iterations/neb0_image04_iter190_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:21:20
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 0.466 0.253 0.489- 6 1.64 5 1.64
2 0.544 0.500 0.416- 6 1.63 8 1.65
3 0.293 0.350 0.677- 5 1.64 7 1.64
4 0.284 0.589 0.565- 18 0.97 7 1.65
5 0.326 0.229 0.571- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.347 0.443- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.254 0.507 0.705- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.563 0.663 0.399- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.340 0.105 0.650- 5 1.49
10 0.216 0.219 0.471- 5 1.49
11 0.648 0.291 0.316- 6 1.49
12 0.693 0.345 0.554- 6 1.50
13 0.111 0.517 0.744- 7 1.48
14 0.341 0.556 0.814- 7 1.48
15 0.434 0.733 0.421- 8 1.49
16 0.610 0.691 0.259- 8 1.50
17 0.664 0.712 0.499- 8 1.50
18 0.232 0.666 0.538- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465839910 0.253420280 0.488768100
0.543744950 0.499903700 0.416070420
0.293156690 0.350090670 0.676513600
0.283906860 0.588525160 0.564612680
0.325925680 0.229498780 0.570759330
0.592568490 0.346736900 0.443430120
0.253818820 0.506597320 0.704600520
0.563291430 0.662934730 0.399012200
0.340168270 0.104916190 0.650382050
0.215721290 0.218907520 0.471450620
0.647788110 0.291256890 0.316348890
0.693026590 0.344876300 0.554153200
0.111022520 0.517106400 0.743641760
0.340782570 0.556052400 0.814080960
0.433873010 0.732709420 0.420918950
0.610123600 0.691240720 0.259210110
0.663597340 0.712117300 0.498875500
0.231729890 0.665627160 0.538229090
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)
0.46583991 0.25342028 0.48876810
0.54374495 0.49990370 0.41607042
0.29315669 0.35009067 0.67651360
0.28390686 0.58852516 0.56461268
0.32592568 0.22949878 0.57075933
0.59256849 0.34673690 0.44343012
0.25381882 0.50659732 0.70460052
0.56329143 0.66293473 0.39901220
0.34016827 0.10491619 0.65038205
0.21572129 0.21890752 0.47145062
0.64778811 0.29125689 0.31634889
0.69302659 0.34487630 0.55415320
0.11102252 0.51710640 0.74364176
0.34078257 0.55605240 0.81408096
0.43387301 0.73270942 0.42091895
0.61012360 0.69124072 0.25921011
0.66359734 0.71211730 0.49887550
0.23172989 0.66562716 0.53822909
position of ions in cartesian coordinates (Angst):
4.65839910 2.53420280 4.88768100
5.43744950 4.99903700 4.16070420
2.93156690 3.50090670 6.76513600
2.83906860 5.88525160 5.64612680
3.25925680 2.29498780 5.70759330
5.92568490 3.46736900 4.43430120
2.53818820 5.06597320 7.04600520
5.63291430 6.62934730 3.99012200
3.40168270 1.04916190 6.50382050
2.15721290 2.18907520 4.71450620
6.47788110 2.91256890 3.16348890
6.93026590 3.44876300 5.54153200
1.11022520 5.17106400 7.43641760
3.40782570 5.56052400 8.14080960
4.33873010 7.32709420 4.20918950
6.10123600 6.91240720 2.59210110
6.63597340 7.12117300 4.98875500
2.31729890 6.65627160 5.38229090
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4062 (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) : 0.3632202E+03 (-0.1435698E+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 = 935.63390357
-Hartree energ DENC = -2728.95893325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90286915
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00199421
eigenvalues EBANDS = -276.08446783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.22018385 eV
energy without entropy = 363.21818964 energy(sigma->0) = 363.21951911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3620897E+03 (-0.3492801E+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 = 935.63390357
-Hartree energ DENC = -2728.95893325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90286915
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00295477
eigenvalues EBANDS = -638.17517457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.13043767 eV
