./iterations/neb0_image04_iter195_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 05:35:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.253 0.488- 6 1.64 5 1.64
2 0.544 0.501 0.416- 6 1.63 8 1.65
3 0.294 0.350 0.676- 7 1.63 5 1.64
4 0.283 0.588 0.564- 18 0.97 7 1.65
5 0.326 0.229 0.571- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.592 0.347 0.444- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.254 0.506 0.704- 14 1.48 13 1.49 3 1.63 4 1.65
8 0.563 0.663 0.399- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.340 0.105 0.650- 5 1.48
10 0.216 0.219 0.471- 5 1.49
11 0.648 0.290 0.317- 6 1.49
12 0.694 0.345 0.554- 6 1.50
13 0.110 0.517 0.743- 7 1.49
14 0.341 0.556 0.813- 7 1.48
15 0.434 0.733 0.421- 8 1.49
16 0.610 0.691 0.260- 8 1.49
17 0.664 0.712 0.498- 8 1.50
18 0.231 0.666 0.539- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465347460 0.253022780 0.488331780
0.544471910 0.500600340 0.416298670
0.293604850 0.350484720 0.676404210
0.283121980 0.588461120 0.564271690
0.325508530 0.229482890 0.571031730
0.592449290 0.346812810 0.443656450
0.253602790 0.506483380 0.704442100
0.563479430 0.663112690 0.399274070
0.340277530 0.104713490 0.650088410
0.215848340 0.218815080 0.471296420
0.647902860 0.290166270 0.316995690
0.694010240 0.345215330 0.553832030
0.110180170 0.517037600 0.743453400
0.341450880 0.556156310 0.813307680
0.433957930 0.732859080 0.420641450
0.609633470 0.691139740 0.260073950
0.664476460 0.711903260 0.498284490
0.230761890 0.666050970 0.539373890
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)
0.46534746 0.25302278 0.48833178
0.54447191 0.50060034 0.41629867
0.29360485 0.35048472 0.67640421
0.28312198 0.58846112 0.56427169
0.32550853 0.22948289 0.57103173
0.59244929 0.34681281 0.44365645
0.25360279 0.50648338 0.70444210
0.56347943 0.66311269 0.39927407
0.34027753 0.10471349 0.65008841
0.21584834 0.21881508 0.47129642
0.64790286 0.29016627 0.31699569
0.69401024 0.34521533 0.55383203
0.11018017 0.51703760 0.74345340
0.34145088 0.55615631 0.81330768
0.43395793 0.73285908 0.42064145
0.60963347 0.69113974 0.26007395
0.66447646 0.71190326 0.49828449
0.23076189 0.66605097 0.53937389
position of ions in cartesian coordinates (Angst):
4.65347460 2.53022780 4.88331780
5.44471910 5.00600340 4.16298670
2.93604850 3.50484720 6.76404210
2.83121980 5.88461120 5.64271690
3.25508530 2.29482890 5.71031730
5.92449290 3.46812810 4.43656450
2.53602790 5.06483380 7.04442100
5.63479430 6.63112690 3.99274070
3.40277530 1.04713490 6.50088410
2.15848340 2.18815080 4.71296420
6.47902860 2.90166270 3.16995690
6.94010240 3.45215330 5.53832030
1.10180170 5.17037600 7.43453400
3.41450880 5.56156310 8.13307680
4.33957930 7.32859080 4.20641450
6.09633470 6.91139740 2.60073950
6.64476460 7.11903260 4.98284490
2.30761890 6.66050970 5.39373890
--------------------------------------------------------------------------------------------------------
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 1344
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 : 640
total energy-change (2. order) : 0.3631653E+03 (-0.1435681E+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 = 933.84179768
-Hartree energ DENC = -2727.22054679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89933247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00099287
eigenvalues EBANDS = -276.08105544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.16533879 eV
energy without entropy = 363.16434592 energy(sigma->0) = 363.16500783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3620847E+03 (-0.3492705E+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 = 933.84179768
-Hartree energ DENC = -2727.22054679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89933247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00308998
