./iterations/neb0_image05_iter139_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 02:58:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.230 0.485- 5 1.64 6 1.66
2 0.537 0.487 0.451- 6 1.63 8 1.67
3 0.315 0.361 0.659- 7 1.63 5 1.64
4 0.295 0.588 0.526- 18 0.98 7 1.66
5 0.331 0.225 0.569- 10 1.48 9 1.48 1 1.64 3 1.64
6 0.595 0.335 0.452- 12 1.48 11 1.50 2 1.63 1 1.66
7 0.275 0.518 0.675- 13 1.50 14 1.50 3 1.63 4 1.66
8 0.522 0.652 0.431- 16 1.48 17 1.51 15 1.55 2 1.67
9 0.331 0.108 0.662- 5 1.48
10 0.219 0.216 0.473- 5 1.48
11 0.651 0.289 0.322- 6 1.50
12 0.699 0.326 0.558- 6 1.48
13 0.130 0.531 0.711- 7 1.50
14 0.368 0.584 0.773- 7 1.50
15 0.430 0.771 0.469- 8 1.55
16 0.520 0.666 0.283- 8 1.48
17 0.640 0.700 0.512- 8 1.51
18 0.283 0.685 0.521- 4 0.98
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)
0.471325420 0.229531300 0.484658330
0.536886990 0.486933500 0.450847840
0.314619220 0.360731070 0.659051490
0.294598970 0.588163370 0.526174220
0.331025430 0.224619840 0.569194890
0.594797210 0.335097670 0.452434340
0.274934280 0.517732260 0.675375670
0.521845680 0.652462180 0.430715000
0.331363790 0.108483560 0.661600160
0.218811530 0.216096990 0.472846100
0.651262260 0.288643980 0.321583780
0.698637260 0.325877480 0.557766370
0.130109490 0.531435600 0.710664510
0.367540730 0.584313070 0.772935660
0.429995110 0.771477220 0.469479040
0.519599960 0.665571960 0.283273310
0.639698330 0.700220960 0.511897520
0.283034390 0.685125910 0.520559830
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)
0.47132542 0.22953130 0.48465833
0.53688699 0.48693350 0.45084784
0.31461922 0.36073107 0.65905149
0.29459897 0.58816337 0.52617422
0.33102543 0.22461984 0.56919489
0.59479721 0.33509767 0.45243434
0.27493428 0.51773226 0.67537567
0.52184568 0.65246218 0.43071500
0.33136379 0.10848356 0.66160016
0.21881153 0.21609699 0.47284610
0.65126226 0.28864398 0.32158378
0.69863726 0.32587748 0.55776637
0.13010949 0.53143560 0.71066451
0.36754073 0.58431307 0.77293566
0.42999511 0.77147722 0.46947904
0.51959996 0.66557196 0.28327331
0.63969833 0.70022096 0.51189752
0.28303439 0.68512591 0.52055983
position of ions in cartesian coordinates (Angst):
4.71325420 2.29531300 4.84658330
5.36886990 4.86933500 4.50847840
3.14619220 3.60731070 6.59051490
2.94598970 5.88163370 5.26174220
3.31025430 2.24619840 5.69194890
5.94797210 3.35097670 4.52434340
2.74934280 5.17732260 6.75375670
5.21845680 6.52462180 4.30715000
3.31363790 1.08483560 6.61600160
2.18811530 2.16096990 4.72846100
6.51262260 2.88643980 3.21583780
6.98637260 3.25877480 5.57766370
1.30109490 5.31435600 7.10664510
3.67540730 5.84313070 7.72935660
4.29995110 7.71477220 4.69479040
5.19599960 6.65571960 2.83273310
6.39698330 7.00220960 5.11897520
2.83034390 6.85125910 5.20559830
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4069 (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) : 0.3681831E+03 (-0.1433888E+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 = 1092.62402572
-Hartree energ DENC = -2886.35263998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25930317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01825111
eigenvalues EBANDS = -271.05415089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.18310491 eV
energy without entropy = 368.20135601 energy(sigma->0) = 368.18918861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3652565E+03 (-0.3522731E+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 = 1092.62402572
-Hartree energ DENC = -2886.35263998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25930317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00768851
eigenvalues EBANDS = -636.33662033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.92657508 eV