energy without entropy = 1.12748290 energy(sigma->0) = 1.12945275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9731175E+02 (-0.9701470E+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 = 935.63390357
-Hartree energ DENC = -2728.95893325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90286915
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02259916
eigenvalues EBANDS = -735.50657303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.18131640 eV
energy without entropy = -96.20391556 energy(sigma->0) = -96.18884945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4100063E+01 (-0.4090217E+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 = 935.63390357
-Hartree energ DENC = -2728.95893325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90286915
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02744705
eigenvalues EBANDS = -739.61148422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28137970 eV
energy without entropy = -100.30882675 energy(sigma->0) = -100.29052872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7773511E-01 (-0.7770797E-01)
number of electron 49.9999882 magnetization
augmentation part 2.6859842 magnetization
Broyden mixing:
rms(total) = 0.22355E+01 rms(broyden)= 0.22344E+01
rms(prec ) = 0.27492E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2728.95893325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90286915
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02713798
eigenvalues EBANDS = -739.68891026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35911481 eV
energy without entropy = -100.38625280 energy(sigma->0) = -100.36816081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8710709E+01 (-0.3112927E+01)
number of electron 49.9999901 magnetization
augmentation part 2.1221464 magnetization
Broyden mixing:
rms(total) = 0.11648E+01 rms(broyden)= 0.11645E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2833.33674547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65165925
PAW double counting = 3117.59270859 -3056.03044710
entropy T*S EENTRO = 0.02579639
eigenvalues EBANDS = -631.82043260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64840616 eV
energy without entropy = -91.67420255 energy(sigma->0) = -91.65700496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8636215E+00 (-0.1788028E+00)
number of electron 49.9999903 magnetization
augmentation part 2.0378326 magnetization
Broyden mixing:
rms(total) = 0.48258E+00 rms(broyden)= 0.48252E+00
rms(prec ) = 0.59292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
1.1318 1.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2860.53310313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76870786
PAW double counting = 4747.08117192 -4685.64340205
entropy T*S EENTRO = 0.02603942
eigenvalues EBANDS = -605.75325349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78478470 eV
energy without entropy = -90.81082412 energy(sigma->0) = -90.79346451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4097558E+00 (-0.5651854E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0582682 magnetization
Broyden mixing:
rms(total) = 0.16520E+00 rms(broyden)= 0.16517E+00
rms(prec ) = 0.23256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
2.1730 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2876.85848619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06206962
PAW double counting = 5487.93967674 -5426.51708246
entropy T*S EENTRO = 0.02490490
eigenvalues EBANDS = -590.29516624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37502887 eV
energy without entropy = -90.39993377 energy(sigma->0) = -90.38333050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9423411E-01 (-0.1242428E-01)
number of electron 49.9999901 magnetization
augmentation part 2.0623895 magnetization
