/neb0_image06_iter115_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 01:50:38
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 0.228 0.491- 5 1.64 6 1.64
2 0.556 0.473 0.415- 8 1.62 6 1.63
3 0.323 0.353 0.676- 5 1.64 7 1.65
4 0.353 0.578 0.528- 7 1.65 8 1.70
5 0.330 0.224 0.576- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.599 0.320 0.449- 11 1.47 12 1.49 2 1.63 1 1.64
7 0.294 0.515 0.669- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.620 0.445- 17 1.49 16 1.51 2 1.62 4 1.70
9 0.328 0.099 0.657- 5 1.48
10 0.214 0.227 0.482- 5 1.49
11 0.653 0.264 0.324- 6 1.47
12 0.698 0.322 0.561- 6 1.49
13 0.147 0.538 0.672- 7 1.49
14 0.361 0.577 0.787- 7 1.49
15 0.377 0.802 0.462-
16 0.490 0.680 0.307- 8 1.51
17 0.590 0.699 0.531- 8 1.49
18 0.329 0.753 0.500-
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)
0.470126940 0.227717590 0.490946330
0.556367500 0.472908720 0.415093100
0.322924290 0.353260760 0.675961770
0.353468910 0.578177290 0.528449720
0.330190790 0.223572870 0.575627390
0.599334860 0.319530160 0.449090980
0.293874670 0.515392610 0.669113820
0.496113570 0.619831270 0.445388830
0.328154480 0.099496060 0.656862690
0.214399170 0.227052190 0.482227940
0.653262350 0.264027770 0.323999060
0.697762880 0.322077060 0.560672500
0.147068810 0.537892200 0.671614070
0.361190370 0.577202420 0.786526080
0.376826570 0.802454680 0.462011010
0.490060120 0.680452440 0.307101140
0.589902000 0.698963250 0.530522570
0.329057830 0.752508600 0.499849000
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)
0.47012694 0.22771759 0.49094633
0.55636750 0.47290872 0.41509310
0.32292429 0.35326076 0.67596177
0.35346891 0.57817729 0.52844972
0.33019079 0.22357287 0.57562739
0.59933486 0.31953016 0.44909098
0.29387467 0.51539261 0.66911382
0.49611357 0.61983127 0.44538883
0.32815448 0.09949606 0.65686269
0.21439917 0.22705219 0.48222794
0.65326235 0.26402777 0.32399906
0.69776288 0.32207706 0.56067250
0.14706881 0.53789220 0.67161407
0.36119037 0.57720242 0.78652608
0.37682657 0.80245468 0.46201101
0.49006012 0.68045244 0.30710114
0.58990200 0.69896325 0.53052257
0.32905783 0.75250860 0.49984900
position of ions in cartesian coordinates (Angst):
4.70126940 2.27717590 4.90946330
5.56367500 4.72908720 4.15093100
3.22924290 3.53260760 6.75961770
3.53468910 5.78177290 5.28449720
3.30190790 2.23572870 5.75627390
5.99334860 3.19530160 4.49090980
2.93874670 5.15392610 6.69113820
4.96113570 6.19831270 4.45388830
3.28154480 0.99496060 6.56862690
2.14399170 2.27052190 4.82227940
6.53262350 2.64027770 3.23999060
6.97762880 3.22077060 5.60672500
1.47068810 5.37892200 6.71614070
3.61190370 5.77202420 7.86526080
3.76826570 8.02454680 4.62011010
4.90060120 6.80452440 3.07101140
5.89902000 6.98963250 5.30522570
3.29057830 7.52508600 4.99849000
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1352
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3761933E+03 (-0.1431466E+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 = 1158.93412808
-Hartree energ DENC = -2948.08260113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63821449
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00079238
eigenvalues EBANDS = -268.02200694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.19334487 eV
energy without entropy = 376.19255249 energy(sigma->0) = 376.19308074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3724996E+03 (-0.3605673E+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 = 1158.93412808
-Hartree energ DENC = -2948.08260113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63821449
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00794332
eigenvalues EBANDS = -640.52878767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69371509 eV
