./iterations/neb0_image07_iter214_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:28:53
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 0.474 0.229 0.496- 5 1.64 6 1.65
2 0.597 0.461 0.424- 6 1.64 8 1.64
3 0.308 0.349 0.677- 7 1.65 5 1.65
4 0.352 0.549 0.502- 7 1.65 8 1.65
5 0.334 0.217 0.581- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.301 0.452- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.291 0.511 0.651- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.590 0.434- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.344 0.098 0.670- 5 1.48
10 0.222 0.205 0.484- 5 1.49
11 0.660 0.234 0.327- 6 1.49
12 0.715 0.288 0.563- 6 1.49
13 0.148 0.550 0.649- 7 1.49
14 0.368 0.580 0.758- 7 1.49
15 0.343 0.919 0.502- 18 0.75
16 0.470 0.636 0.295- 8 1.48
17 0.559 0.693 0.522- 8 1.49
18 0.314 0.862 0.542- 15 0.75
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)
0.474115630 0.228696700 0.496114710
0.597426090 0.461427830 0.424023420
0.308469680 0.348731750 0.676753120
0.351596040 0.548880720 0.502474750
0.334217440 0.216646680 0.581220090
0.615698540 0.300645090 0.452390820
0.291098710 0.510647250 0.650904140
0.496182520 0.590485650 0.434128800
0.343758460 0.098434780 0.670409660
0.221741880 0.205072860 0.483921210
0.660245980 0.233969380 0.326836680
0.715163260 0.288187680 0.562793950
0.147870710 0.550400190 0.649121250
0.367524770 0.579837170 0.758448970
0.342653780 0.918688290 0.502452480
0.469534910 0.636313940 0.295426490
0.558754470 0.693435180 0.521509110
0.314033030 0.862016670 0.542128130
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)
0.47411563 0.22869670 0.49611471
0.59742609 0.46142783 0.42402342
0.30846968 0.34873175 0.67675312
0.35159604 0.54888072 0.50247475
0.33421744 0.21664668 0.58122009
0.61569854 0.30064509 0.45239082
0.29109871 0.51064725 0.65090414
0.49618252 0.59048565 0.43412880
0.34375846 0.09843478 0.67040966
0.22174188 0.20507286 0.48392121
0.66024598 0.23396938 0.32683668
0.71516326 0.28818768 0.56279395
0.14787071 0.55040019 0.64912125
0.36752477 0.57983717 0.75844897
0.34265378 0.91868829 0.50245248
0.46953491 0.63631394 0.29542649
0.55875447 0.69343518 0.52150911
0.31403303 0.86201667 0.54212813
position of ions in cartesian coordinates (Angst):
4.74115630 2.28696700 4.96114710
5.97426090 4.61427830 4.24023420
3.08469680 3.48731750 6.76753120
3.51596040 5.48880720 5.02474750
3.34217440 2.16646680 5.81220090
6.15698540 3.00645090 4.52390820
2.91098710 5.10647250 6.50904140
4.96182520 5.90485650 4.34128800
3.43758460 0.98434780 6.70409660
2.21741880 2.05072860 4.83921210
6.60245980 2.33969380 3.26836680
7.15163260 2.88187680 5.62793950
1.47870710 5.50400190 6.49121250
3.67524770 5.79837170 7.58448970
3.42653780 9.18688290 5.02452480
4.69534910 6.36313940 2.95426490
5.58754470 6.93435180 5.21509110
3.14033030 8.62016670 5.42128130
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4064 (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) : 0.3708633E+03 (-0.1432090E+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 = 1094.93160360
-Hartree energ DENC = -2886.97155806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12621872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00140400
eigenvalues EBANDS = -269.94641448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.86326378 eV
energy without entropy = 370.86466778 energy(sigma->0) = 370.86373178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3672290E+03 (-0.3551820E+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 = 1094.93160360
-Hartree energ DENC = -2886.97155806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12621872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01194622
eigenvalues EBANDS = -637.18875906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.63426942 eV