Broyden mixing:
rms(total) = 0.48330E-01 rms(broyden)= 0.48281E-01
rms(prec ) = 0.97883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
2.2793 1.1395 1.1395 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2892.63108788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03919701
PAW double counting = 5780.41245227 -5719.04049539
entropy T*S EENTRO = 0.02664981
eigenvalues EBANDS = -575.35656535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28079476 eV
energy without entropy = -90.30744457 energy(sigma->0) = -90.28967803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9648254E-02 (-0.2994486E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0558669 magnetization
Broyden mixing:
rms(total) = 0.33176E-01 rms(broyden)= 0.33167E-01
rms(prec ) = 0.68973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
2.2339 1.6533 1.0644 1.0644 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2898.42930251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29365680
PAW double counting = 5811.97156173 -5750.61102555
entropy T*S EENTRO = 0.02566648
eigenvalues EBANDS = -569.79075824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27114651 eV
energy without entropy = -90.29681299 energy(sigma->0) = -90.27970200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2080923E-02 (-0.1232803E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0545918 magnetization
Broyden mixing:
rms(total) = 0.24582E-01 rms(broyden)= 0.24541E-01
rms(prec ) = 0.51089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
2.3650 2.3650 1.0606 1.0606 0.8207 0.8207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2902.65823101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39637615
PAW double counting = 5790.29563308 -5728.91383039
entropy T*S EENTRO = 0.02468429
eigenvalues EBANDS = -565.68691432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27322743 eV
energy without entropy = -90.29791172 energy(sigma->0) = -90.28145553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1818728E-02 (-0.3228810E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0541077 magnetization
Broyden mixing:
rms(total) = 0.12060E-01 rms(broyden)= 0.12016E-01
rms(prec ) = 0.28691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
2.6256 2.6256 1.1840 1.1840 0.9801 0.7858 0.7858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2905.80306931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48167539
PAW double counting = 5778.41356994 -5717.02083874
entropy T*S EENTRO = 0.02580320
eigenvalues EBANDS = -562.64124140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27504616 eV
energy without entropy = -90.30084936 energy(sigma->0) = -90.28364722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4267625E-02 (-0.2870808E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0562299 magnetization
Broyden mixing:
rms(total) = 0.96087E-02 rms(broyden)= 0.96053E-02
rms(prec ) = 0.18842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
3.1045 2.4884 1.7757 1.1335 1.1335 0.9345 0.7678 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2907.20057854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47412893
PAW double counting = 5757.21192895 -5695.79976419
entropy T*S EENTRO = 0.02525104
eigenvalues EBANDS = -561.25933473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27931378 eV
energy without entropy = -90.30456482 energy(sigma->0) = -90.28773080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3642299E-02 (-0.1005442E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0555664 magnetization
Broyden mixing:
rms(total) = 0.42181E-02 rms(broyden)= 0.42135E-02
rms(prec ) = 0.97736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6885
4.5687 2.6322 2.1844 1.1478 1.1478 1.0413 0.9581 0.7581 0.7581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2908.82200906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51308028