energy without entropy = 3.68577177 energy(sigma->0) = 3.69106731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9926313E+02 (-0.9893510E+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 = 1158.93412808
-Hartree energ DENC = -2948.08260113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63821449
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01685118
eigenvalues EBANDS = -739.80082078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56941017 eV
energy without entropy = -95.58626135 energy(sigma->0) = -95.57502723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4755252E+01 (-0.4743758E+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 = 1158.93412808
-Hartree energ DENC = -2948.08260113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63821449
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02278341
eigenvalues EBANDS = -744.56200496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32466212 eV
energy without entropy = -100.34744553 energy(sigma->0) = -100.33225659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9774889E-01 (-0.9769793E-01)
number of electron 50.0000024 magnetization
augmentation part 2.7009640 magnetization
Broyden mixing:
rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01
rms(prec ) = 0.27691E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -2948.08260113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63821449
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02236259
eigenvalues EBANDS = -744.65933304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42241101 eV
energy without entropy = -100.44477361 energy(sigma->0) = -100.42986521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) : 0.8612862E+01 (-0.3068207E+01)
number of electron 50.0000023 magnetization
augmentation part 2.1390423 magnetization
Broyden mixing:
rms(total) = 0.11828E+01 rms(broyden)= 0.11824E+01
rms(prec ) = 0.13137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
1.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3050.71181259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.35570017
PAW double counting = 3159.11052545 -3097.50381150
entropy T*S EENTRO = 0.03280506
eigenvalues EBANDS = -638.66223468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80954882 eV
energy without entropy = -91.84235388 energy(sigma->0) = -91.82048384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8296273E+00 (-0.1738861E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0475062 magnetization
Broyden mixing:
rms(total) = 0.48018E+00 rms(broyden)= 0.48011E+00
rms(prec ) = 0.58452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.1236 1.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3078.52485801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.51126552
PAW double counting = 4883.52263683 -4822.05223192
entropy T*S EENTRO = 0.03137107
eigenvalues EBANDS = -612.03738431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97992155 eV
energy without entropy = -91.01129262 energy(sigma->0) = -90.99037857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3781438E+00 (-0.4976902E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0661618 magnetization
Broyden mixing:
rms(total) = 0.16768E+00 rms(broyden)= 0.16767E+00
rms(prec ) = 0.22897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.1988 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3094.40031144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74919884
PAW double counting = 5631.35595779 -5569.89027695
entropy T*S EENTRO = 0.02753118
eigenvalues EBANDS = -597.01315641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60177772 eV
energy without entropy = -90.62930890 energy(sigma->0) = -90.61095478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9091405E-01 (-0.1390545E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0698416 magnetization
Broyden mixing:
rms(total) = 0.42044E-01 rms(broyden)= 0.42023E-01
rms(prec ) = 0.86728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.3523 1.1057 1.1057 1.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3110.72576066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75523556
PAW double counting = 5946.78912462 -5885.37360175
entropy T*S EENTRO = 0.02617972
eigenvalues EBANDS = -581.55132043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51086367 eV
energy without entropy = -90.53704339 energy(sigma->0) = -90.51959024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9270552E-02 (-0.3650393E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0607003 magnetization
Broyden mixing:
rms(total) = 0.28936E-01 rms(broyden)= 0.28924E-01
rms(prec ) = 0.54784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
2.4278 2.4278 0.9526 1.1639 1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3119.69928493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10199386
PAW double counting = 5955.91227355 -5894.50919678
entropy T*S EENTRO = 0.02818115
eigenvalues EBANDS = -572.90483923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50159312 eV
energy without entropy = -90.52977427 energy(sigma->0) = -90.51098683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3727133E-02 (-0.1040233E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0655980 magnetization
Broyden mixing:
rms(total) = 0.15231E-01 rms(broyden)= 0.15219E-01
rms(prec ) = 0.32020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
2.5513 2.2014 1.0593 1.0593 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3122.52177204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08995331
PAW double counting = 5887.25988073 -5825.81643516
entropy T*S EENTRO = 0.02915809
eigenvalues EBANDS = -570.11538445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50532025 eV
energy without entropy = -90.53447834 energy(sigma->0) = -90.51503961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1747353E-02 (-0.1808377E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0637935 magnetization
Broyden mixing:
rms(total) = 0.96820E-02 rms(broyden)= 0.96781E-02
rms(prec ) = 0.23231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
2.7647 2.6866 1.2838 1.2838 0.9659 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3124.45811243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15821749
PAW double counting = 5901.87226507 -5840.43135113
entropy T*S EENTRO = 0.02877466
eigenvalues EBANDS = -568.24614054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50706760 eV
energy without entropy = -90.53584227 energy(sigma->0) = -90.51665916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4170632E-02 (-0.2647017E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0665021 magnetization
Broyden mixing:
rms(total) = 0.98872E-02 rms(broyden)= 0.98835E-02
rms(prec ) = 0.16261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
3.3991 2.5196 1.9173 0.8929 1.0885 1.0885 1.0046 1.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3125.95413020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14625401
PAW double counting = 5880.72432885 -5819.26729844
entropy T*S EENTRO = 0.02882131
eigenvalues EBANDS = -566.75849303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51123824 eV
energy without entropy = -90.54005954 energy(sigma->0) = -90.52084534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2055592E-02 (-0.5217074E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0654614 magnetization
Broyden mixing:
rms(total) = 0.55977E-02 rms(broyden)= 0.55969E-02
rms(prec ) = 0.99095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
4.4222 2.4845 2.2796 1.1770 1.1770 0.8915 1.0570 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3127.13751963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17757710