eigenvalues EBANDS = -638.16786519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.08062615 eV
energy without entropy = 1.07753617 energy(sigma->0) = 1.07959616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9722625E+02 (-0.9693045E+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 = 933.84179768
-Hartree energ DENC = -2727.22054679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89933247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02294824
eigenvalues EBANDS = -735.41397615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.14562656 eV
energy without entropy = -96.16857480 energy(sigma->0) = -96.15327597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4134129E+01 (-0.4124268E+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 = 933.84179768
-Hartree energ DENC = -2727.22054679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89933247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02716290
eigenvalues EBANDS = -739.55232024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27975599 eV
energy without entropy = -100.30691889 energy(sigma->0) = -100.28881029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7841242E-01 (-0.7838498E-01)
number of electron 49.9999888 magnetization
augmentation part 2.6852197 magnetization
Broyden mixing:
rms(total) = 0.22345E+01 rms(broyden)= 0.22335E+01
rms(prec ) = 0.27482E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2727.22054679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89933247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02690429
eigenvalues EBANDS = -739.63047405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35816841 eV
energy without entropy = -100.38507270 energy(sigma->0) = -100.36713650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8707351E+01 (-0.3111369E+01)
number of electron 49.9999907 magnetization
augmentation part 2.1212360 magnetization
Broyden mixing:
rms(total) = 0.11651E+01 rms(broyden)= 0.11648E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2831.53631635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64777308
PAW double counting = 3116.66043041 -3055.09708970
entropy T*S EENTRO = 0.02537283
eigenvalues EBANDS = -631.82793639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65081725 eV
energy without entropy = -91.67619008 energy(sigma->0) = -91.65927486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8620732E+00 (-0.1792891E+00)
number of electron 49.9999910 magnetization
augmentation part 2.0372030 magnetization
Broyden mixing:
rms(total) = 0.48275E+00 rms(broyden)= 0.48268E+00
rms(prec ) = 0.59329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
1.1315 1.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2858.64129184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76225619
PAW double counting = 4744.70928866 -4683.26905813
entropy T*S EENTRO = 0.02650336
eigenvalues EBANDS = -605.85339121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78874409 eV
energy without entropy = -90.81524745 energy(sigma->0) = -90.79757854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4091675E+00 (-0.5673206E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0577596 magnetization
Broyden mixing:
rms(total) = 0.16764E+00 rms(broyden)= 0.16760E+00
rms(prec ) = 0.23604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
2.1513 1.0915 1.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2874.91779435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05372998
PAW double counting = 5483.06956312 -5421.64450678
entropy T*S EENTRO = 0.02478228
eigenvalues EBANDS = -590.44229976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37957663 eV
energy without entropy = -90.40435891 energy(sigma->0) = -90.38783739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9246297E-01 (-0.1210016E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0625644 magnetization
