./iterations/neb0_image02_iter211_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:20:24
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 0.460 0.260 0.491- 6 1.63 5 1.64
2 0.529 0.490 0.368- 8 1.64 6 1.65
3 0.314 0.358 0.698- 7 1.64 5 1.65
4 0.264 0.610 0.603- 18 0.96 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.347 0.429- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.247 0.505 0.729- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.558 0.651 0.358- 15 1.48 16 1.50 17 1.51 2 1.64
9 0.342 0.109 0.656- 5 1.49
10 0.208 0.241 0.496- 5 1.49
11 0.643 0.269 0.318- 6 1.48
12 0.683 0.377 0.535- 6 1.49
13 0.100 0.489 0.745- 7 1.49
14 0.313 0.555 0.853- 7 1.49
15 0.433 0.718 0.313- 8 1.48
16 0.669 0.681 0.262- 8 1.50
17 0.595 0.706 0.494- 8 1.51
18 0.340 0.668 0.596- 4 0.96
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)
0.460379600 0.259939000 0.491121240
0.529305060 0.489956960 0.367532760
0.314212820 0.358143630 0.698255900
0.263575850 0.610059270 0.603098550
0.327456980 0.238887450 0.584855160
0.583489400 0.346816550 0.429315080
0.246812950 0.504666480 0.729428280
0.557564690 0.651365520 0.358274640
0.342252960 0.109403280 0.656226070
0.208033290 0.240860100 0.496033150
0.642792200 0.268799020 0.318308830
0.683250780 0.377352220 0.535458690
0.099975400 0.488700270 0.745225010
0.313154330 0.554590210 0.852732930
0.433335460 0.718150750 0.313257860
0.669078930 0.680793290 0.262183320
0.595044920 0.705944280 0.493528220
0.340370590 0.668089730 0.596222360
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)
0.46037960 0.25993900 0.49112124
0.52930506 0.48995696 0.36753276
0.31421282 0.35814363 0.69825590
0.26357585 0.61005927 0.60309855
0.32745698 0.23888745 0.58485516
0.58348940 0.34681655 0.42931508
0.24681295 0.50466648 0.72942828
0.55756469 0.65136552 0.35827464
0.34225296 0.10940328 0.65622607
0.20803329 0.24086010 0.49603315
0.64279220 0.26879902 0.31830883
0.68325078 0.37735222 0.53545869
0.09997540 0.48870027 0.74522501
0.31315433 0.55459021 0.85273293
0.43333546 0.71815075 0.31325786
0.66907893 0.68079329 0.26218332
0.59504492 0.70594428 0.49352822
0.34037059 0.66808973 0.59622236
position of ions in cartesian coordinates (Angst):
4.60379600 2.59939000 4.91121240
5.29305060 4.89956960 3.67532760
3.14212820 3.58143630 6.98255900
2.63575850 6.10059270 6.03098550
3.27456980 2.38887450 5.84855160
5.83489400 3.46816550 4.29315080
2.46812950 5.04666480 7.29428280
5.57564690 6.51365520 3.58274640
3.42252960 1.09403280 6.56226070
2.08033290 2.40860100 4.96033150
6.42792200 2.68799020 3.18308830
6.83250780 3.77352220 5.35458690
0.99975400 4.88700270 7.45225010
3.13154330 5.54590210 8.52732930
4.33335460 7.18150750 3.13257860
6.69078930 6.80793290 2.62183320
5.95044920 7.05944280 4.93528220
3.40370590 6.68089730 5.96222360
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 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 : 624
total energy-change (2. order) : 0.3666590E+03 (-0.1429823E+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 = 847.88029920
-Hartree energ DENC = -2642.12914949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83136853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00290799
eigenvalues EBANDS = -271.65122301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.65902121 eV
energy without entropy = 366.65611322 energy(sigma->0) = 366.65805188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3653298E+03 (-0.3543780E+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 = 847.88029920
-Hartree energ DENC = -2642.12914949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83136853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00324632
eigenvalues EBANDS = -636.98136370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.32921886 eV
energy without entropy = 1.32597254 energy(sigma->0) = 1.32813675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9706590E+02 (-0.9673398E+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 = 847.88029920
-Hartree energ DENC = -2642.12914949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83136853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02289408
eigenvalues EBANDS = -734.06690679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.73667648 eV
energy without entropy = -95.75957056 energy(sigma->0) = -95.74430784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4506739E+01 (-0.4496033E+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 = 847.88029920
-Hartree energ DENC = -2642.12914949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83136853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02938478
eigenvalues EBANDS = -738.58013631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24341530 eV
energy without entropy = -100.27280008 energy(sigma->0) = -100.25321022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8844103E-01 (-0.8840235E-01)
number of electron 50.0000164 magnetization
augmentation part 2.6733452 magnetization
Broyden mixing:
rms(total) = 0.22235E+01 rms(broyden)= 0.22225E+01
rms(prec ) = 0.27352E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2642.12914949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83136853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02907385
eigenvalues EBANDS = -738.66826642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33185633 eV
energy without entropy = -100.36093018 energy(sigma->0) = -100.34154761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8663473E+01 (-0.3095588E+01)
number of electron 50.0000137 magnetization
augmentation part 2.1106633 magnetization
Broyden mixing:
rms(total) = 0.11715E+01 rms(broyden)= 0.11711E+01
rms(prec ) = 0.13046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2745.31878596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61358451
PAW double counting = 3105.95532906 -3044.37312290