energy without entropy = 2.91888657 energy(sigma->0) = 2.92401224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9736261E+02 (-0.9698000E+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 = 1092.62402572
-Hartree energ DENC = -2886.35263998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25930317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01240360
eigenvalues EBANDS = -733.70394287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.43603236 eV
energy without entropy = -94.44843596 energy(sigma->0) = -94.44016690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4775549E+01 (-0.4762395E+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 = 1092.62402572
-Hartree energ DENC = -2886.35263998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25930317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01176501
eigenvalues EBANDS = -738.47885307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.21158115 eV
energy without entropy = -99.22334617 energy(sigma->0) = -99.21550283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1002651E+00 (-0.1002237E+00)
number of electron 50.0000019 magnetization
augmentation part 2.6748148 magnetization
Broyden mixing:
rms(total) = 0.22127E+01 rms(broyden)= 0.22116E+01
rms(prec ) = 0.27204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -2886.35263998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25930317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01174538
eigenvalues EBANDS = -738.57909858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31184629 eV
energy without entropy = -99.32359167 energy(sigma->0) = -99.31576142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8528307E+01 (-0.2986045E+01)
number of electron 50.0000019 magnetization
augmentation part 2.1210046 magnetization
Broyden mixing:
rms(total) = 0.11499E+01 rms(broyden)= 0.11496E+01
rms(prec ) = 0.12862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
1.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -2987.83354326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87538004
PAW double counting = 3085.57441891 -3023.95384557
entropy T*S EENTRO = 0.02629632
eigenvalues EBANDS = -633.73142248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78353913 eV
energy without entropy = -90.80983545 energy(sigma->0) = -90.79230457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8382151E+00 (-0.1785637E+00)
number of electron 50.0000019 magnetization
augmentation part 2.0294648 magnetization
Broyden mixing:
rms(total) = 0.47566E+00 rms(broyden)= 0.47558E+00
rms(prec ) = 0.58352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
1.1415 1.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3014.36421876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95724966
PAW double counting = 4685.90364060 -4624.40258611
entropy T*S EENTRO = 0.02463675
eigenvalues EBANDS = -608.32322308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94532401 eV
energy without entropy = -89.96996077 energy(sigma->0) = -89.95353626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3782516E+00 (-0.5505956E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0533225 magnetization
Broyden mixing:
rms(total) = 0.17237E+00 rms(broyden)= 0.17236E+00
rms(prec ) = 0.23802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
2.1635 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3028.90250045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13338763
PAW double counting = 5348.54760262 -5287.04197052
entropy T*S EENTRO = 0.02500552
eigenvalues EBANDS = -594.58777417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56707245 eV
energy without entropy = -89.59207797 energy(sigma->0) = -89.57540762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9104517E-01 (-0.1382301E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0550141 magnetization
Broyden mixing:
rms(total) = 0.53017E-01 rms(broyden)= 0.52945E-01
rms(prec ) = 0.10081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.2678 1.1192 1.1192 0.8463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3044.61914273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11130727
PAW double counting = 5650.13433301 -5588.68079237
entropy T*S EENTRO = 0.02472817
eigenvalues EBANDS = -579.70563755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47602729 eV
energy without entropy = -89.50075546 energy(sigma->0) = -89.48427001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1011807E-01 (-0.2157183E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0505282 magnetization
Broyden mixing:
rms(total) = 0.31664E-01 rms(broyden)= 0.31641E-01
rms(prec ) = 0.68510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
2.2845 1.8685 1.0597 1.0597 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3049.69467566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33291879
PAW double counting = 5677.37337131 -5615.92914246
entropy T*S EENTRO = 0.02397314
eigenvalues EBANDS = -574.83153124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46590921 eV
energy without entropy = -89.48988235 energy(sigma->0) = -89.47390026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) : 0.5549711E-03 (-0.1168152E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0477531 magnetization
Broyden mixing:
rms(total) = 0.17674E-01 rms(broyden)= 0.17670E-01
rms(prec ) = 0.41680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
2.4582 2.4582 1.1423 1.1423 0.9383 0.7329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3055.23084620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49471825
PAW double counting = 5660.41903474 -5598.95974937
entropy T*S EENTRO = 0.02394263
eigenvalues EBANDS = -569.47163119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46535424 eV
energy without entropy = -89.48929687 energy(sigma->0) = -89.47333512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3633496E-02 (-0.3776200E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0497406 magnetization
Broyden mixing:
rms(total) = 0.10547E-01 rms(broyden)= 0.10538E-01
rms(prec ) = 0.24691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
2.5880 2.5880 1.1594 1.1594 1.0662 0.8314 0.7974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3057.98535644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52475347
PAW double counting = 5628.25947956 -5566.77457425
entropy T*S EENTRO = 0.02388594
eigenvalues EBANDS = -566.77635293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46898774 eV
energy without entropy = -89.49287367 energy(sigma->0) = -89.47694972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.2875061E-02 (-0.8558996E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0497618 magnetization
Broyden mixing:
rms(total) = 0.78002E-02 rms(broyden)= 0.77990E-02
rms(prec ) = 0.17065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
3.4874 2.4330 2.0323 1.1473 1.1473 1.0176 0.8106 0.8106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3059.54428230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55572351
PAW double counting = 5625.15241842 -5563.66307783
entropy T*S EENTRO = 0.02388265
eigenvalues EBANDS = -565.25570416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47186280 eV
energy without entropy = -89.49574545 energy(sigma->0) = -89.47982368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4282874E-02 (-0.1711980E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0485389 magnetization
Broyden mixing:
rms(total) = 0.47694E-02 rms(broyden)= 0.47657E-02
rms(prec ) = 0.90047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6158
4.1069 2.5315 2.1436 1.1143 1.1143 0.7734 0.9128 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3061.38337883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58728585