Broyden mixing:
rms(total) = 0.51566E-01 rms(broyden)= 0.51508E-01
rms(prec ) = 0.10202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
2.2738 1.1310 1.1310 0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2890.07207307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99721817
PAW double counting = 5773.44325280 -5712.06830602
entropy T*S EENTRO = 0.02635705
eigenvalues EBANDS = -576.09051147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28711366 eV
energy without entropy = -90.31347071 energy(sigma->0) = -90.29589934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.1167550E-01 (-0.3593046E-02)
number of electron 49.9999908 magnetization
augmentation part 2.0558750 magnetization
Broyden mixing:
rms(total) = 0.37438E-01 rms(broyden)= 0.37422E-01
rms(prec ) = 0.74052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
2.2322 1.4329 0.9127 1.0218 1.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2896.12616444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27563230
PAW double counting = 5814.03430996 -5752.67369530
entropy T*S EENTRO = 0.02632618
eigenvalues EBANDS = -570.28879574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27543816 eV
energy without entropy = -90.30176434 energy(sigma->0) = -90.28421355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2505453E-02 (-0.1567733E-02)
number of electron 49.9999909 magnetization
augmentation part 2.0546686 magnetization
Broyden mixing:
rms(total) = 0.34336E-01 rms(broyden)= 0.34254E-01
rms(prec ) = 0.64827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
2.3219 2.3219 1.0618 1.0618 0.7745 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2899.75189920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35671643
PAW double counting = 5790.11945080 -5728.73685697
entropy T*S EENTRO = 0.02452452
eigenvalues EBANDS = -566.76682807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27794362 eV
energy without entropy = -90.30246814 energy(sigma->0) = -90.28611846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1755606E-03 (-0.5705115E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0537331 magnetization
Broyden mixing:
rms(total) = 0.13057E-01 rms(broyden)= 0.12995E-01
rms(prec ) = 0.30238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
2.6135 2.6135 1.1760 1.1760 0.9665 0.7585 0.7585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2903.53856369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47049078
PAW double counting = 5781.88896823 -5720.49618896
entropy T*S EENTRO = 0.02558341
eigenvalues EBANDS = -563.10535783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27811918 eV
energy without entropy = -90.30370259 energy(sigma->0) = -90.28664698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4570846E-02 (-0.3816705E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0554382 magnetization
Broyden mixing:
rms(total) = 0.11643E-01 rms(broyden)= 0.11638E-01
rms(prec ) = 0.22419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
2.9239 2.5537 1.4921 1.1188 1.1188 0.9018 0.7386 0.7386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2905.13863225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46983748
PAW double counting = 5760.69360431 -5699.28083847
entropy T*S EENTRO = 0.02486835
eigenvalues EBANDS = -561.52847832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28269002 eV
energy without entropy = -90.30755837 energy(sigma->0) = -90.29097947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3093276E-02 (-0.8318380E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0549626 magnetization
Broyden mixing:
rms(total) = 0.68786E-02 rms(broyden)= 0.68509E-02
rms(prec ) = 0.13178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