energy without entropy = 3.62232320 energy(sigma->0) = 3.63028735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1002267E+03 (-0.9993041E+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 = 1094.93160360
-Hartree energ DENC = -2886.97155806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12621872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01512639
eigenvalues EBANDS = -737.41865186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.59244321 eV
energy without entropy = -96.60756960 energy(sigma->0) = -96.59748534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4486970E+01 (-0.4475006E+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 = 1094.93160360
-Hartree energ DENC = -2886.97155806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12621872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01856703
eigenvalues EBANDS = -741.90906279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07941350 eV
energy without entropy = -101.09798053 energy(sigma->0) = -101.08560251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9000139E-01 (-0.8994687E-01)
number of electron 50.0000028 magnetization
augmentation part 2.6910975 magnetization
Broyden mixing:
rms(total) = 0.22600E+01 rms(broyden)= 0.22591E+01
rms(prec ) = 0.27623E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -2886.97155806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12621872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01825040
eigenvalues EBANDS = -741.99874756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16941490 eV
energy without entropy = -101.18766530 energy(sigma->0) = -101.17549836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8597147E+01 (-0.3073160E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1220668 magnetization
Broyden mixing:
rms(total) = 0.11833E+01 rms(broyden)= 0.11829E+01
rms(prec ) = 0.13152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
1.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -2988.27878360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92909244
PAW double counting = 3144.61488561 -3082.98778526
entropy T*S EENTRO = 0.01902578
eigenvalues EBANDS = -637.43545800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57226824 eV
energy without entropy = -92.59129401 energy(sigma->0) = -92.57861016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8447321E+00 (-0.1740841E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0364847 magnetization
Broyden mixing:
rms(total) = 0.47922E+00 rms(broyden)= 0.47916E+00
rms(prec ) = 0.58284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1160 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3014.43177076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07973334
PAW double counting = 4838.95627246 -4777.44557197
entropy T*S EENTRO = 0.01731535
eigenvalues EBANDS = -612.47026941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72753618 eV
energy without entropy = -91.74485154 energy(sigma->0) = -91.73330797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3721203E+00 (-0.5406736E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0568954 magnetization
Broyden mixing:
rms(total) = 0.16175E+00 rms(broyden)= 0.16174E+00
rms(prec ) = 0.22081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1958 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3029.91941207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36708855
PAW double counting = 5601.11421904 -5539.61150223
entropy T*S EENTRO = 0.01544467
eigenvalues EBANDS = -597.88800868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35541592 eV
energy without entropy = -91.37086059 energy(sigma->0) = -91.36056414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8122451E-01 (-0.1295207E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0578105 magnetization