PAW double counting = 5760.82055293 -5699.40954843
entropy T*S EENTRO = 0.02546773
eigenvalues EBANDS = -559.67955431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28295608 eV
energy without entropy = -90.30842382 energy(sigma->0) = -90.29144533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2937931E-02 (-0.5457524E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0545338 magnetization
Broyden mixing:
rms(total) = 0.32231E-02 rms(broyden)= 0.32213E-02
rms(prec ) = 0.60402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
4.9838 2.6330 2.3138 1.1389 1.1389 1.1932 1.1932 0.9531 0.7612 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2909.44279386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51310682
PAW double counting = 5758.82928321 -5697.41914502
entropy T*S EENTRO = 0.02534850
eigenvalues EBANDS = -559.06074843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28589401 eV
energy without entropy = -90.31124251 energy(sigma->0) = -90.29434351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2204145E-02 (-0.2865652E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0551367 magnetization
Broyden mixing:
rms(total) = 0.19429E-02 rms(broyden)= 0.19397E-02
rms(prec ) = 0.37034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
6.2108 2.9562 2.4308 1.9438 1.1301 1.1301 0.7647 0.7647 0.9999 0.9999
0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2909.52778240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50638803
PAW double counting = 5758.22705611 -5696.81598758
entropy T*S EENTRO = 0.02548380
eigenvalues EBANDS = -558.97231087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28809816 eV
energy without entropy = -90.31358196 energy(sigma->0) = -90.29659276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9771931E-03 (-0.1128133E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0552473 magnetization
Broyden mixing:
rms(total) = 0.16016E-02 rms(broyden)= 0.16006E-02
rms(prec ) = 0.23678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
6.2191 2.8859 2.3844 2.0284 1.0879 1.0879 1.1323 1.1323 0.7642 0.7642
0.9246 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2909.50842977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50069628
PAW double counting = 5758.14647690 -5696.73583662
entropy T*S EENTRO = 0.02539030
eigenvalues EBANDS = -558.98642719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28907535 eV
energy without entropy = -90.31446565 energy(sigma->0) = -90.29753878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4415021E-03 (-0.1263426E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0548423 magnetization
Broyden mixing:
rms(total) = 0.14226E-02 rms(broyden)= 0.14211E-02
rms(prec ) = 0.19993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
6.9009 3.5999 2.4215 2.4215 1.3742 1.1225 1.1225 0.7664 0.7664 1.0535
1.0535 0.8314 0.8314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2909.54560564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50239338
PAW double counting = 5759.89133086 -5698.48119200
entropy T*S EENTRO = 0.02536968
eigenvalues EBANDS = -558.95086790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28951685 eV
energy without entropy = -90.31488653 energy(sigma->0) = -90.29797341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.1923290E-03 (-0.2952802E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0548853 magnetization
Broyden mixing:
rms(total) = 0.12406E-02 rms(broyden)= 0.12405E-02
rms(prec ) = 0.16160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8565
7.1390 4.0238 2.5996 2.3734 1.6552 1.1145 1.1145 0.9953 0.9953 0.9008
0.7634 0.7634 0.7766 0.7766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2909.51809056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50046635