4.3943 2.6479 2.1849 1.1333 1.1333 1.0362 0.9480 0.7463 0.7463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2906.57392819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50223843
PAW double counting = 5760.10186201 -5698.68890476
entropy T*S EENTRO = 0.02554424
eigenvalues EBANDS = -560.12954389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28578330 eV
energy without entropy = -90.31132754 energy(sigma->0) = -90.29429804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3731787E-02 (-0.7557242E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0540773 magnetization
Broyden mixing:
rms(total) = 0.34986E-02 rms(broyden)= 0.34973E-02
rms(prec ) = 0.63352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6680
4.9257 2.6546 2.3036 1.0684 1.0684 1.1111 1.1111 0.9589 0.7392 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2907.43367226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50665297
PAW double counting = 5755.73185649 -5694.31944246
entropy T*S EENTRO = 0.02537488
eigenvalues EBANDS = -559.27723358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28951508 eV
energy without entropy = -90.31488997 energy(sigma->0) = -90.29797338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1560935E-02 (-0.2900774E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0541555 magnetization
Broyden mixing:
rms(total) = 0.22776E-02 rms(broyden)= 0.22767E-02
rms(prec ) = 0.42973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
5.5252 2.7437 2.2598 1.3032 1.3032 1.1718 1.1718 0.7430 0.7430 1.0117
0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2907.59590039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50543265
PAW double counting = 5756.04027225 -5694.62763938
entropy T*S EENTRO = 0.02538165
eigenvalues EBANDS = -559.11557168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29107602 eV
energy without entropy = -90.31645767 energy(sigma->0) = -90.29953657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1446853E-02 (-0.1914149E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0546797 magnetization
Broyden mixing:
rms(total) = 0.17149E-02 rms(broyden)= 0.17117E-02
rms(prec ) = 0.27397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7753
5.9920 2.7032 2.7032 1.9553 1.1676 1.1676 1.1345 1.1345 0.7420 0.7420
0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2907.55044334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49598749
PAW double counting = 5755.16069410 -5693.74726402
entropy T*S EENTRO = 0.02525540
eigenvalues EBANDS = -559.15370138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29252287 eV
energy without entropy = -90.31777827 energy(sigma->0) = -90.30094134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5851206E-03 (-0.5904020E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0544363 magnetization
Broyden mixing:
rms(total) = 0.11843E-02 rms(broyden)= 0.11841E-02
rms(prec ) = 0.16872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8465
6.7215 3.3313 2.3931 2.3931 1.2924 1.2924 1.1729 1.1729 0.7434 0.7434
0.9474 0.9004 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2907.62232695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49832166
PAW double counting = 5757.92386420 -5696.51153243
entropy T*S EENTRO = 0.02527891
eigenvalues EBANDS = -559.08366225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29310799 eV
energy without entropy = -90.31838690 energy(sigma->0) = -90.30153430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2149373E-03 (-0.4327664E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0543467 magnetization
Broyden mixing:
rms(total) = 0.87505E-03 rms(broyden)= 0.87440E-03
rms(prec ) = 0.12300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8389
7.0700 3.7444 2.5840 2.2310 1.4086 1.0776 1.0776 0.7425 0.7425 1.0929