PAW double counting = 5627.75738682 -5566.26701621
entropy T*S EENTRO = 0.02393720
eigenvalues EBANDS = -563.45353741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47614567 eV
energy without entropy = -89.50008287 energy(sigma->0) = -89.48412474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1652699E-02 (-0.2317487E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0488349 magnetization
Broyden mixing:
rms(total) = 0.30994E-02 rms(broyden)= 0.30990E-02
rms(prec ) = 0.60491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
4.7804 2.5096 2.3597 1.1879 1.1879 1.1526 1.1526 0.8176 0.8422 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3061.49781095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57725558
PAW double counting = 5624.32879614 -5562.83691151
entropy T*S EENTRO = 0.02390804
eigenvalues EBANDS = -563.33221259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47779837 eV
energy without entropy = -89.50170641 energy(sigma->0) = -89.48576772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 743
total energy-change (2. order) :-0.2288312E-02 (-0.5612295E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0489714 magnetization
Broyden mixing:
rms(total) = 0.29916E-02 rms(broyden)= 0.29890E-02
rms(prec ) = 0.45901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7926
6.0445 2.7763 2.1479 1.8918 1.1198 1.1198 0.8074 0.8831 0.8831 1.0225
1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3061.74557083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57604193
PAW double counting = 5625.30143959 -5563.81008619
entropy T*S EENTRO = 0.02388483
eigenvalues EBANDS = -563.08497292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48008668 eV
energy without entropy = -89.50397152 energy(sigma->0) = -89.48804829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.8358467E-03 (-0.8789360E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0489992 magnetization
Broyden mixing:
rms(total) = 0.16738E-02 rms(broyden)= 0.16733E-02
rms(prec ) = 0.26483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7928
6.3738 2.8458 2.3321 2.0031 1.1091 1.1091 1.1421 1.1421 0.9581 0.7916
0.8535 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3061.72129350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57026183
PAW double counting = 5624.65031295 -5563.15910511
entropy T*S EENTRO = 0.02389969
eigenvalues EBANDS = -563.10417530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48092253 eV
energy without entropy = -89.50482222 energy(sigma->0) = -89.48888909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.6715089E-03 (-0.1590373E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0489061 magnetization
Broyden mixing:
rms(total) = 0.13874E-02 rms(broyden)= 0.13856E-02
rms(prec ) = 0.19833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8686
6.9554 3.3700 2.5388 2.1187 1.5071 1.0084 1.0084 1.1205 1.1205 0.8148
0.8457 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3061.75960929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57065727
PAW double counting = 5626.75046408 -5565.25928681
entropy T*S EENTRO = 0.02390512
eigenvalues EBANDS = -563.06690132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48159404 eV
energy without entropy = -89.50549916 energy(sigma->0) = -89.48956241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.3147441E-03 (-0.3397603E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0489189 magnetization
Broyden mixing:
rms(total) = 0.96468E-03 rms(broyden)= 0.96439E-03
rms(prec ) = 0.12787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
7.3089 3.8040 2.5804 2.1950 1.5065 1.0242 1.0242 1.1179 1.1179 0.9391
0.8115 0.8115 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3061.74037327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56958365