Broyden mixing:
rms(total) = 0.41956E-01 rms(broyden)= 0.41936E-01
rms(prec ) = 0.84571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
2.4439 1.0921 1.0921 1.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3045.69667327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36911206
PAW double counting = 5899.22896063 -5837.78164502
entropy T*S EENTRO = 0.01501383
eigenvalues EBANDS = -582.97571444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27419141 eV
energy without entropy = -91.28920524 energy(sigma->0) = -91.27919602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8658969E-02 (-0.4040048E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0482237 magnetization
Broyden mixing:
rms(total) = 0.28651E-01 rms(broyden)= 0.28641E-01
rms(prec ) = 0.51961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
2.4931 2.4931 0.9597 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3055.30569534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74256053
PAW double counting = 5911.91279933 -5850.47689983
entropy T*S EENTRO = 0.01541990
eigenvalues EBANDS = -573.72047184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26553244 eV
energy without entropy = -91.28095234 energy(sigma->0) = -91.27067241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4461833E-02 (-0.1156000E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0549211 magnetization
Broyden mixing:
rms(total) = 0.14459E-01 rms(broyden)= 0.14451E-01
rms(prec ) = 0.29700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6247
2.7411 2.0425 1.6850 0.9633 1.1581 1.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3056.85856116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66161660
PAW double counting = 5831.26888728 -5769.78846549
entropy T*S EENTRO = 0.01566692
eigenvalues EBANDS = -572.13589321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26999427 eV
energy without entropy = -91.28566119 energy(sigma->0) = -91.27521658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2843810E-02 (-0.2338915E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0544265 magnetization
Broyden mixing:
rms(total) = 0.93655E-02 rms(broyden)= 0.93650E-02
rms(prec ) = 0.18678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8122
3.7461 2.5610 2.0809 1.1510 1.1510 0.9628 1.0327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3059.63622206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76009231
PAW double counting = 5853.29748721 -5791.81680303
entropy T*S EENTRO = 0.01553683
eigenvalues EBANDS = -569.45968414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27283808 eV
energy without entropy = -91.28837491 energy(sigma->0) = -91.27801702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3933781E-02 (-0.1753183E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0528636 magnetization
Broyden mixing:
rms(total) = 0.51414E-02 rms(broyden)= 0.51386E-02
rms(prec ) = 0.93951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7390
3.7930 2.4165 2.2045 0.9401 1.1298 1.1298 1.1493 1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3061.50992122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77783797
PAW double counting = 5850.47651159 -5788.99275288
entropy T*S EENTRO = 0.01551343
eigenvalues EBANDS = -567.61071554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27677186 eV
energy without entropy = -91.29228529 energy(sigma->0) = -91.28194300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.2702608E-02 (-0.6298581E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0538131 magnetization
Broyden mixing:
rms(total) = 0.36823E-02 rms(broyden)= 0.36806E-02
rms(prec ) = 0.64650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