1.0929 1.0074 1.0074 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2907.58385184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49554323
PAW double counting = 5757.43889789 -5696.02617468
entropy T*S EENTRO = 0.02529037
eigenvalues EBANDS = -559.11997678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29332293 eV
energy without entropy = -90.31861330 energy(sigma->0) = -90.30175306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7506993E-04 (-0.7863099E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0543709 magnetization
Broyden mixing:
rms(total) = 0.39316E-03 rms(broyden)= 0.39225E-03
rms(prec ) = 0.59460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
7.3941 3.8863 2.4769 2.3435 1.2817 1.2817 1.3121 1.3121 1.1663 1.1663
0.7427 0.7427 0.9249 0.9249 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2907.58275001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49595878
PAW double counting = 5757.78344168 -5696.37073114
entropy T*S EENTRO = 0.02531323
eigenvalues EBANDS = -559.12157942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29339800 eV
energy without entropy = -90.31871123 energy(sigma->0) = -90.30183574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.7435101E-04 (-0.1937265E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0544301 magnetization
Broyden mixing:
rms(total) = 0.61819E-03 rms(broyden)= 0.61777E-03
rms(prec ) = 0.80701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8999
7.5570 4.4960 2.4966 2.4966 1.8708 1.8708 1.0393 1.0393 1.1312 1.1312
0.7427 0.7427 1.0064 1.0064 0.8903 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2907.56001242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49504055
PAW double counting = 5757.20026561 -5695.78733792
entropy T*S EENTRO = 0.02530851
eigenvalues EBANDS = -559.14368556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29347235 eV
energy without entropy = -90.31878086 energy(sigma->0) = -90.30190852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.3312750E-04 (-0.6004943E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0544519 magnetization
Broyden mixing:
rms(total) = 0.47130E-03 rms(broyden)= 0.47122E-03
rms(prec ) = 0.60405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8545
7.6650 4.6153 2.6130 2.6130 1.9753 1.5068 1.0160 1.0160 1.1264 1.1264
0.7427 0.7427 1.0792 1.0792 0.8949 0.8949 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2907.56006706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49522577
PAW double counting = 5757.06163485 -5695.64872634
entropy T*S EENTRO = 0.02530745
eigenvalues EBANDS = -559.14382902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29350548 eV
energy without entropy = -90.31881293 energy(sigma->0) = -90.30194129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4421924E-05 (-0.3674425E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0544519 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 933.84179768
-Hartree energ DENC = -2907.56660050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49559601
PAW double counting = 5757.17568507 -5695.76288174
entropy T*S EENTRO = 0.02530724
eigenvalues EBANDS = -559.13756485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29350990 eV
energy without entropy = -90.31881714 energy(sigma->0) = -90.30194565
--------------------------------------------------------------------------------------------------------
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 -79.6382 2 -79.5686 3 -79.6115 4 -79.5410 5 -93.0589
6 -93.0838 7 -92.8969 8 -92.6241 9 -39.6223 10 -39.5937
11 -39.5864 12 -39.5840 13 -39.4910 14 -39.3981 15 -39.5691
16 -39.5371 17 -39.5936 18 -43.9718
E-fermi : -5.6815 XC(G=0): -2.6560 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1880 2.00000
2 -23.9038 2.00000
3 -23.5853 2.00000
4 -23.2742 2.00000
5 -14.0900 2.00000
6 -13.4058 2.00000
7 -12.5291 2.00000