PAW double counting = 5759.88019697 -5698.46962059
entropy T*S EENTRO = 0.02538072
eigenvalues EBANDS = -558.97709683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28970918 eV
energy without entropy = -90.31508990 energy(sigma->0) = -90.29816942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4882530E-04 (-0.1147627E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0549684 magnetization
Broyden mixing:
rms(total) = 0.63124E-03 rms(broyden)= 0.63098E-03
rms(prec ) = 0.82547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
7.3209 4.1840 2.5287 2.5287 1.0250 1.0250 1.1880 1.1880 1.3606 1.3109
0.7648 0.7648 1.0815 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2909.51706053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50064998
PAW double counting = 5759.74030046 -5698.32959843
entropy T*S EENTRO = 0.02538865
eigenvalues EBANDS = -558.97849290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28975801 eV
energy without entropy = -90.31514666 energy(sigma->0) = -90.29822089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.6839993E-04 (-0.1728493E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0549798 magnetization
Broyden mixing:
rms(total) = 0.28809E-03 rms(broyden)= 0.28722E-03
rms(prec ) = 0.39166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9101
7.6274 4.6505 2.7123 2.7123 2.1030 1.4531 0.9667 0.9667 1.1115 1.1115
0.7648 0.7648 1.0020 1.0020 0.8971 0.7164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2909.50567314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50032596
PAW double counting = 5758.86862983 -5697.45795139
entropy T*S EENTRO = 0.02539309
eigenvalues EBANDS = -558.98960552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28982641 eV
energy without entropy = -90.31521949 energy(sigma->0) = -90.29829077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2117746E-04 (-0.4444270E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0549894 magnetization
Broyden mixing:
rms(total) = 0.36125E-03 rms(broyden)= 0.36120E-03
rms(prec ) = 0.45277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8730
7.7276 4.7951 2.8892 2.6059 2.0882 1.4503 0.9586 0.9586 0.7646 0.7646
1.0767 1.0767 0.9767 0.9767 0.9084 0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2909.50757228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50066626
PAW double counting = 5758.85043431 -5697.43977991
entropy T*S EENTRO = 0.02539097
eigenvalues EBANDS = -558.98804171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28984758 eV
energy without entropy = -90.31523855 energy(sigma->0) = -90.29831124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2532320E-05 (-0.8240533E-07)
number of electron 49.9999902 magnetization
augmentation part 2.0549894 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.63390357
-Hartree energ DENC = -2909.50759566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50064574
PAW double counting = 5758.86856022 -5697.45788791
entropy T*S EENTRO = 0.02539125
eigenvalues EBANDS = -558.98801852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28985012 eV
energy without entropy = -90.31524136 energy(sigma->0) = -90.29831387
--------------------------------------------------------------------------------------------------------
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 -79.6481 2 -79.5574 3 -79.5808 4 -79.5471 5 -93.0516
6 -93.0598 7 -92.8878 8 -92.6549 9 -39.6064 10 -39.5882
11 -39.5926 12 -39.5864 13 -39.5020 14 -39.4020 15 -39.5841
16 -39.5325 17 -39.5964 18 -43.9892
E-fermi : -5.6792 XC(G=0): -2.6568 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1812 2.00000
2 -23.9164 2.00000
3 -23.5649 2.00000
4 -23.2657 2.00000
5 -14.0883 2.00000
6 -13.3959 2.00000
7 -12.5433 2.00000