5.2064 2.4737 2.4737 1.1314 1.1314 1.3525 0.9193 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3061.77905727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77365726
PAW double counting = 5851.58677486 -5790.10299189
entropy T*S EENTRO = 0.01576759
eigenvalues EBANDS = -567.34037982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27947447 eV
energy without entropy = -91.29524206 energy(sigma->0) = -91.28473033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2019544E-02 (-0.3990329E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0527576 magnetization
Broyden mixing:
rms(total) = 0.33036E-02 rms(broyden)= 0.33020E-02
rms(prec ) = 0.48418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8846
5.8618 2.7407 2.1401 2.0312 1.1277 1.1277 0.9448 0.9448 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3062.20672687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78286099
PAW double counting = 5857.36868993 -5795.88885478
entropy T*S EENTRO = 0.01577984
eigenvalues EBANDS = -566.91999793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28149401 eV
energy without entropy = -91.29727385 energy(sigma->0) = -91.28675396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8508456E-03 (-0.1510828E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0527803 magnetization
Broyden mixing:
rms(total) = 0.12821E-02 rms(broyden)= 0.12809E-02
rms(prec ) = 0.23369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
6.7763 3.0865 2.5038 1.8985 1.1704 1.1704 1.2125 0.9478 1.0430 1.0212
1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3062.15976219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77527352
PAW double counting = 5854.64148686 -5793.16044051
entropy T*S EENTRO = 0.01568169
eigenvalues EBANDS = -566.96133902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28234486 eV
energy without entropy = -91.29802655 energy(sigma->0) = -91.28757209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.8039969E-03 (-0.1211607E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0529806 magnetization
Broyden mixing:
rms(total) = 0.15593E-02 rms(broyden)= 0.15587E-02
rms(prec ) = 0.20450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9732
7.0396 3.3734 2.4904 2.1811 1.5094 1.1459 1.1459 0.9704 0.9704 0.9113
0.9705 0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3062.11682826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77290669
PAW double counting = 5854.51794033 -5793.03589641
entropy T*S EENTRO = 0.01564195
eigenvalues EBANDS = -567.00366795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28314886 eV
energy without entropy = -91.29879081 energy(sigma->0) = -91.28836284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1973674E-03 (-0.1512836E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0530590 magnetization
Broyden mixing:
rms(total) = 0.10270E-02 rms(broyden)= 0.10269E-02
rms(prec ) = 0.13267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9937
7.2377 3.5961 2.4666 2.4666 1.5186 1.1031 1.1031 1.1612 1.1612 1.1287
1.1287 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3062.08904143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77047091
PAW double counting = 5852.77322133 -5791.29075738
entropy T*S EENTRO = 0.01567720
eigenvalues EBANDS = -567.02967165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28334622 eV
energy without entropy = -91.29902342 energy(sigma->0) = -91.28857196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1412998E-03 (-0.5425944E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0529724 magnetization
Broyden mixing:
rms(total) = 0.86152E-03 rms(broyden)= 0.86038E-03
rms(prec ) = 0.11121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
7.4124 4.2418 2.5043 2.5043 1.9517 1.1148 1.1148 1.1415 1.1415 1.0731
1.0731 0.9395 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3062.08207065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77025762