PAW double counting = 5890.72560736 -5829.27156311
entropy T*S EENTRO = 0.02906008
eigenvalues EBANDS = -565.60573489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51329383 eV
energy without entropy = -90.54235390 energy(sigma->0) = -90.52298052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3488678E-02 (-0.1288275E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0629711 magnetization
Broyden mixing:
rms(total) = 0.48171E-02 rms(broyden)= 0.48119E-02
rms(prec ) = 0.69668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7961
5.4740 2.6863 2.2691 1.4963 1.0153 1.0153 1.0788 1.0788 0.9237 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3128.04107644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19614157
PAW double counting = 5900.31278085 -5838.86475450
entropy T*S EENTRO = 0.02929833
eigenvalues EBANDS = -564.71845159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51678250 eV
energy without entropy = -90.54608083 energy(sigma->0) = -90.52654861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1313783E-02 (-0.1832116E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0636960 magnetization
Broyden mixing:
rms(total) = 0.28193E-02 rms(broyden)= 0.28189E-02
rms(prec ) = 0.41110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
5.9735 2.7728 2.4553 1.6026 1.0670 1.0670 0.8790 1.0446 1.0446 1.0364
1.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3127.93419685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18233866
PAW double counting = 5896.54693901 -5835.09710291
entropy T*S EENTRO = 0.02924530
eigenvalues EBANDS = -564.81459877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51809629 eV
energy without entropy = -90.54734159 energy(sigma->0) = -90.52784472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1033486E-02 (-0.2416711E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0644710 magnetization
Broyden mixing:
rms(total) = 0.15670E-02 rms(broyden)= 0.15643E-02
rms(prec ) = 0.23595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
6.6388 3.0282 2.4614 1.9227 0.9690 0.9690 1.0674 1.0674 1.0319 1.0319
1.0177 1.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3127.92362931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17896476
PAW double counting = 5895.44222085 -5833.99206108
entropy T*S EENTRO = 0.02910233
eigenvalues EBANDS = -564.82300659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51912977 eV
energy without entropy = -90.54823210 energy(sigma->0) = -90.52883055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4221790E-03 (-0.3760022E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0644190 magnetization
Broyden mixing:
rms(total) = 0.12629E-02 rms(broyden)= 0.12627E-02
rms(prec ) = 0.17561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8880
7.1150 3.3139 2.4388 2.2389 1.0605 1.0605 1.2378 1.1519 1.1519 0.9859
0.9859 0.9012 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3127.88964241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17630713
PAW double counting = 5894.60623933 -5833.15628838
entropy T*S EENTRO = 0.02912574
eigenvalues EBANDS = -564.85457264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51955195 eV
energy without entropy = -90.54867769 energy(sigma->0) = -90.52926053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2648734E-03 (-0.4791221E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0645574 magnetization
Broyden mixing:
rms(total) = 0.91384E-03 rms(broyden)= 0.91293E-03
rms(prec ) = 0.12029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9240
7.4559 3.8686 2.6504 2.2603 1.6318 1.0057 1.0057 1.0519 1.0519 1.0829
1.0829 0.9633 0.9633 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3127.85604822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17410228
PAW double counting = 5893.67826801 -5832.22774058