8 -11.5097 2.00000
9 -10.4086 2.00000
10 -9.8491 2.00000
11 -9.3141 2.00000
12 -9.2878 2.00000
13 -8.7885 2.00000
14 -8.7171 2.00000
15 -8.3593 2.00000
16 -8.0494 2.00000
17 -7.8102 2.00000
18 -7.2610 2.00000
19 -7.1812 2.00000
20 -7.0663 2.00000
21 -6.6956 2.00000
22 -6.3517 2.00002
23 -6.1703 2.00282
24 -5.8800 2.05109
25 -5.8263 1.94336
26 -0.0649 0.00000
27 0.1974 0.00000
28 0.5122 0.00000
29 0.6634 0.00000
30 0.9630 0.00000
31 1.1810 0.00000
32 1.4090 0.00000
33 1.5177 0.00000
34 1.5904 0.00000
35 1.8001 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1818 2.00000
2 -23.9169 2.00000
3 -23.5652 2.00000
4 -23.2663 2.00000
5 -14.0885 2.00000
6 -13.3962 2.00000
7 -12.5437 2.00000
8 -11.5106 2.00000
9 -10.4073 2.00000
10 -9.8500 2.00000
11 -9.3175 2.00000
12 -9.2876 2.00000
13 -8.7881 2.00000
14 -8.7164 2.00000
15 -8.3597 2.00000
16 -8.0507 2.00000
17 -7.8109 2.00000
18 -7.2609 2.00000
19 -7.1817 2.00000
20 -7.0682 2.00000
21 -6.6964 2.00000
22 -6.3538 2.00002
23 -6.1714 2.00275
24 -5.8760 2.04681
25 -5.8322 1.96128
26 0.1244 0.00000
27 0.2587 0.00000
28 0.4888 0.00000
29 0.5796 0.00000
30 0.8998 0.00000
31 1.0259 0.00000
32 1.3424 0.00000
33 1.4240 0.00000
34 1.6069 0.00000
35 1.7112 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1816 2.00000
2 -23.9168 2.00000
3 -23.5653 2.00000
4 -23.2664 2.00000
5 -14.0880 2.00000
6 -13.3962 2.00000
7 -12.5452 2.00000
8 -11.5105 2.00000
9 -10.4037 2.00000
10 -9.8517 2.00000
11 -9.3172 2.00000
12 -9.2918 2.00000
13 -8.7884 2.00000
14 -8.7113 2.00000
15 -8.3610 2.00000
16 -8.0514 2.00000
17 -7.8150 2.00000
18 -7.2578 2.00000
19 -7.1826 2.00000
20 -7.0681 2.00000
21 -6.6956 2.00000
22 -6.3479 2.00002
23 -6.1753 2.00252
24 -5.8811 2.05225
25 -5.8232 1.93337
26 0.0024 0.00000
27 0.2676 0.00000
28 0.4959 0.00000
29 0.6952 0.00000
30 0.9024 0.00000
31 1.0561 0.00000
32 1.1580 0.00000
33 1.5595 0.00000
34 1.7084 0.00000
35 1.7759 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1818 2.00000
2 -23.9168 2.00000
3 -23.5652 2.00000
4 -23.2663 2.00000
5 -14.0885 2.00000
6 -13.3961 2.00000
7 -12.5437 2.00000
8 -11.5104 2.00000
9 -10.4085 2.00000
10 -9.8496 2.00000
11 -9.3145 2.00000
12 -9.2885 2.00000
13 -8.7886 2.00000
14 -8.7176 2.00000
15 -8.3594 2.00000
16 -8.0510 2.00000
17 -7.8106 2.00000
18 -7.2613 2.00000
19 -7.1819 2.00000
20 -7.0673 2.00000
21 -6.6965 2.00000
22 -6.3520 2.00002
23 -6.1713 2.00276
24 -5.8801 2.05119
25 -5.8279 1.94835
26 -0.0073 0.00000
27 0.2221 0.00000
28 0.5709 0.00000
29 0.7132 0.00000
30 0.7327 0.00000
31 1.2547 0.00000
32 1.3393 0.00000
33 1.4561 0.00000
34 1.5996 0.00000
35 1.6788 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1816 2.00000
2 -23.9168 2.00000
3 -23.5653 2.00000
4 -23.2664 2.00000
5 -14.0880 2.00000
6 -13.3962 2.00000
7 -12.5451 2.00000
8 -11.5106 2.00000
9 -10.4019 2.00000
10 -9.8523 2.00000
11 -9.3200 2.00000
12 -9.2911 2.00000
13 -8.7875 2.00000
14 -8.7098 2.00000
15 -8.3610 2.00000
16 -8.0521 2.00000
17 -7.8152 2.00000
18 -7.2570 2.00000
19 -7.1824 2.00000
20 -7.0694 2.00000
21 -6.6957 2.00000
22 -6.3495 2.00002
23 -6.1756 2.00251
24 -5.8765 2.04736
25 -5.8280 1.94874
26 0.1861 0.00000
27 0.3222 0.00000
28 0.5181 0.00000
29 0.6007 0.00000
30 0.8321 0.00000
31 1.0365 0.00000
32 1.2043 0.00000
33 1.3947 0.00000
34 1.4455 0.00000
35 1.6925 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1816 2.00000
2 -23.9168 2.00000
3 -23.5652 2.00000
4 -23.2664 2.00000
5 -14.0880 2.00000
6 -13.3961 2.00000
7 -12.5452 2.00000
8 -11.5104 2.00000
9 -10.4032 2.00000
10 -9.8520 2.00000
11 -9.3171 2.00000
12 -9.2921 2.00000
13 -8.7880 2.00000
14 -8.7111 2.00000
15 -8.3607 2.00000
16 -8.0525 2.00000
17 -7.8149 2.00000
18 -7.2573 2.00000
19 -7.1822 2.00000
20 -7.0683 2.00000
21 -6.6955 2.00000
22 -6.3475 2.00002
23 -6.1758 2.00250