PAW double counting = 5626.84346413 -5565.35214378
entropy T*S EENTRO = 0.02389819
eigenvalues EBANDS = -563.08551462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48190878 eV
energy without entropy = -89.50580698 energy(sigma->0) = -89.48987485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.6783586E-04 (-0.1935858E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0489272 magnetization
Broyden mixing:
rms(total) = 0.43073E-03 rms(broyden)= 0.43002E-03
rms(prec ) = 0.60746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8702
7.4422 3.9809 2.5524 2.2658 1.0461 1.0461 1.3005 1.3005 1.3151 1.1390
1.1390 0.9620 0.8143 0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3061.73667041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56933300
PAW double counting = 5626.53453909 -5565.04317874
entropy T*S EENTRO = 0.02389775
eigenvalues EBANDS = -563.08907422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48197662 eV
energy without entropy = -89.50587437 energy(sigma->0) = -89.48994254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.7048097E-04 (-0.1453083E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0489954 magnetization
Broyden mixing:
rms(total) = 0.39543E-03 rms(broyden)= 0.39505E-03
rms(prec ) = 0.52945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
7.6870 4.4511 2.6402 2.5562 1.9779 1.0359 1.0359 1.1028 1.1028 1.1713
1.1713 1.1327 0.9437 0.7947 0.8347 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3061.72435426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56885568
PAW double counting = 5626.19986914 -5564.70851509
entropy T*S EENTRO = 0.02390056
eigenvalues EBANDS = -563.10098004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48204710 eV
energy without entropy = -89.50594766 energy(sigma->0) = -89.49001395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.2857381E-04 (-0.4663555E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0489359 magnetization
Broyden mixing:
rms(total) = 0.33288E-03 rms(broyden)= 0.33283E-03
rms(prec ) = 0.42431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
7.8051 4.5208 2.7334 2.4964 2.0141 1.0680 1.0680 1.1206 1.1206 1.3993
1.1296 1.1296 0.8111 0.8418 0.8418 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3061.72936007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56934258
PAW double counting = 5626.23668494 -5564.74544254
entropy T*S EENTRO = 0.02390120
eigenvalues EBANDS = -563.09637869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48207567 eV
energy without entropy = -89.50597687 energy(sigma->0) = -89.49004274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5249222E-05 (-0.1875707E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0489359 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.62402572
-Hartree energ DENC = -3061.72779548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56926320
PAW double counting = 5626.26208302 -5564.77080056
entropy T*S EENTRO = 0.02389971
eigenvalues EBANDS = -563.09790773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48208092 eV
energy without entropy = -89.50598063 energy(sigma->0) = -89.49004749
--------------------------------------------------------------------------------------------------------
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 -79.4859 2 -79.4373 3 -79.8218 4 -80.0806 5 -93.0682
6 -92.9613 7 -93.2821 8 -92.9248 9 -39.6770 10 -39.5855
11 -39.4497 12 -39.4754 13 -39.7575 14 -39.8318 15 -39.3823
16 -39.5435 17 -39.2881 18 -44.1857
E-fermi : -5.5651 XC(G=0): -2.6094 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6157 2.00000
2 -24.0123 2.00000
3 -23.6323 2.00000
4 -23.1747 2.00000
5 -14.1309 2.00000
6 -13.4435 2.00000
7 -12.7313 2.00000
8 -11.5397 2.00000
9 -10.5692 2.00000