entropy T*S EENTRO = 0.02916654
eigenvalues EBANDS = -564.88684413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51981683 eV
energy without entropy = -90.54898337 energy(sigma->0) = -90.52953901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9618032E-04 (-0.1310679E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0643754 magnetization
Broyden mixing:
rms(total) = 0.36511E-03 rms(broyden)= 0.36468E-03
rms(prec ) = 0.49629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9204
7.6118 4.1786 2.5781 2.5389 1.7253 1.0302 1.0302 1.0684 1.0684 1.0687
1.0687 1.0308 1.0308 0.9147 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3127.88255133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17606734
PAW double counting = 5894.52937373 -5833.07945762
entropy T*S EENTRO = 0.02917300
eigenvalues EBANDS = -564.86179739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51991301 eV
energy without entropy = -90.54908600 energy(sigma->0) = -90.52963734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.4394952E-04 (-0.8153214E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0642804 magnetization
Broyden mixing:
rms(total) = 0.18634E-03 rms(broyden)= 0.18586E-03
rms(prec ) = 0.27042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
7.7330 4.6882 2.7171 2.4856 1.9843 1.0027 1.0027 1.0577 1.0577 1.2878
0.9266 0.9266 1.0441 1.0441 1.0280 1.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3127.87469589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17568856
PAW double counting = 5894.42024731 -5832.97019385
entropy T*S EENTRO = 0.02916143
eigenvalues EBANDS = -564.86944378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51995696 eV
energy without entropy = -90.54911839 energy(sigma->0) = -90.52967743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.2188278E-04 (-0.2829493E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0642810 magnetization
Broyden mixing:
rms(total) = 0.21024E-03 rms(broyden)= 0.21020E-03
rms(prec ) = 0.27280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
7.8569 4.9149 2.7087 2.7087 2.1265 1.5670 1.0158 1.0158 1.0925 1.0925
1.0482 1.0482 1.0476 1.0476 0.9236 0.9236 0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3127.87305399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17580841
PAW double counting = 5894.62812603 -5833.17801070
entropy T*S EENTRO = 0.02915556
eigenvalues EBANDS = -564.87128341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51997884 eV
energy without entropy = -90.54913440 energy(sigma->0) = -90.52969736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 454
total energy-change (2. order) :-0.8450193E-05 (-0.1023770E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0642810 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.93412808
-Hartree energ DENC = -3127.87107538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17565317
PAW double counting = 5894.48693000 -5833.03674163
entropy T*S EENTRO = 0.02915779
eigenvalues EBANDS = -564.87319051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51998729 eV
energy without entropy = -90.54914508 energy(sigma->0) = -90.52970655
--------------------------------------------------------------------------------------------------------
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 -79.7168 2 -79.6157 3 -79.5742 4 -79.5021 5 -93.0676
6 -93.0742 7 -93.0640 8 -93.3216 9 -39.6767 10 -39.6378
11 -39.6953 12 -39.7461 13 -39.5927 14 -39.6261 15 -40.4238
16 -39.7371 17 -39.8192 18 -40.9018
E-fermi : -5.7676 XC(G=0): -2.5588 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3018 2.00000
2 -23.7827 2.00000
3 -23.6720 2.00000
4 -23.1085 2.00000
5 -14.3106 2.00000
6 -13.0886 2.00000
7 -12.9829 2.00000
8 -11.2280 2.00000
9 -10.6915 2.00000
10 -9.8764 2.00000