24 -5.8807 2.05185
25 -5.8242 1.93664
26 0.0244 0.00000
27 0.3071 0.00000
28 0.5468 0.00000
29 0.7011 0.00000
30 0.8880 0.00000
31 0.9913 0.00000
32 1.3022 0.00000
33 1.4543 0.00000
34 1.5330 0.00000
35 1.6287 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1818 2.00000
2 -23.9169 2.00000
3 -23.5650 2.00000
4 -23.2664 2.00000
5 -14.0885 2.00000
6 -13.3962 2.00000
7 -12.5438 2.00000
8 -11.5105 2.00000
9 -10.4068 2.00000
10 -9.8503 2.00000
11 -9.3175 2.00000
12 -9.2878 2.00000
13 -8.7877 2.00000
14 -8.7161 2.00000
15 -8.3594 2.00000
16 -8.0516 2.00000
17 -7.8108 2.00000
18 -7.2602 2.00000
19 -7.1817 2.00000
20 -7.0686 2.00000
21 -6.6963 2.00000
22 -6.3534 2.00002
23 -6.1716 2.00274
24 -5.8753 2.04604
25 -5.8332 1.96391
26 0.1189 0.00000
27 0.2954 0.00000
28 0.5625 0.00000
29 0.6957 0.00000
30 0.9143 0.00000
31 0.9822 0.00000
32 1.2402 0.00000
33 1.3690 0.00000
34 1.5165 0.00000
35 1.6389 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1812 2.00000
2 -23.9165 2.00000
3 -23.5648 2.00000
4 -23.2660 2.00000
5 -14.0879 2.00000
6 -13.3959 2.00000
7 -12.5449 2.00000
8 -11.5102 2.00000
9 -10.4014 2.00000
10 -9.8523 2.00000
11 -9.3196 2.00000
12 -9.2911 2.00000
13 -8.7868 2.00000
14 -8.7094 2.00000
15 -8.3602 2.00000
16 -8.0527 2.00000
17 -7.8147 2.00000
18 -7.2559 2.00000
19 -7.1813 2.00000
20 -7.0690 2.00000
21 -6.6948 2.00000
22 -6.3484 2.00002
23 -6.1757 2.00250
24 -5.8756 2.04630
25 -5.8285 1.95018
26 0.1727 0.00000
27 0.3539 0.00000
28 0.5774 0.00000
29 0.6282 0.00000
30 0.8985 0.00000
31 1.0954 0.00000
32 1.1844 0.00000
33 1.3399 0.00000
34 1.4888 0.00000
35 1.6146 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
13.675 -16.755 -0.034 -0.018 0.006 0.042 0.022 -0.008
-16.755 20.559 0.043 0.022 -0.008 -0.054 -0.028 0.010
-0.034 0.043 -10.244 0.020 -0.051 12.653 -0.027 0.069
-0.018 0.022 0.020 -10.240 0.060 -0.027 12.647 -0.080
0.006 -0.008 -0.051 0.060 -10.332 0.069 -0.080 12.771
0.042 -0.054 12.653 -0.027 0.069 -15.547 0.036 -0.092
0.022 -0.028 -0.027 12.647 -0.080 0.036 -15.539 0.107
-0.008 0.010 0.069 -0.080 12.771 -0.092 0.107 -15.705
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.117 0.061 -0.021 0.047 0.025 -0.008
0.579 0.140 0.109 0.057 -0.019 0.021 0.011 -0.004
0.117 0.109 2.285 -0.044 0.105 0.289 -0.028 0.071
0.061 0.057 -0.044 2.284 -0.118 -0.028 0.283 -0.082
-0.021 -0.019 0.105 -0.118 2.465 0.071 -0.082 0.409
0.047 0.021 0.289 -0.028 0.071 0.041 -0.008 0.020
0.025 0.011 -0.028 0.283 -0.082 -0.008 0.041 -0.023
-0.008 -0.004 0.071 -0.082 0.409 0.020 -0.023 0.077
------------------------ 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 165.59551 1056.26125 -286.22495 -37.38074 -152.36174 -618.26785
Hartree 915.53826 1455.53695 538.43826 -16.72565 -91.90132 -450.60614
E(xc) -204.39633 -203.46115 -204.54281 -0.09678 -0.20679 -0.35022
Local -1668.40814 -3056.18417 -845.73024 44.59432 234.78124 1058.47313
n-local 15.65158 15.58877 16.61896 -0.71154 -0.07152 0.50957
augment 7.87646 6.22101 8.05367 0.70700 0.49974 0.26999
Kinetic 758.22255 715.67046 762.66566 9.66251 9.11039 9.63459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3870684 -2.8338146 -3.1883922 0.0491133 -0.1500050 -0.3369447
in kB -3.8245069 -4.5402735 -5.1083698 0.0786882 -0.2403346 -0.5398451
external PRESSURE = -4.4910500 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
-----------------------------------------------------------------------------------------------
-.484E+02 0.169E+03 0.626E+02 0.509E+02 -.183E+03 -.699E+02 -.245E+01 0.137E+02 0.718E+01 0.344E-03 -.161E-02 -.536E-03
-.524E+02 -.568E+02 0.900E+02 0.384E+02 0.557E+02 -.922E+02 0.141E+02 0.129E+01 0.220E+01 0.498E-03 -.179E-03 0.178E-03
0.699E+02 0.829E+02 -.163E+03 -.684E+02 -.901E+02 0.179E+03 -.141E+01 0.713E+01 -.154E+02 -.280E-03 -.427E-03 0.381E-05