8 -11.5056 2.00000
9 -10.4106 2.00000
10 -9.8510 2.00000
11 -9.3087 2.00000
12 -9.2920 2.00000
13 -8.7890 2.00000
14 -8.7308 2.00000
15 -8.3682 2.00000
16 -8.0559 2.00000
17 -7.8188 2.00000
18 -7.2716 2.00000
19 -7.1836 2.00000
20 -7.0700 2.00000
21 -6.6948 2.00000
22 -6.3471 2.00003
23 -6.1729 2.00280
24 -5.8807 2.04936
25 -5.8293 1.94545
26 -0.0626 0.00000
27 0.2054 0.00000
28 0.5072 0.00000
29 0.6522 0.00000
30 0.9648 0.00000
31 1.1802 0.00000
32 1.4129 0.00000
33 1.5124 0.00000
34 1.6010 0.00000
35 1.8008 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1886 2.00000
2 -23.9042 2.00000
3 -23.5857 2.00000
4 -23.2748 2.00000
5 -14.0902 2.00000
6 -13.4061 2.00000
7 -12.5294 2.00000
8 -11.5065 2.00000
9 -10.4092 2.00000
10 -9.8519 2.00000
11 -9.3120 2.00000
12 -9.2919 2.00000
13 -8.7885 2.00000
14 -8.7300 2.00000
15 -8.3685 2.00000
16 -8.0572 2.00000
17 -7.8195 2.00000
18 -7.2715 2.00000
19 -7.1840 2.00000
20 -7.0720 2.00000
21 -6.6956 2.00000
22 -6.3492 2.00002
23 -6.1741 2.00273
24 -5.8769 2.04514
25 -5.8350 1.96258
26 0.1277 0.00000
27 0.2637 0.00000
28 0.4868 0.00000
29 0.5794 0.00000
30 0.8930 0.00000
31 1.0222 0.00000
32 1.3456 0.00000
33 1.4273 0.00000
34 1.6201 0.00000
35 1.7103 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1884 2.00000
2 -23.9041 2.00000
3 -23.5858 2.00000
4 -23.2749 2.00000
5 -14.0898 2.00000
6 -13.4061 2.00000
7 -12.5309 2.00000
8 -11.5064 2.00000
9 -10.4056 2.00000
10 -9.8536 2.00000
11 -9.3108 2.00000
12 -9.2970 2.00000
13 -8.7889 2.00000
14 -8.7249 2.00000
15 -8.3699 2.00000
16 -8.0580 2.00000
17 -7.8237 2.00000
18 -7.2679 2.00000
19 -7.1852 2.00000
20 -7.0718 2.00000
21 -6.6947 2.00000
22 -6.3432 2.00003
23 -6.1782 2.00249
24 -5.8819 2.05065
25 -5.8262 1.93551
26 0.0058 0.00000
27 0.2740 0.00000
28 0.4874 0.00000
29 0.6914 0.00000
30 0.9083 0.00000
31 1.0536 0.00000
32 1.1547 0.00000
33 1.5664 0.00000
34 1.7087 0.00000
35 1.7716 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1886 2.00000
2 -23.9041 2.00000
3 -23.5857 2.00000
4 -23.2749 2.00000
5 -14.0903 2.00000
6 -13.4060 2.00000
7 -12.5295 2.00000
8 -11.5063 2.00000
9 -10.4105 2.00000
10 -9.8515 2.00000
11 -9.3092 2.00000
12 -9.2926 2.00000
13 -8.7891 2.00000
14 -8.7312 2.00000
15 -8.3683 2.00000
16 -8.0576 2.00000
17 -7.8192 2.00000
18 -7.2719 2.00000
19 -7.1843 2.00000
20 -7.0710 2.00000
21 -6.6957 2.00000
22 -6.3473 2.00003
23 -6.1738 2.00274
24 -5.8808 2.04955
25 -5.8309 1.95036
26 -0.0044 0.00000
27 0.2293 0.00000
28 0.5628 0.00000
29 0.7095 0.00000
30 0.7259 0.00000
31 1.2563 0.00000
32 1.3382 0.00000
33 1.4573 0.00000
34 1.6035 0.00000
35 1.6831 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1884 2.00000
2 -23.9041 2.00000
3 -23.5857 2.00000
4 -23.2749 2.00000
5 -14.0898 2.00000
6 -13.4061 2.00000
7 -12.5309 2.00000
8 -11.5065 2.00000
9 -10.4039 2.00000
10 -9.8542 2.00000
11 -9.3137 2.00000
12 -9.2962 2.00000
13 -8.7879 2.00000
14 -8.7234 2.00000
15 -8.3698 2.00000
16 -8.0587 2.00000
17 -7.8238 2.00000
18 -7.2672 2.00000
19 -7.1849 2.00000
20 -7.0732 2.00000
21 -6.6947 2.00000
22 -6.3448 2.00003
23 -6.1785 2.00247
24 -5.8775 2.04580
25 -5.8308 1.95004
26 0.1882 0.00000
27 0.3276 0.00000
28 0.5213 0.00000
29 0.5963 0.00000
30 0.8265 0.00000
31 1.0436 0.00000
32 1.2053 0.00000
33 1.3907 0.00000
34 1.4412 0.00000
35 1.6969 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1884 2.00000
2 -23.9042 2.00000
3 -23.5856 2.00000
4 -23.2749 2.00000
5 -14.0898 2.00000
6 -13.4060 2.00000
7 -12.5309 2.00000
8 -11.5063 2.00000
9 -10.4052 2.00000
10 -9.8539 2.00000
11 -9.3108 2.00000
12 -9.2972 2.00000
13 -8.7885 2.00000
14 -8.7248 2.00000
15 -8.3695 2.00000
16 -8.0590 2.00000
17 -7.8236 2.00000
18 -7.2674 2.00000
19 -7.1848 2.00000
20 -7.0721 2.00000
21 -6.6946 2.00000
22 -6.3428 2.00003
23 -6.1786 2.00247
24 -5.8816 2.05035
25 -5.8271 1.93857