11 -9.6099 2.00000
12 -9.2620 2.00000
13 -9.1699 2.00000
14 -8.7872 2.00000
15 -8.5811 2.00000
16 -8.3684 2.00000
17 -8.1506 2.00000
18 -7.5041 2.00000
19 -7.4547 2.00000
20 -7.0458 2.00000
21 -6.9937 2.00000
22 -6.3399 2.00040
23 -6.1853 2.01190
24 -6.0121 2.07091
25 -5.9086 1.92304
26 0.0742 0.00000
27 0.2648 0.00000
28 0.4557 0.00000
29 0.6370 0.00000
30 0.8959 0.00000
31 1.3631 0.00000
32 1.4271 0.00000
33 1.4474 0.00000
34 1.5846 0.00000
35 1.7013 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3021 2.00000
2 -23.7833 2.00000
3 -23.6726 2.00000
4 -23.1090 2.00000
5 -14.3107 2.00000
6 -13.0890 2.00000
7 -12.9833 2.00000
8 -11.2286 2.00000
9 -10.6915 2.00000
10 -9.8757 2.00000
11 -9.6112 2.00000
12 -9.2634 2.00000
13 -9.1708 2.00000
14 -8.7864 2.00000
15 -8.5821 2.00000
16 -8.3683 2.00000
17 -8.1511 2.00000
18 -7.5049 2.00000
19 -7.4559 2.00000
20 -7.0465 2.00000
21 -6.9949 2.00000
22 -6.3407 2.00039
23 -6.1857 2.01182
24 -6.0101 2.07087
25 -5.9141 1.94141
26 0.2517 0.00000
27 0.2719 0.00000
28 0.4408 0.00000
29 0.6784 0.00000
30 0.8551 0.00000
31 1.0130 0.00000
32 1.4094 0.00000
33 1.4271 0.00000
34 1.5975 0.00000
35 1.7415 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3022 2.00000
2 -23.7833 2.00000
3 -23.6725 2.00000
4 -23.1090 2.00000
5 -14.3092 2.00000
6 -13.0934 2.00000
7 -12.9835 2.00000
8 -11.2190 2.00000
9 -10.6839 2.00000
10 -9.8985 2.00000
11 -9.6158 2.00000
12 -9.2713 2.00000
13 -9.1687 2.00000
14 -8.7887 2.00000
15 -8.5758 2.00000
16 -8.3358 2.00000
17 -8.1665 2.00000
18 -7.5009 2.00000
19 -7.4454 2.00000
20 -7.0464 2.00000
21 -6.9935 2.00000
22 -6.3350 2.00045
23 -6.2137 2.00709
24 -6.0239 2.07001
25 -5.9006 1.89407
26 0.1678 0.00000
27 0.3411 0.00000
28 0.4938 0.00000
29 0.6292 0.00000
30 0.9553 0.00000
31 1.2197 0.00000
32 1.2906 0.00000
33 1.4499 0.00000
34 1.6897 0.00000
35 1.7247 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3022 2.00000
2 -23.7832 2.00000
3 -23.6725 2.00000
4 -23.1090 2.00000
5 -14.3107 2.00000
6 -13.0889 2.00000
7 -12.9832 2.00000
8 -11.2285 2.00000
9 -10.6919 2.00000
10 -9.8768 2.00000
11 -9.6105 2.00000
12 -9.2625 2.00000
13 -9.1712 2.00000
14 -8.7873 2.00000
15 -8.5806 2.00000
16 -8.3689 2.00000
17 -8.1517 2.00000
18 -7.5048 2.00000
19 -7.4555 2.00000
20 -7.0471 2.00000
21 -6.9928 2.00000
22 -6.3408 2.00039
23 -6.1872 2.01152
24 -6.0125 2.07092
25 -5.9105 1.92946
26 0.2052 0.00000
27 0.2669 0.00000
28 0.5303 0.00000
29 0.6417 0.00000
30 0.8209 0.00000
31 0.8901 0.00000
32 1.3694 0.00000
33 1.4983 0.00000
34 1.7008 0.00000
35 1.8423 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3021 2.00000
2 -23.7833 2.00000
3 -23.6725 2.00000
4 -23.1089 2.00000
5 -14.3093 2.00000
6 -13.0934 2.00000
7 -12.9836 2.00000
8 -11.2189 2.00000
9 -10.6833 2.00000
10 -9.8974 2.00000
11 -9.6166 2.00000
12 -9.2723 2.00000
13 -9.1692 2.00000
14 -8.7874 2.00000
15 -8.5764 2.00000
16 -8.3352 2.00000
17 -8.1667 2.00000
18 -7.5008 2.00000
19 -7.4460 2.00000
20 -7.0463 2.00000
21 -6.9940 2.00000
22 -6.3345 2.00046
23 -6.2137 2.00709
24 -6.0211 2.07039
25 -5.9052 1.91129
26 0.2953 0.00000
27 0.4096 0.00000
28 0.5802 0.00000
29 0.6446 0.00000
30 0.8891 0.00000
31 0.9488 0.00000
32 1.3373 0.00000
33 1.4396 0.00000
34 1.5162 0.00000
35 1.6614 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3022 2.00000
2 -23.7832 2.00000
3 -23.6725 2.00000
4 -23.1089 2.00000
5 -14.3092 2.00000
6 -13.0934 2.00000
7 -12.9835 2.00000
8 -11.2189 2.00000
9 -10.6838 2.00000
10 -9.8985 2.00000
11 -9.6158 2.00000
12 -9.2712 2.00000
13 -9.1698 2.00000
14 -8.7884 2.00000
15 -8.5747 2.00000
16 -8.3358 2.00000
17 -8.1671 2.00000
18 -7.5008 2.00000
19 -7.4452 2.00000
20 -7.0465 2.00000
21 -6.9920 2.00000
22 -6.3350 2.00045
23 -6.2147 2.00695
24 -6.0232 2.07010
25 -5.9019 1.89895
26 0.2441 0.00000
27 0.4260 0.00000
28 0.4651 0.00000