PAW double counting = 5852.87758318 -5791.39521331
entropy T*S EENTRO = 0.01572087
eigenvalues EBANDS = -567.03652004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28348752 eV
energy without entropy = -91.29920840 energy(sigma->0) = -91.28872782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2961927E-04 (-0.6363375E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0529506 magnetization
Broyden mixing:
rms(total) = 0.40783E-03 rms(broyden)= 0.40775E-03
rms(prec ) = 0.52774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
7.7116 4.4816 2.7686 2.3933 1.9629 1.0571 1.0571 1.1609 1.1609 1.0540
1.0540 0.9405 0.9405 0.9724 0.9724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3062.08569484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77095981
PAW double counting = 5853.20280844 -5791.72044249
entropy T*S EENTRO = 0.01568979
eigenvalues EBANDS = -567.03359265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28351714 eV
energy without entropy = -91.29920694 energy(sigma->0) = -91.28874708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1674416E-04 (-0.4555137E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0528961 magnetization
Broyden mixing:
rms(total) = 0.17510E-03 rms(broyden)= 0.17483E-03
rms(prec ) = 0.24741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9985
7.8272 4.7197 2.7041 2.5899 1.8980 1.8980 1.1064 1.1064 1.1264 1.1264
1.0251 1.0251 0.9267 0.9267 0.9852 0.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3062.09155280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77143212
PAW double counting = 5853.27453086 -5791.79233266
entropy T*S EENTRO = 0.01569105
eigenvalues EBANDS = -567.02805727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28353389 eV
energy without entropy = -91.29922494 energy(sigma->0) = -91.28876424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.1740922E-04 (-0.2708652E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0529134 magnetization
Broyden mixing:
rms(total) = 0.70401E-04 rms(broyden)= 0.70153E-04
rms(prec ) = 0.97670E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0147
7.9964 5.0337 3.0777 2.6367 2.3800 1.9504 1.0810 1.0810 1.1506 1.1506
1.0002 1.0002 1.0314 1.0314 0.9400 0.9400 0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3062.08717160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77122550
PAW double counting = 5853.18108568 -5791.69895959
entropy T*S EENTRO = 0.01568195
eigenvalues EBANDS = -567.03216803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28355130 eV
energy without entropy = -91.29923324 energy(sigma->0) = -91.28877861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2155838E-05 (-0.1078362E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0529134 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93160360
-Hartree energ DENC = -3062.08722995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77123692
PAW double counting = 5853.18544248 -5791.70332477
entropy T*S EENTRO = 0.01567962
eigenvalues EBANDS = -567.03211255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28355345 eV
energy without entropy = -91.29923307 energy(sigma->0) = -91.28877999
--------------------------------------------------------------------------------------------------------
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 -79.7247 2 -79.7254 3 -79.6805 4 -79.7520 5 -93.1212
6 -93.1802 7 -93.1674 8 -93.1747 9 -39.6563 10 -39.6200
11 -39.6721 12 -39.6468 13 -39.7522 14 -39.7370 15 -40.5784
16 -39.7413 17 -39.7130 18 -40.5664
E-fermi : -5.7149 XC(G=0): -2.5799 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3365 2.00000
2 -23.8096 2.00000
3 -23.7774 2.00000
4 -23.2558 2.00000
5 -14.2235 2.00000
6 -13.0748 2.00000
7 -12.9820 2.00000
8 -11.0378 2.00000