26 0.0281 0.00000
27 0.3140 0.00000
28 0.5397 0.00000
29 0.6952 0.00000
30 0.8830 0.00000
31 0.9894 0.00000
32 1.3102 0.00000
33 1.4538 0.00000
34 1.5341 0.00000
35 1.6290 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1886 2.00000
2 -23.9042 2.00000
3 -23.5855 2.00000
4 -23.2749 2.00000
5 -14.0902 2.00000
6 -13.4061 2.00000
7 -12.5295 2.00000
8 -11.5065 2.00000
9 -10.4088 2.00000
10 -9.8522 2.00000
11 -9.3121 2.00000
12 -9.2919 2.00000
13 -8.7881 2.00000
14 -8.7297 2.00000
15 -8.3683 2.00000
16 -8.0581 2.00000
17 -7.8194 2.00000
18 -7.2708 2.00000
19 -7.1840 2.00000
20 -7.0724 2.00000
21 -6.6955 2.00000
22 -6.3487 2.00003
23 -6.1741 2.00273
24 -5.8764 2.04454
25 -5.8358 1.96489
26 0.1229 0.00000
27 0.2992 0.00000
28 0.5586 0.00000
29 0.6900 0.00000
30 0.9142 0.00000
31 0.9833 0.00000
32 1.2386 0.00000
33 1.3706 0.00000
34 1.5181 0.00000
35 1.6436 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1881 2.00000
2 -23.9038 2.00000
3 -23.5853 2.00000
4 -23.2745 2.00000
5 -14.0896 2.00000
6 -13.4058 2.00000
7 -12.5307 2.00000
8 -11.5061 2.00000
9 -10.4034 2.00000
10 -9.8542 2.00000
11 -9.3135 2.00000
12 -9.2961 2.00000
13 -8.7872 2.00000
14 -8.7231 2.00000
15 -8.3691 2.00000
16 -8.0592 2.00000
17 -7.8234 2.00000
18 -7.2661 2.00000
19 -7.1839 2.00000
20 -7.0729 2.00000
21 -6.6939 2.00000
22 -6.3437 2.00003
23 -6.1785 2.00248
24 -5.8767 2.04487
25 -5.8312 1.95122
26 0.1749 0.00000
27 0.3611 0.00000
28 0.5784 0.00000
29 0.6214 0.00000
30 0.8940 0.00000
31 1.0936 0.00000
32 1.1848 0.00000
33 1.3412 0.00000
34 1.4914 0.00000
35 1.6150 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
13.673 -16.753 -0.034 -0.018 0.006 0.043 0.023 -0.007
-16.753 20.557 0.043 0.023 -0.007 -0.055 -0.030 0.009
-0.034 0.043 -10.243 0.020 -0.051 12.652 -0.027 0.069
-0.018 0.023 0.020 -10.238 0.059 -0.027 12.645 -0.079
0.006 -0.007 -0.051 0.059 -10.330 0.069 -0.079 12.768
0.043 -0.055 12.652 -0.027 0.069 -15.546 0.036 -0.092
0.023 -0.030 -0.027 12.645 -0.079 0.036 -15.537 0.106
-0.007 0.009 0.069 -0.079 12.768 -0.092 0.106 -15.702
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.117 0.063 -0.021 0.047 0.026 -0.008
0.576 0.139 0.110 0.060 -0.019 0.021 0.012 -0.004
0.117 0.110 2.281 -0.043 0.103 0.288 -0.028 0.070
0.063 0.060 -0.043 2.282 -0.117 -0.028 0.283 -0.081
-0.021 -0.019 0.103 -0.117 2.460 0.070 -0.081 0.408
0.047 0.021 0.288 -0.028 0.070 0.041 -0.008 0.020
0.026 0.012 -0.028 0.283 -0.081 -0.008 0.041 -0.023
-0.008 -0.004 0.070 -0.081 0.408 0.020 -0.023 0.076
------------------------ 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 166.15125 1058.73487 -291.04644 -38.34591 -149.85604 -615.13340
Hartree 917.09605 1455.39522 535.09036 -16.93664 -91.08397 -448.53052
E(xc) -204.38451 -203.45932 -204.54411 -0.09915 -0.20135 -0.35189
Local -1670.81167 -3058.08872 -837.73280 45.62826 231.83585 1053.14671
n-local 15.57079 15.80341 16.54930 -0.73481 -0.04166 0.60210
augment 7.88999 6.18258 8.06415 0.71342 0.47581 0.27458
Kinetic 758.17576 715.20483 763.12760 9.82209 8.72902 9.61773
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7792870 -2.6940753 -2.9588782 0.0472595 -0.1423448 -0.3746832
in kB -4.4529106 -4.3163864 -4.7406476 0.0757181 -0.2280616 -0.6003089
external PRESSURE = -4.5033149 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
-----------------------------------------------------------------------------------------------
-.482E+02 0.168E+03 0.639E+02 0.506E+02 -.182E+03 -.714E+02 -.231E+01 0.140E+02 0.756E+01 0.767E-04 -.138E-02 -.153E-03
-.530E+02 -.553E+02 0.889E+02 0.394E+02 0.539E+02 -.911E+02 0.137E+02 0.133E+01 0.219E+01 0.652E-03 0.364E-05 0.106E-03
0.685E+02 0.828E+02 -.163E+03 -.667E+02 -.899E+02 0.179E+03 -.183E+01 0.696E+01 -.153E+02 -.148E-03 -.845E-03 -.804E-04
0.560E+02 -.126E+03 0.558E+02 -.281E+02 0.110E+03 -.732E+02 -.280E+02 0.165E+02 0.173E+02 -.956E-04 0.205E-03 -.231E-03