29 0.6635 0.00000
30 0.9600 0.00000
31 1.0293 0.00000
32 1.2598 0.00000
33 1.4387 0.00000
34 1.5575 0.00000
35 1.6582 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3021 2.00000
2 -23.7832 2.00000
3 -23.6725 2.00000
4 -23.1090 2.00000
5 -14.3107 2.00000
6 -13.0889 2.00000
7 -12.9833 2.00000
8 -11.2285 2.00000
9 -10.6914 2.00000
10 -9.8758 2.00000
11 -9.6112 2.00000
12 -9.2633 2.00000
13 -9.1717 2.00000
14 -8.7862 2.00000
15 -8.5810 2.00000
16 -8.3683 2.00000
17 -8.1517 2.00000
18 -7.5050 2.00000
19 -7.4560 2.00000
20 -7.0467 2.00000
21 -6.9936 2.00000
22 -6.3405 2.00039
23 -6.1869 2.01158
24 -6.0094 2.07084
25 -5.9154 1.94536
26 0.2298 0.00000
27 0.3249 0.00000
28 0.5693 0.00000
29 0.7537 0.00000
30 0.8533 0.00000
31 0.9651 0.00000
32 1.2103 0.00000
33 1.3951 0.00000
34 1.5405 0.00000
35 1.6510 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3017 2.00000
2 -23.7829 2.00000
3 -23.6721 2.00000
4 -23.1085 2.00000
5 -14.3091 2.00000
6 -13.0931 2.00000
7 -12.9834 2.00000
8 -11.2184 2.00000
9 -10.6829 2.00000
10 -9.8971 2.00000
11 -9.6164 2.00000
12 -9.2718 2.00000
13 -9.1699 2.00000
14 -8.7868 2.00000
15 -8.5749 2.00000
16 -8.3348 2.00000
17 -8.1668 2.00000
18 -7.5003 2.00000
19 -7.4452 2.00000
20 -7.0459 2.00000
21 -6.9922 2.00000
22 -6.3341 2.00046
23 -6.2142 2.00702
24 -6.0200 2.07052
25 -5.9059 1.91351
26 0.3000 0.00000
27 0.4606 0.00000
28 0.5653 0.00000
29 0.6914 0.00000
30 0.9750 0.00000
31 1.0793 0.00000
32 1.2413 0.00000
33 1.3120 0.00000
34 1.5293 0.00000
35 1.6552 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
13.684 -16.767 -0.041 -0.021 0.006 0.052 0.026 -0.007
-16.767 20.574 0.053 0.027 -0.007 -0.066 -0.034 0.009
-0.041 0.053 -10.256 0.014 -0.043 12.670 -0.019 0.057
-0.021 0.027 0.014 -10.254 0.058 -0.019 12.667 -0.078
0.006 -0.007 -0.043 0.058 -10.351 0.057 -0.078 12.797
0.052 -0.066 12.670 -0.019 0.057 -15.571 0.025 -0.077
0.026 -0.034 -0.019 12.667 -0.078 0.025 -15.568 0.105
-0.007 0.009 0.057 -0.078 12.797 -0.077 0.105 -15.742
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.147 0.073 -0.020 0.059 0.030 -0.008
0.578 0.141 0.134 0.067 -0.018 0.027 0.013 -0.004
0.147 0.134 2.278 -0.029 0.084 0.285 -0.019 0.058
0.073 0.067 -0.029 2.287 -0.125 -0.019 0.284 -0.081
-0.020 -0.018 0.084 -0.125 2.468 0.058 -0.082 0.414
0.059 0.027 0.285 -0.019 0.058 0.040 -0.006 0.017
0.030 0.013 -0.019 0.284 -0.082 -0.006 0.041 -0.023
-0.008 -0.004 0.058 -0.081 0.414 0.017 -0.023 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 138.29336 1303.25091 -282.61224 -69.15161 -106.38288 -720.30002
Hartree 848.35839 1724.26922 555.24593 -58.15062 -71.56186 -476.51839
E(xc) -204.75294 -204.01593 -205.14554 -0.08171 -0.17082 -0.64124
Local -1564.91514 -3584.69850 -863.20965 128.32458 173.87605 1175.33029
n-local 13.78254 14.88691 15.54232 1.19241 0.45390 0.58657
augment 7.75583 6.89544 7.90402 -0.23240 0.10659 0.62705
Kinetic 750.77846 733.49345 760.94615 -4.79841 4.50184 21.53196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1664327 1.6145719 -3.7959545 -2.8977692 0.8228289 0.6162273
in kB -5.0731866 2.5868305 -6.0817923 -4.6427401 1.3183179 0.9873054
external PRESSURE = -2.8560495 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
-----------------------------------------------------------------------------------------------
-.434E+02 0.196E+03 0.672E+02 0.457E+02 -.213E+03 -.758E+02 -.226E+01 0.168E+02 0.847E+01 0.302E-03 -.966E-03 -.261E-03
-.141E+03 -.413E+02 0.144E+03 0.144E+03 0.417E+02 -.158E+03 -.273E+01 -.104E+01 0.136E+02 0.188E-03 0.654E-04 -.902E-04
0.738E+02 0.668E+02 -.204E+03 -.695E+02 -.725E+02 0.224E+03 -.440E+01 0.574E+01 -.206E+02 -.127E-03 0.102E-04 0.248E-03
0.120E+03 -.122E+03 0.358E+02 -.133E+03 0.125E+03 -.480E+02 0.132E+02 -.345E+01 0.122E+02 0.255E-03 0.326E-03 0.467E-03