9 -10.3566 2.00000
10 -9.6251 2.00000
11 -9.3636 2.00000
12 -9.3147 2.00000
13 -9.1817 2.00000
14 -9.0218 2.00000
15 -8.7303 2.00000
16 -8.6547 2.00000
17 -8.1040 2.00000
18 -7.6714 2.00000
19 -7.5305 2.00000
20 -7.2303 2.00000
21 -7.0433 2.00000
22 -6.8964 2.00000
23 -6.2794 2.00049
24 -6.1287 2.01272
25 -5.8728 1.97471
26 0.1788 0.00000
27 0.3602 0.00000
28 0.5316 0.00000
29 0.5916 0.00000
30 0.7236 0.00000
31 1.1718 0.00000
32 1.3821 0.00000
33 1.5162 0.00000
34 1.5387 0.00000
35 1.7548 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3370 2.00000
2 -23.8102 2.00000
3 -23.7778 2.00000
4 -23.2564 2.00000
5 -14.2237 2.00000
6 -13.0752 2.00000
7 -12.9824 2.00000
8 -11.0383 2.00000
9 -10.3553 2.00000
10 -9.6264 2.00000
11 -9.3633 2.00000
12 -9.3156 2.00000
13 -9.1841 2.00000
14 -9.0218 2.00000
15 -8.7294 2.00000
16 -8.6558 2.00000
17 -8.1042 2.00000
18 -7.6728 2.00000
19 -7.5318 2.00000
20 -7.2305 2.00000
21 -7.0443 2.00000
22 -6.8970 2.00000
23 -6.2792 2.00049
24 -6.1279 2.01288
25 -5.8783 1.98854
26 0.2997 0.00000
27 0.3345 0.00000
28 0.4973 0.00000
29 0.7140 0.00000
30 0.7927 0.00000
31 0.9418 0.00000
32 1.3027 0.00000
33 1.4786 0.00000
34 1.5126 0.00000
35 1.7395 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3369 2.00000
2 -23.8101 2.00000
3 -23.7780 2.00000
4 -23.2563 2.00000
5 -14.2231 2.00000
6 -13.0771 2.00000
7 -12.9832 2.00000
8 -11.0377 2.00000
9 -10.2827 2.00000
10 -9.7027 2.00000
11 -9.5006 2.00000
12 -9.3315 2.00000
13 -9.1890 2.00000
14 -8.8332 2.00000
15 -8.7285 2.00000
16 -8.6466 2.00000
17 -8.1302 2.00000
18 -7.6714 2.00000
19 -7.5299 2.00000
20 -7.2257 2.00000
21 -7.0568 2.00000
22 -6.9049 2.00000
23 -6.2752 2.00054
24 -6.1284 2.01278
25 -5.8760 1.98296
26 0.2514 0.00000
27 0.2908 0.00000
28 0.5246 0.00000
29 0.5606 0.00000
30 0.9550 0.00000
31 0.9844 0.00000
32 1.3503 0.00000
33 1.5645 0.00000
34 1.6878 0.00000
35 1.8136 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3369 2.00000
2 -23.8102 2.00000
3 -23.7778 2.00000
4 -23.2564 2.00000
5 -14.2237 2.00000
6 -13.0751 2.00000
7 -12.9823 2.00000
8 -11.0384 2.00000
9 -10.3566 2.00000
10 -9.6257 2.00000
11 -9.3641 2.00000
12 -9.3153 2.00000
13 -9.1823 2.00000
14 -9.0225 2.00000
15 -8.7311 2.00000
16 -8.6544 2.00000
17 -8.1048 2.00000
18 -7.6723 2.00000
19 -7.5312 2.00000
20 -7.2311 2.00000
21 -7.0425 2.00000
22 -6.8972 2.00000
23 -6.2816 2.00046
24 -6.1287 2.01272
25 -5.8745 1.97920
26 0.2334 0.00000
27 0.4591 0.00000
28 0.5132 0.00000
29 0.7055 0.00000
30 0.7168 0.00000
31 0.7851 0.00000
32 1.3459 0.00000
33 1.4549 0.00000
34 1.6877 0.00000
35 1.7271 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3368 2.00000
2 -23.8102 2.00000
3 -23.7778 2.00000
4 -23.2564 2.00000
5 -14.2230 2.00000
6 -13.0773 2.00000
7 -12.9832 2.00000
8 -11.0376 2.00000
9 -10.2810 2.00000
10 -9.7028 2.00000
11 -9.5010 2.00000
12 -9.3319 2.00000
13 -9.1908 2.00000
14 -8.8324 2.00000
15 -8.7273 2.00000
16 -8.6472 2.00000
17 -8.1299 2.00000
18 -7.6717 2.00000
19 -7.5303 2.00000
20 -7.2252 2.00000
21 -7.0573 2.00000
22 -6.9045 2.00000
23 -6.2744 2.00055
24 -6.1272 2.01303
25 -5.8808 1.99448
26 0.3051 0.00000
27 0.3480 0.00000
28 0.4999 0.00000
29 0.6362 0.00000
30 0.9394 0.00000
31 1.0433 0.00000
32 1.3971 0.00000
33 1.4210 0.00000
34 1.5154 0.00000
35 1.6389 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3369 2.00000
2 -23.8100 2.00000
3 -23.7779 2.00000
4 -23.2564 2.00000
5 -14.2230 2.00000
6 -13.0771 2.00000
7 -12.9832 2.00000
8 -11.0376 2.00000
9 -10.2824 2.00000
10 -9.7027 2.00000
11 -9.5008 2.00000
12 -9.3314 2.00000
13 -9.1893 2.00000
14 -8.8331 2.00000
15 -8.7285 2.00000
16 -8.6460 2.00000
17 -8.1306 2.00000
18 -7.6714 2.00000
19 -7.5300 2.00000
20 -7.2257 2.00000
21 -7.0557 2.00000
22 -6.9046 2.00000
23 -6.2767 2.00052
24 -6.1276 2.01294