0.907E+02 0.152E+03 0.310E+01 -.931E+02 -.155E+03 -.354E+01 0.243E+01 0.278E+01 0.371E+00 -.146E-03 -.574E-03 -.218E-04
-.160E+03 0.669E+02 0.399E+02 0.164E+03 -.677E+02 -.403E+02 -.370E+01 0.747E+00 0.388E+00 0.700E-03 -.141E-02 0.122E-03
0.817E+02 -.711E+02 -.153E+03 -.830E+02 0.733E+02 0.155E+03 0.118E+01 -.213E+01 -.218E+01 -.526E-04 0.191E-03 -.387E-04
-.525E+02 -.145E+03 0.469E+02 0.529E+02 0.149E+03 -.476E+02 -.484E+00 -.362E+01 0.665E+00 0.201E-03 0.150E-02 -.155E-03
0.355E+01 0.446E+02 -.249E+02 -.323E+01 -.473E+02 0.266E+02 -.329E+00 0.268E+01 -.171E+01 -.197E-04 -.118E-03 -.272E-04
0.411E+02 0.198E+02 0.304E+02 -.435E+02 -.200E+02 -.326E+02 0.233E+01 0.219E+00 0.214E+01 -.264E-04 -.103E-03 -.916E-05
-.286E+02 0.223E+02 0.407E+02 0.297E+02 -.234E+02 -.433E+02 -.116E+01 0.118E+01 0.267E+01 0.951E-04 -.187E-03 -.171E-05
-.434E+02 0.803E+01 -.277E+02 0.454E+02 -.806E+01 0.299E+02 -.209E+01 0.388E-01 -.228E+01 0.111E-03 -.115E-03 -.765E-05
0.455E+02 -.889E+01 -.243E+02 -.486E+02 0.908E+01 0.251E+02 0.302E+01 -.210E+00 -.835E+00 -.137E-03 0.790E-05 0.623E-04
-.159E+02 -.212E+02 -.454E+02 0.178E+02 0.222E+02 0.478E+02 -.189E+01 -.107E+01 -.234E+01 0.505E-04 0.962E-04 0.961E-04
0.178E+02 -.358E+02 0.985E+01 -.205E+02 0.373E+02 -.941E+01 0.274E+01 -.143E+01 -.479E+00 0.924E-05 0.208E-03 0.191E-04
-.166E+02 -.193E+02 0.391E+02 0.176E+02 0.199E+02 -.420E+02 -.931E+00 -.577E+00 0.289E+01 0.324E-04 0.180E-03 -.259E-04
-.318E+02 -.255E+02 -.191E+02 0.339E+02 0.265E+02 0.211E+02 -.206E+01 -.999E+00 -.204E+01 -.340E-04 0.134E-03 -.358E-04
0.600E+02 -.860E+02 0.280E+02 -.644E+02 0.926E+02 -.303E+02 0.436E+01 -.670E+01 0.236E+01 0.117E-03 -.581E-04 0.699E-04
-----------------------------------------------------------------------------------------------
0.151E+02 -.297E+02 -.113E+02 0.284E-13 -.142E-13 0.497E-13 -.151E+02 0.297E+02 0.114E+02 0.138E-02 -.227E-02 -.311E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65347 2.53023 4.88332 0.084974 0.089423 -0.003945
5.44472 5.00600 4.16299 0.036211 -0.112875 -0.002364
2.93605 3.50485 6.76404 0.048183 -0.160638 0.055632
2.83122 5.88461 5.64272 -0.090266 0.074939 -0.050555
3.25509 2.29483 5.71032 0.071009 0.016767 -0.077445
5.92449 3.46813 4.43656 -0.001695 0.000960 0.003052
2.53603 5.06483 7.04442 -0.078229 0.138969 0.083594
5.63479 6.63113 3.99274 0.012579 -0.016890 -0.033299
3.40278 1.04713 6.50088 -0.004073 -0.041187 0.021749
2.15848 2.18815 4.71296 -0.063757 -0.012830 -0.030740
6.47903 2.90166 3.16996 -0.042296 0.007429 0.101890
6.94010 3.45215 5.53832 -0.065505 0.009430 -0.088656
1.10180 5.17038 7.43453 -0.036728 -0.019991 -0.014170
3.41451 5.56156 8.13308 0.040600 -0.011035 0.048278
4.33958 7.32859 4.20641 0.062305 0.035474 -0.038551
6.09633 6.91140 2.60074 0.080929 0.021287 0.009988
6.64476 7.11903 4.98284 -0.016872 0.021639 -0.048562
2.30762 6.66051 5.39374 -0.037371 -0.040871 0.064104
-----------------------------------------------------------------------------------
total drift: -0.010024 -0.000532 0.025808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2935099007 eV
energy without entropy= -90.3188171408 energy(sigma->0) = -90.30194565
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.978 0.004 4.216
2 1.231 2.982 0.004 4.217
3 1.234 2.985 0.005 4.223
4 1.243 2.956 0.010 4.209
5 0.670 0.958 0.311 1.939
6 0.667 0.952 0.311 1.930
7 0.674 0.966 0.306 1.947
8 0.686 0.976 0.205 1.867
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.76 1.16 26.08
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): 161.895
User time (sec): 160.595
System time (sec): 1.300
Elapsed time (sec): 162.143
Maximum memory used (kb): 890140.
Average memory used (kb): N/A
Minor page faults: 139246
Major page faults: 0
Voluntary context switches: 4680