0.556E+02 -.127E+03 0.543E+02 -.275E+02 0.110E+03 -.710E+02 -.282E+02 0.164E+02 0.167E+02 -.108E-03 0.162E-03 0.361E-03
0.906E+02 0.152E+03 0.373E+01 -.930E+02 -.155E+03 -.405E+01 0.240E+01 0.276E+01 0.333E+00 0.125E-02 -.625E-03 -.103E-02
-.162E+03 0.673E+02 0.407E+02 0.165E+03 -.679E+02 -.410E+02 -.350E+01 0.597E+00 0.296E+00 -.591E-03 -.215E-02 0.482E-03
0.811E+02 -.707E+02 -.153E+03 -.825E+02 0.730E+02 0.155E+03 0.144E+01 -.226E+01 -.235E+01 -.245E-03 0.355E-03 0.375E-03
-.531E+02 -.144E+03 0.476E+02 0.535E+02 0.148E+03 -.481E+02 -.364E+00 -.384E+01 0.422E+00 0.126E-03 0.138E-02 -.105E-03
0.363E+01 0.446E+02 -.250E+02 -.330E+01 -.473E+02 0.267E+02 -.312E+00 0.266E+01 -.172E+01 0.432E-04 -.134E-03 -.590E-04
0.411E+02 0.198E+02 0.303E+02 -.435E+02 -.200E+02 -.325E+02 0.234E+01 0.215E+00 0.212E+01 0.138E-04 -.105E-03 -.643E-04
-.286E+02 0.221E+02 0.409E+02 0.297E+02 -.233E+02 -.435E+02 -.115E+01 0.116E+01 0.269E+01 0.211E-04 -.217E-03 0.488E-05
-.435E+02 0.803E+01 -.280E+02 0.456E+02 -.806E+01 0.302E+02 -.208E+01 0.461E-01 -.232E+01 0.536E-04 -.140E-03 0.201E-04
0.456E+02 -.898E+01 -.244E+02 -.488E+02 0.918E+01 0.252E+02 0.304E+01 -.211E+00 -.852E+00 -.740E-04 0.119E-04 0.539E-04
-.157E+02 -.211E+02 -.455E+02 0.176E+02 0.221E+02 0.479E+02 -.187E+01 -.107E+01 -.236E+01 0.177E-05 0.791E-04 0.718E-04
0.177E+02 -.359E+02 0.981E+01 -.204E+02 0.374E+02 -.938E+01 0.273E+01 -.143E+01 -.497E+00 0.225E-04 0.228E-03 0.313E-05
-.166E+02 -.192E+02 0.388E+02 0.176E+02 0.197E+02 -.415E+02 -.928E+00 -.572E+00 0.284E+01 0.201E-04 0.172E-03 -.322E-04
-.316E+02 -.255E+02 -.192E+02 0.337E+02 0.265E+02 0.212E+02 -.203E+01 -.101E+01 -.205E+01 -.274E-04 0.143E-03 -.136E-04
0.600E+02 -.857E+02 0.293E+02 -.645E+02 0.923E+02 -.318E+02 0.437E+01 -.669E+01 0.250E+01 -.845E-04 0.229E-03 -.372E-05
-----------------------------------------------------------------------------------------------
0.139E+02 -.289E+02 -.977E+01 -.142E-13 0.995E-13 0.000E+00 -.139E+02 0.289E+02 0.978E+01 0.987E-03 -.283E-02 -.291E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65840 2.53420 4.88768 0.006792 -0.013401 -0.019562
5.43745 4.99904 4.16070 0.050866 0.187106 -0.043030
2.93157 3.50091 6.76514 0.053478 -0.066624 0.054871
2.83907 5.88525 5.64613 -0.052426 0.043882 -0.045062
3.25926 2.29499 5.70759 -0.010188 0.028851 0.010241
5.92568 3.46737 4.43430 0.028271 0.010822 -0.001745
2.53819 5.06597 7.04601 -0.018030 0.023878 0.046333
5.63291 6.62935 3.99012 0.039867 -0.119551 -0.083280
3.40168 1.04916 6.50382 0.009431 -0.040661 -0.005081
2.15721 2.18908 4.71451 -0.031624 -0.016813 -0.041077
6.47788 2.91257 3.16349 -0.020918 -0.033867 0.095025
6.93027 3.44876 5.54153 0.003690 0.015717 -0.073782
1.11023 5.17106 7.43642 -0.141880 -0.006673 -0.004976
3.40783 5.56052 8.14081 0.080790 -0.008440 0.050138
4.33873 7.32709 4.20919 0.059689 0.031146 -0.067128
6.10124 6.91241 2.59210 0.032799 -0.010736 0.143772
6.63597 7.12117 4.98875 -0.024917 -0.010306 -0.086532
2.31730 6.65627 5.38229 -0.065692 -0.014331 0.070876
-----------------------------------------------------------------------------------
total drift: -0.010570 -0.000670 0.013250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2898501162 eV
energy without entropy= -90.3152413642 energy(sigma->0) = -90.29831387
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.004 4.219
2 1.231 2.981 0.004 4.216
3 1.234 2.983 0.005 4.221
4 1.242 2.957 0.010 4.210
5 0.670 0.958 0.312 1.939
6 0.668 0.957 0.314 1.940
7 0.674 0.967 0.306 1.947
8 0.685 0.971 0.201 1.857
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.735
User time (sec): 160.435
System time (sec): 1.300
Elapsed time (sec): 162.069
Maximum memory used (kb): 889304.
Average memory used (kb): N/A
Minor page faults: 177892
Major page faults: 0
Voluntary context switches: 4996