0.117E+03 0.149E+03 -.976E+01 -.120E+03 -.151E+03 0.965E+01 0.233E+01 0.177E+01 0.213E+00 0.479E-03 -.174E-03 -.156E-03
-.174E+03 0.778E+02 0.381E+02 0.177E+03 -.783E+02 -.389E+02 -.309E+01 0.557E+00 0.754E+00 -.257E-03 -.507E-03 0.101E-03
0.104E+03 -.894E+02 -.139E+03 -.106E+03 0.909E+02 0.142E+03 0.168E+01 -.161E+01 -.264E+01 -.165E-03 -.971E-04 0.521E-03
-.650E+02 -.169E+03 0.623E+02 0.704E+02 0.168E+03 -.638E+02 -.607E+01 0.307E-01 0.175E+01 0.343E-03 0.380E-03 -.137E-03
0.106E+02 0.427E+02 -.271E+02 -.106E+02 -.454E+02 0.289E+02 0.484E-01 0.269E+01 -.176E+01 0.937E-05 -.616E-04 0.293E-05
0.457E+02 0.162E+02 0.276E+02 -.481E+02 -.162E+02 -.297E+02 0.247E+01 -.685E-01 0.197E+01 -.161E-04 -.324E-04 0.782E-06
-.306E+02 0.232E+02 0.421E+02 0.320E+02 -.247E+02 -.450E+02 -.118E+01 0.121E+01 0.282E+01 0.169E-04 -.611E-04 -.233E-04
-.461E+02 0.812E+01 -.288E+02 0.482E+02 -.814E+01 0.312E+02 -.209E+01 -.718E-01 -.237E+01 0.285E-04 -.249E-04 0.318E-04
0.513E+02 -.145E+02 -.140E+02 -.545E+02 0.150E+02 0.140E+02 0.316E+01 -.465E+00 -.682E-01 -.376E-04 -.486E-05 0.768E-04
-.894E+01 -.252E+02 -.486E+02 0.104E+02 0.265E+02 0.511E+02 -.143E+01 -.131E+01 -.252E+01 -.866E-05 0.297E-04 0.429E-04
-.176E+01 -.413E+02 0.167E+02 0.365E+01 0.448E+02 -.185E+02 -.255E+01 -.306E+01 0.215E+01 0.179E-04 0.643E-04 0.422E-04
-.426E+01 -.286E+02 0.465E+02 0.383E+01 0.297E+02 -.488E+02 0.102E-01 -.118E+01 0.284E+01 0.274E-04 0.698E-04 -.149E-04
-.373E+02 -.349E+02 -.190E+02 0.391E+02 0.365E+02 0.208E+02 -.201E+01 -.166E+01 -.176E+01 -.264E-04 0.539E-04 -.352E-05
0.309E+02 -.317E+02 -.340E+01 -.334E+02 0.301E+02 0.509E+01 0.301E+01 0.286E+01 -.227E+01 0.629E-04 0.197E-03 -.324E-06
-----------------------------------------------------------------------------------------------
0.185E+01 -.178E+02 -.128E+02 -.639E-13 -.355E-14 0.595E-13 -.186E+01 0.178E+02 0.128E+02 0.109E-02 -.733E-03 0.848E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70127 2.27718 4.90946 0.111773 -0.122313 -0.094205
5.56368 4.72909 4.15093 0.736901 -0.638299 -0.214513
3.22924 3.53261 6.75962 -0.042740 0.049409 0.172086
3.53469 5.78177 5.28450 0.398451 -0.326499 -0.012970
3.30191 2.23573 5.75627 -0.145526 0.005670 0.109468
5.99335 3.19530 4.49091 -0.057618 0.068988 -0.074650
2.93875 5.15393 6.69114 0.121871 -0.108591 -0.199766
4.96114 6.19831 4.45389 -0.692977 -0.189333 0.259964
3.28154 0.99496 6.56863 0.031434 -0.017352 0.059458
2.14399 2.27052 4.82228 0.009842 -0.008827 -0.101340
6.53262 2.64028 3.23999 0.190421 -0.209630 -0.139434
6.97763 3.22077 5.60673 0.045510 -0.084671 0.044571
1.47069 5.37892 6.71614 -0.000881 0.057163 -0.058993
3.61190 5.77202 7.86526 0.019541 0.015720 -0.021181
3.76827 8.02455 4.62011 -0.665450 0.368101 0.293072
4.90060 6.80452 3.07101 -0.425110 -0.061098 0.496538
5.89902 6.98963 5.30523 -0.173886 -0.040379 0.066356
3.29058 7.52509 4.99849 0.538443 1.241941 -0.584459
-----------------------------------------------------------------------------------
total drift: -0.001590 -0.005683 0.000511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5199872890 eV
energy without entropy= -90.5491450794 energy(sigma->0) = -90.52970655
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.978 0.005 4.219
2 1.234 2.999 0.005 4.238
3 1.238 2.971 0.005 4.215
4 1.237 2.962 0.005 4.204
5 0.673 0.964 0.310 1.948
6 0.673 0.967 0.317 1.957
7 0.672 0.954 0.302 1.928
8 0.670 0.930 0.296 1.896
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.148 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.15 15.73 1.25 26.13
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.607
User time (sec): 159.787
System time (sec): 0.820
Elapsed time (sec): 160.748
Maximum memory used (kb): 893312.
Average memory used (kb): N/A
Minor page faults: 143338
Major page faults: 0
Voluntary context switches: 3066