10 -10.0197 2.00000
11 -9.5544 2.00000
12 -9.2506 2.00000
13 -9.0135 2.00000
14 -8.6691 2.00000
15 -8.5407 2.00000
16 -8.2226 2.00000
17 -7.8797 2.00000
18 -7.5690 2.00000
19 -7.2019 2.00000
20 -7.1167 2.00000
21 -6.8318 2.00000
22 -6.2305 2.00003
23 -6.1189 2.00064
24 -5.7521 2.03407
25 -5.7164 1.95624
26 -0.2637 -0.00000
27 -0.0381 0.00000
28 0.3426 0.00000
29 0.6189 0.00000
30 1.0163 0.00000
31 1.1975 0.00000
32 1.2521 0.00000
33 1.4972 0.00000
34 1.5399 0.00000
35 1.6349 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6162 2.00000
2 -24.0128 2.00000
3 -23.6328 2.00000
4 -23.1752 2.00000
5 -14.1312 2.00000
6 -13.4439 2.00000
7 -12.7317 2.00000
8 -11.5405 2.00000
9 -10.5682 2.00000
10 -10.0207 2.00000
11 -9.5540 2.00000
12 -9.2536 2.00000
13 -9.0137 2.00000
14 -8.6681 2.00000
15 -8.5414 2.00000
16 -8.2229 2.00000
17 -7.8801 2.00000
18 -7.5695 2.00000
19 -7.2032 2.00000
20 -7.1181 2.00000
21 -6.8323 2.00000
22 -6.2321 2.00003
23 -6.1198 2.00063
24 -5.7556 2.03902
25 -5.7153 1.95299
26 -0.2702 -0.00000
27 0.1159 0.00000
28 0.4276 0.00000
29 0.6692 0.00000
30 0.7831 0.00000
31 1.0384 0.00000
32 1.2089 0.00000
33 1.3363 0.00000
34 1.4929 0.00000
35 1.7380 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6163 2.00000
2 -24.0128 2.00000
3 -23.6328 2.00000
4 -23.1751 2.00000
5 -14.1301 2.00000
6 -13.4436 2.00000
7 -12.7352 2.00000
8 -11.5402 2.00000
9 -10.5606 2.00000
10 -10.0209 2.00000
11 -9.5617 2.00000
12 -9.2571 2.00000
13 -9.0125 2.00000
14 -8.6705 2.00000
15 -8.5385 2.00000
16 -8.2215 2.00000
17 -7.8832 2.00000
18 -7.5689 2.00000
19 -7.2045 2.00000
20 -7.1026 2.00000
21 -6.8299 2.00000
22 -6.2313 2.00003
23 -6.1307 2.00047
24 -5.7418 2.01688
25 -5.7284 1.98842
26 -0.2139 0.00000
27 0.0169 0.00000
28 0.3279 0.00000
29 0.6595 0.00000
30 0.9234 0.00000
31 0.9574 0.00000
32 1.2144 0.00000
33 1.3594 0.00000
34 1.6457 0.00000
35 1.7789 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6162 2.00000
2 -24.0128 2.00000
3 -23.6328 2.00000
4 -23.1751 2.00000
5 -14.1312 2.00000
6 -13.4438 2.00000
7 -12.7316 2.00000
8 -11.5404 2.00000
9 -10.5692 2.00000
10 -10.0204 2.00000
11 -9.5549 2.00000
12 -9.2511 2.00000
13 -9.0143 2.00000
14 -8.6693 2.00000
15 -8.5412 2.00000
16 -8.2228 2.00000
17 -7.8807 2.00000
18 -7.5700 2.00000
19 -7.2022 2.00000
20 -7.1169 2.00000
21 -6.8323 2.00000
22 -6.2320 2.00003
23 -6.1186 2.00065
24 -5.7539 2.03670
25 -5.7170 1.95815
26 -0.2631 -0.00000
27 0.0162 0.00000
28 0.4263 0.00000
29 0.6425 0.00000
30 0.7238 0.00000
31 1.2938 0.00000
32 1.3392 0.00000
33 1.4116 0.00000
34 1.5023 0.00000
35 1.6374 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6162 2.00000
2 -24.0129 2.00000
3 -23.6328 2.00000
4 -23.1751 2.00000
5 -14.1300 2.00000
6 -13.4437 2.00000
7 -12.7353 2.00000
8 -11.5403 2.00000
9 -10.5593 2.00000
10 -10.0213 2.00000
11 -9.5609 2.00000
12 -9.2597 2.00000
13 -9.0122 2.00000
14 -8.6690 2.00000
15 -8.5388 2.00000
16 -8.2212 2.00000
17 -7.8830 2.00000
18 -7.5686 2.00000
19 -7.2047 2.00000
20 -7.1032 2.00000
21 -6.8299 2.00000
22 -6.2317 2.00003
23 -6.1310 2.00047
24 -5.7437 2.02034
25 -5.7276 1.98647
26 -0.2224 0.00000
27 0.1818 0.00000
28 0.4290 0.00000
29 0.5738 0.00000
30 0.8439 0.00000
31 1.0264 0.00000
32 1.1640 0.00000
33 1.2664 0.00000
34 1.4211 0.00000
35 1.5986 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6162 2.00000
2 -24.0128 2.00000
3 -23.6327 2.00000
4 -23.1752 2.00000
5 -14.1301 2.00000
6 -13.4436 2.00000
7 -12.7352 2.00000
8 -11.5403 2.00000
9 -10.5603 2.00000
10 -10.0210 2.00000
11 -9.5618 2.00000
12 -9.2571 2.00000
13 -9.0129 2.00000
14 -8.6702 2.00000
15 -8.5387 2.00000
16 -8.2213 2.00000
17 -7.8834 2.00000
18 -7.5690 2.00000
19 -7.2039 2.00000
20 -7.1021 2.00000
21 -6.8300 2.00000
22 -6.2319 2.00003
23 -6.1296 2.00049
24 -5.7428 2.01876
25 -5.7284 1.98843
26 -0.2276 0.00000