25 -5.8769 1.98525
26 0.2199 0.00000
27 0.3375 0.00000
28 0.5733 0.00000
29 0.6466 0.00000
30 0.9315 0.00000
31 1.1052 0.00000
32 1.2707 0.00000
33 1.4340 0.00000
34 1.4933 0.00000
35 1.7175 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3369 2.00000
2 -23.8101 2.00000
3 -23.7778 2.00000
4 -23.2564 2.00000
5 -14.2238 2.00000
6 -13.0752 2.00000
7 -12.9823 2.00000
8 -11.0383 2.00000
9 -10.3550 2.00000
10 -9.6266 2.00000
11 -9.3634 2.00000
12 -9.3157 2.00000
13 -9.1841 2.00000
14 -9.0222 2.00000
15 -8.7293 2.00000
16 -8.6551 2.00000
17 -8.1047 2.00000
18 -7.6725 2.00000
19 -7.5318 2.00000
20 -7.2304 2.00000
21 -7.0431 2.00000
22 -6.8970 2.00000
23 -6.2807 2.00047
24 -6.1270 2.01308
25 -5.8796 1.99164
26 0.2711 0.00000
27 0.4217 0.00000
28 0.4942 0.00000
29 0.7367 0.00000
30 0.9216 0.00000
31 0.9549 0.00000
32 1.1714 0.00000
33 1.3845 0.00000
34 1.6190 0.00000
35 1.6808 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3365 2.00000
2 -23.8097 2.00000
3 -23.7775 2.00000
4 -23.2560 2.00000
5 -14.2229 2.00000
6 -13.0770 2.00000
7 -12.9830 2.00000
8 -11.0372 2.00000
9 -10.2805 2.00000
10 -9.7025 2.00000
11 -9.5010 2.00000
12 -9.3315 2.00000
13 -9.1909 2.00000
14 -8.8319 2.00000
15 -8.7270 2.00000
16 -8.6463 2.00000
17 -8.1300 2.00000
18 -7.6710 2.00000
19 -7.5299 2.00000
20 -7.2242 2.00000
21 -7.0556 2.00000
22 -6.9038 2.00000
23 -6.2753 2.00054
24 -6.1257 2.01337
25 -5.8813 1.99565
26 0.2468 0.00000
27 0.3853 0.00000
28 0.5433 0.00000
29 0.6487 0.00000
30 1.0822 0.00000
31 1.1923 0.00000
32 1.3681 0.00000
33 1.4346 0.00000
34 1.5081 0.00000
35 1.6835 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
13.688 -16.772 -0.029 -0.021 -0.000 0.036 0.026 0.000
-16.772 20.581 0.037 0.026 0.000 -0.046 -0.033 -0.000
-0.029 0.037 -10.249 0.013 -0.040 12.661 -0.017 0.053
-0.021 0.026 0.013 -10.256 0.061 -0.017 12.670 -0.082
-0.000 0.000 -0.040 0.061 -10.360 0.053 -0.082 12.809
0.036 -0.046 12.661 -0.017 0.053 -15.559 0.023 -0.071
0.026 -0.033 -0.017 12.670 -0.082 0.023 -15.571 0.110
0.000 -0.000 0.053 -0.082 12.809 -0.071 0.110 -15.759
total augmentation occupancy for first ion, spin component: 1
3.016 0.577 0.100 0.070 -0.002 0.040 0.028 -0.000
0.577 0.139 0.094 0.067 0.000 0.018 0.013 -0.000
0.100 0.094 2.250 -0.030 0.077 0.270 -0.018 0.054
0.070 0.067 -0.030 2.288 -0.120 -0.018 0.283 -0.084
-0.002 0.000 0.077 -0.120 2.483 0.054 -0.084 0.424
0.040 0.018 0.270 -0.018 0.054 0.036 -0.006 0.015
0.028 0.013 -0.018 0.283 -0.084 -0.006 0.041 -0.024
-0.000 -0.000 0.054 -0.084 0.424 0.015 -0.024 0.081
------------------------ 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 325.28378 1145.47514 -375.82945 -70.65138 -137.50667 -688.13233
Hartree 980.99286 1618.25162 462.84515 -52.47733 -89.36155 -447.26521
E(xc) -204.39450 -203.98352 -204.78936 0.04686 -0.17759 -0.61960
Local -1881.33095 -3324.35552 -677.47701 124.39359 219.77809 1111.87439
n-local 14.68508 14.78016 15.77948 -0.88575 0.86426 1.06554
augment 7.41158 6.95609 7.88706 0.07307 0.11602 0.72637
Kinetic 746.48492 733.07114 760.76771 -0.58553 6.18437 22.22810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3341780 -2.2718339 -3.2833623 -0.0864597 -0.1030738 -0.1227546
in kB -5.3419444 -3.6398808 -5.2605286 -0.1385238 -0.1651425 -0.1966747
external PRESSURE = -4.7474513 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
-----------------------------------------------------------------------------------------------
-.375E+02 0.175E+03 0.596E+02 0.375E+02 -.187E+03 -.680E+02 0.171E+00 0.119E+02 0.847E+01 0.178E-03 -.173E-03 -.206E-03
-.186E+03 -.665E+02 0.101E+03 0.202E+03 0.727E+02 -.109E+03 -.162E+02 -.620E+01 0.754E+01 0.227E-03 0.166E-03 -.214E-03
0.961E+02 0.556E+02 -.208E+03 -.973E+02 -.616E+02 0.231E+03 0.116E+01 0.607E+01 -.231E+02 -.426E-03 0.168E-03 -.214E-03