27 0.0448 0.00000
28 0.4032 0.00000
29 0.7011 0.00000
30 0.8617 0.00000
31 0.9891 0.00000
32 1.3020 0.00000
33 1.3845 0.00000
34 1.4710 0.00000
35 1.6088 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6162 2.00000
2 -24.0127 2.00000
3 -23.6328 2.00000
4 -23.1751 2.00000
5 -14.1312 2.00000
6 -13.4438 2.00000
7 -12.7317 2.00000
8 -11.5404 2.00000
9 -10.5678 2.00000
10 -10.0208 2.00000
11 -9.5541 2.00000
12 -9.2536 2.00000
13 -9.0141 2.00000
14 -8.6677 2.00000
15 -8.5416 2.00000
16 -8.2225 2.00000
17 -7.8805 2.00000
18 -7.5696 2.00000
19 -7.2025 2.00000
20 -7.1177 2.00000
21 -6.8324 2.00000
22 -6.2324 2.00003
23 -6.1188 2.00064
24 -5.7567 2.04043
25 -5.7151 1.95238
26 -0.2831 -0.00000
27 0.1368 0.00000
28 0.5557 0.00000
29 0.6731 0.00000
30 0.8428 0.00000
31 0.9680 0.00000
32 1.2542 0.00000
33 1.3143 0.00000
34 1.4331 0.00000
35 1.5408 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6157 2.00000
2 -24.0124 2.00000
3 -23.6323 2.00000
4 -23.1748 2.00000
5 -14.1299 2.00000
6 -13.4434 2.00000
7 -12.7350 2.00000
8 -11.5399 2.00000
9 -10.5587 2.00000
10 -10.0212 2.00000
11 -9.5608 2.00000
12 -9.2595 2.00000
13 -9.0122 2.00000
14 -8.6682 2.00000
15 -8.5385 2.00000
16 -8.2205 2.00000
17 -7.8830 2.00000
18 -7.5681 2.00000
19 -7.2035 2.00000
20 -7.1023 2.00000
21 -6.8293 2.00000
22 -6.2319 2.00003
23 -6.1295 2.00049
24 -5.7443 2.02154
25 -5.7268 1.98451
26 -0.2430 -0.00000
27 0.1925 0.00000
28 0.4640 0.00000
29 0.6273 0.00000
30 0.9529 0.00000
31 1.0971 0.00000
32 1.1407 0.00000
33 1.3279 0.00000
34 1.4262 0.00000
35 1.5450 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
13.646 -16.718 -0.045 -0.027 0.010 0.057 0.034 -0.013
-16.718 20.511 0.057 0.034 -0.013 -0.072 -0.043 0.017
-0.045 0.057 -10.219 0.011 -0.046 12.618 -0.015 0.061
-0.027 0.034 0.011 -10.206 0.055 -0.015 12.601 -0.073
0.010 -0.013 -0.046 0.055 -10.299 0.061 -0.073 12.725
0.057 -0.072 12.618 -0.015 0.061 -15.498 0.020 -0.083
0.034 -0.043 -0.015 12.601 -0.073 0.020 -15.475 0.098
-0.013 0.017 0.061 -0.073 12.725 -0.083 0.098 -15.642
total augmentation occupancy for first ion, spin component: 1
3.002 0.568 0.159 0.091 -0.040 0.064 0.037 -0.016
0.568 0.140 0.147 0.087 -0.034 0.030 0.017 -0.007
0.159 0.147 2.284 -0.028 0.084 0.294 -0.017 0.062
0.091 0.087 -0.028 2.277 -0.105 -0.017 0.279 -0.074
-0.040 -0.034 0.084 -0.105 2.445 0.062 -0.074 0.404
0.064 0.030 0.294 -0.017 0.062 0.043 -0.005 0.018
0.037 0.017 -0.017 0.279 -0.074 -0.005 0.040 -0.021
-0.016 -0.007 0.062 -0.074 0.404 0.018 -0.021 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 199.54562 1320.33759 -427.26130 -87.85525 -99.78265 -592.60370
Hartree 957.03543 1667.03477 437.65752 -51.93718 -74.06492 -421.19523
E(xc) -204.23723 -203.17005 -204.58794 -0.00047 -0.10314 -0.47682
Local -1749.37807 -3523.22891 -606.08896 134.68335 170.42500 999.90924
n-local 13.95134 16.30749 15.53164 -2.08217 1.11788 2.29407
augment 8.32048 5.53667 8.24225 0.60951 -0.03628 0.29008
Kinetic 764.98020 705.07305 767.02375 7.57075 1.21750 10.73612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2491801 -4.5763253 -1.9499814 0.9885420 -1.2266088 -1.0462280
in kB -3.6035853 -7.3320846 -3.1242160 1.5838196 -1.9652448 -1.6762428
external PRESSURE = -4.6866286 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
-----------------------------------------------------------------------------------------------
-.544E+02 0.198E+03 0.789E+02 0.587E+02 -.217E+03 -.899E+02 -.412E+01 0.185E+02 0.111E+02 0.553E-04 -.119E-02 -.484E-03
-.103E+03 -.557E+02 0.694E+02 0.953E+02 0.563E+02 -.668E+02 0.727E+01 -.149E+00 -.261E+01 0.851E-04 0.350E-03 -.373E-04
0.717E+02 0.706E+02 -.179E+03 -.667E+02 -.762E+02 0.193E+03 -.509E+01 0.569E+01 -.138E+02 0.176E-04 -.347E-03 0.311E-03
0.128E+03 -.101E+03 0.860E+02 -.121E+03 0.763E+02 -.111E+03 -.646E+01 0.244E+02 0.248E+02 0.376E-04 -.657E-03 -.665E-04
0.107E+03 0.154E+03 -.135E+02 -.110E+03 -.157E+03 0.126E+02 0.227E+01 0.231E+01 0.733E+00 0.456E-03 -.584E-04 -.170E-03
-.174E+03 0.637E+02 0.525E+02 0.177E+03 -.647E+02 -.525E+02 -.382E+01 0.626E+00 -.141E+00 -.291E-03 -.657E-03 -.305E-04
0.876E+02 -.813E+02 -.160E+03 -.890E+02 0.832E+02 0.161E+03 0.124E+01 -.200E+01 -.138E+01 0.559E-05 -.145E-03 0.159E-03
-.485E+02 -.147E+03 0.541E+02 0.544E+02 0.153E+03 -.578E+02 -.530E+01 -.579E+01 0.394E+01 0.110E-03 0.705E-03 0.596E-04
0.870E+01 0.418E+02 -.299E+02 -.864E+01 -.443E+02 0.320E+02 -.558E-02 0.250E+01 -.199E+01 0.326E-04 -.882E-04 0.511E-05
0.436E+02 0.197E+02 0.288E+02 -.461E+02 -.199E+02 -.310E+02 0.241E+01 0.177E+00 0.210E+01 0.716E-05 -.288E-04 -.580E-04
-.301E+02 0.181E+02 0.428E+02 0.312E+02 -.189E+02 -.454E+02 -.117E+01 0.102E+01 0.270E+01 0.322E-04 -.117E-03 -.900E-04
-.461E+02 0.101E+02 -.265E+02 0.484E+02 -.103E+02 0.289E+02 -.224E+01 0.190E+00 -.226E+01 0.679E-04 -.489E-04 0.438E-04
0.476E+02 -.105E+02 -.241E+02 -.505E+02 0.108E+02 0.250E+02 0.304E+01 -.276E+00 -.686E+00 -.695E-04 -.186E-04 0.675E-04
-.160E+02 -.257E+02 -.461E+02 0.177E+02 0.269E+02 0.480E+02 -.194E+01 -.138E+01 -.201E+01 0.426E-04 0.714E-04 0.850E-04
0.457E+01 -.431E+02 0.303E+01 -.583E+01 0.446E+02 -.248E+01 0.130E+01 -.219E+01 -.570E+00 0.100E-03 0.119E-03 -.187E-04
-.591E+01 -.189E+02 0.473E+02 0.605E+01 0.193E+02 -.506E+02 0.938E-01 -.261E+00 0.315E+01 0.400E-04 0.137E-03 -.231E-04
-.379E+02 -.275E+02 -.157E+02 0.402E+02 0.284E+02 0.170E+02 -.227E+01 -.945E+00 -.166E+01 -.805E-04 0.905E-04 -.475E-04
0.305E+02 -.101E+03 0.974E+01 -.314E+02 0.109E+03 -.104E+02 0.868E+00 -.802E+01 0.728E+00 0.631E-04 0.141E-03 -.112E-04
-----------------------------------------------------------------------------------------------
0.139E+02 -.344E+02 -.221E+02 0.711E-14 0.128E-12 -.444E-13 -.139E+02 0.344E+02 0.221E+02 0.711E-03 -.174E-02 -.305E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71325 2.29531 4.84658 0.178457 0.063022 0.073597
5.36887 4.86933 4.50848 -0.328922 0.541274 -0.004850
3.14619 3.60731 6.59051 -0.061700 0.127279 0.306459
2.94599 5.88163 5.26174 -0.214387 0.207403 -0.210892
3.31025 2.24620 5.69195 0.047656 -0.036852 -0.177908
5.94797 3.35098 4.52434 -0.160767 -0.327109 -0.119178
2.74934 5.17732 6.75376 -0.199142 -0.040757 0.162774
5.21846 6.52462 4.30715 0.574226 0.213316 0.218512
3.31364 1.08484 6.61600 0.058843 -0.024067 0.038163
2.18812 2.16097 4.72846 -0.117873 -0.034966 -0.076920
6.51262 2.88644 3.21584 -0.099772 0.255095 0.070206
6.98637 3.25877 5.57766 0.071163 -0.031375 0.144852
1.30109 5.31436 7.10665 0.160101 -0.039523 0.180511
3.67541 5.84313 7.72936 -0.176819 -0.162438 -0.026690
4.29995 7.71477 4.69479 0.037280 -0.639001 -0.020340
5.19600 6.65572 2.83273 0.230007 0.127793 -0.181209
6.39698 7.00221 5.11898 0.079485 -0.023239 -0.396624
2.83034 6.85126 5.20560 -0.077837 -0.175854 0.019536
-----------------------------------------------------------------------------------
total drift: 0.000042 0.011685 -0.006772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4820809215 eV
energy without entropy= -89.5059806347 energy(sigma->0) = -89.49004749
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.211
2 1.230 2.980 0.004 4.214
3 1.232 2.988 0.005 4.225
4 1.250 2.947 0.010 4.207
5 0.673 0.962 0.311 1.946
6 0.668 0.953 0.310 1.932
7 0.674 0.961 0.301 1.936
8 0.673 0.921 0.203 1.796
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.15 15.69 1.15 25.99
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.849
User time (sec): 161.053
System time (sec): 0.796
Elapsed time (sec): 162.000
Maximum memory used (kb): 893204.
Average memory used (kb): N/A
Minor page faults: 131564
Major page faults: 0
Voluntary context switches: 3132