0.128E+03 -.122E+03 0.833E+02 -.144E+03 0.122E+03 -.989E+02 0.162E+02 0.286E+00 0.155E+02 0.377E-04 0.296E-03 -.159E-03
0.102E+03 0.147E+03 -.176E+02 -.105E+03 -.150E+03 0.177E+02 0.248E+01 0.268E+01 -.701E-01 -.106E-03 -.675E-03 -.359E-03
-.162E+03 0.899E+02 0.382E+02 0.166E+03 -.914E+02 -.383E+02 -.331E+01 0.137E+01 0.188E+00 0.959E-04 0.573E-03 -.174E-03
0.101E+03 -.109E+03 -.127E+03 -.102E+03 0.111E+03 0.128E+03 0.806E+00 -.221E+01 -.168E+01 -.727E-04 0.866E-03 -.175E-03
-.511E+02 -.160E+03 0.776E+02 0.518E+02 0.163E+03 -.782E+02 -.702E+00 -.309E+01 0.656E+00 0.150E-03 -.371E-03 0.897E-06
0.601E+01 0.407E+02 -.316E+02 -.582E+01 -.432E+02 0.336E+02 -.210E+00 0.258E+01 -.193E+01 -.191E-04 -.847E-04 -.890E-05
0.438E+02 0.192E+02 0.280E+02 -.461E+02 -.195E+02 -.300E+02 0.238E+01 0.239E+00 0.205E+01 -.886E-05 -.335E-04 -.794E-05
-.269E+02 0.262E+02 0.411E+02 0.278E+02 -.276E+02 -.438E+02 -.937E+00 0.143E+01 0.269E+01 -.129E-05 0.310E-04 -.230E-05
-.435E+02 0.126E+02 -.288E+02 0.456E+02 -.130E+02 0.311E+02 -.211E+01 0.240E+00 -.234E+01 -.235E-05 0.385E-04 -.242E-04
0.491E+02 -.199E+02 -.114E+02 -.522E+02 0.207E+02 0.114E+02 0.308E+01 -.871E+00 0.571E-01 0.169E-04 0.357E-04 0.178E-04
-.112E+02 -.289E+02 -.460E+02 0.128E+02 0.304E+02 0.483E+02 -.162E+01 -.145E+01 -.230E+01 -.158E-04 0.737E-04 0.177E-04
-.850E+00 -.107E+02 0.146E+02 0.282E+01 0.145E+02 -.173E+02 -.195E+01 -.384E+01 0.269E+01 -.528E-05 -.273E-04 0.387E-04
0.309E+01 -.262E+02 0.487E+02 -.369E+01 0.273E+02 -.516E+02 0.572E+00 -.967E+00 0.301E+01 0.227E-04 -.154E-04 0.203E-04
-.276E+02 -.411E+02 -.177E+02 0.290E+02 0.433E+02 0.195E+02 -.132E+01 -.219E+01 -.188E+01 -.363E-04 -.289E-04 -.257E-04
0.166E+02 0.835E+01 -.114E+02 -.186E+02 -.123E+02 0.142E+02 0.195E+01 0.383E+01 -.270E+01 0.290E-04 0.326E-04 0.251E-05
-----------------------------------------------------------------------------------------------
-.444E+00 -.982E+01 -.683E+01 -.426E-13 0.178E-14 0.586E-13 0.432E+00 0.984E+01 0.684E+01 0.628E-04 0.871E-03 -.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74116 2.28697 4.96115 0.143260 0.112781 -0.013935
5.97426 4.61428 4.24023 -0.128681 -0.031715 0.035037
3.08470 3.48732 6.76753 -0.009388 0.061720 -0.053658
3.51596 5.48881 5.02475 0.128685 0.083581 -0.081151
3.34217 2.16647 5.81220 -0.041952 -0.012149 0.034668
6.15699 3.00645 4.52391 -0.078943 -0.127891 0.031057
2.91099 5.10647 6.50904 -0.014711 -0.025063 0.052788
4.96183 5.90486 4.34129 -0.053573 -0.047962 0.001071
3.43758 0.98435 6.70410 -0.011115 0.067842 0.036413
2.21742 2.05073 4.83921 0.056892 -0.048951 -0.001368
6.60246 2.33969 3.26837 0.021080 0.056919 0.067318
7.15163 2.88188 5.62794 -0.028432 -0.089004 -0.036703
1.47871 5.50400 6.49121 -0.008261 -0.082779 0.055247
3.67525 5.79837 7.58449 -0.018883 0.039749 -0.018793
3.42654 9.18688 5.02452 0.026398 -0.008189 -0.067077
4.69535 6.36314 2.95426 -0.029533 0.092679 0.043889
5.58754 6.93435 5.21509 0.085935 0.028296 -0.086305
3.14033 8.62017 5.42128 -0.038779 -0.069864 0.001502
-----------------------------------------------------------------------------------
total drift: -0.011445 0.013839 0.013691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2835534532 eV
energy without entropy= -91.2992330736 energy(sigma->0) = -91.28877999
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.978 0.004 4.215
2 1.236 2.974 0.005 4.215
3 1.240 2.963 0.006 4.208
4 1.239 2.964 0.005 4.209
5 0.673 0.954 0.304 1.932
6 0.671 0.949 0.305 1.925
7 0.675 0.959 0.301 1.935
8 0.674 0.954 0.302 1.931
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.070
User time (sec): 161.062
System time (sec): 1.008
Elapsed time (sec): 162.410
Maximum memory used (kb): 886596.
Average memory used (kb): N/A
Minor page faults: 171732
Major page faults: 0
Voluntary context switches: 6071