entropy T*S EENTRO = 0.02530435
eigenvalues EBANDS = -632.08614282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66838337 eV
energy without entropy = -91.69368772 energy(sigma->0) = -91.67681816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8204796E+00 (-0.1832451E+00)
number of electron 50.0000135 magnetization
augmentation part 2.0224731 magnetization
Broyden mixing:
rms(total) = 0.48429E+00 rms(broyden)= 0.48422E+00
rms(prec ) = 0.59046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
1.1450 1.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2771.62040205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71525387
PAW double counting = 4737.15203241 -4675.68211127
entropy T*S EENTRO = 0.02414509
eigenvalues EBANDS = -606.95227227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84790382 eV
energy without entropy = -90.87204891 energy(sigma->0) = -90.85595218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3804556E+00 (-0.5543905E-01)
number of electron 50.0000137 magnetization
augmentation part 2.0459360 magnetization
Broyden mixing:
rms(total) = 0.16929E+00 rms(broyden)= 0.16928E+00
rms(prec ) = 0.22978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1985 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2786.37696033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94449015
PAW double counting = 5444.54843618 -5383.07904640
entropy T*S EENTRO = 0.02386798
eigenvalues EBANDS = -593.04368618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46744820 eV
energy without entropy = -90.49131618 energy(sigma->0) = -90.47540420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8514647E-01 (-0.1348526E-01)
number of electron 50.0000137 magnetization
augmentation part 2.0495583 magnetization
Broyden mixing:
rms(total) = 0.42787E-01 rms(broyden)= 0.42764E-01
rms(prec ) = 0.84659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
2.3907 1.1093 1.1093 1.4918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2802.28635150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97818688
PAW double counting = 5754.76515643 -5693.35154103
entropy T*S EENTRO = 0.02386154
eigenvalues EBANDS = -578.02706445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38230173 eV
energy without entropy = -90.40616327 energy(sigma->0) = -90.39025557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4947585E-02 (-0.4638426E-02)
number of electron 50.0000136 magnetization
augmentation part 2.0390435 magnetization
Broyden mixing:
rms(total) = 0.32648E-01 rms(broyden)= 0.32633E-01
rms(prec ) = 0.55142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
2.2222 2.2222 0.9240 1.1272 1.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2810.74084232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34298781
PAW double counting = 5794.51747911 -5733.11936670
entropy T*S EENTRO = 0.02380461
eigenvalues EBANDS = -569.91686705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37735414 eV
energy without entropy = -90.40115876 energy(sigma->0) = -90.38528901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4057801E-02 (-0.8113545E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0429452 magnetization
Broyden mixing:
rms(total) = 0.11296E-01 rms(broyden)= 0.11288E-01
rms(prec ) = 0.31187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.6410 2.1799 1.0358 1.0358 1.1418 1.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2811.45490880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27258817
PAW double counting = 5736.96421878 -5675.53008398
entropy T*S EENTRO = 0.02380506
eigenvalues EBANDS = -569.17248157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38141194 eV
energy without entropy = -90.40521700 energy(sigma->0) = -90.38934696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2235929E-02 (-0.4260287E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0445365 magnetization
Broyden mixing:
rms(total) = 0.11283E-01 rms(broyden)= 0.11280E-01
rms(prec ) = 0.22663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
2.6935 2.6935 1.1785 1.1785 0.9930 1.0361 1.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2814.00699924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35833359
PAW double counting = 5741.93100059 -5680.49020764
entropy T*S EENTRO = 0.02370586
eigenvalues EBANDS = -566.71493143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38364787 eV
energy without entropy = -90.40735373 energy(sigma->0) = -90.39154983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.3494787E-02 (-0.1499855E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0438807 magnetization
Broyden mixing:
rms(total) = 0.82672E-02 rms(broyden)= 0.82652E-02
rms(prec ) = 0.14557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
3.4000 2.3534 2.3534 0.9472 1.0992 1.0992 1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2815.27370477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35784735
PAW double counting = 5724.56577794 -5663.11814059
entropy T*S EENTRO = 0.02369141
eigenvalues EBANDS = -565.45806439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38714266 eV
energy without entropy = -90.41083407 energy(sigma->0) = -90.39503979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2962111E-02 (-0.1024930E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0423018 magnetization
Broyden mixing:
rms(total) = 0.52483E-02 rms(broyden)= 0.52465E-02
rms(prec ) = 0.84123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
4.5133 2.6019 2.3582 1.1619 1.1619 1.1393 0.9170 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2816.73652846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40644974
PAW double counting = 5740.30375123 -5678.85760351
entropy T*S EENTRO = 0.02370244
eigenvalues EBANDS = -564.04532661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39010477 eV
energy without entropy = -90.41380721 energy(sigma->0) = -90.39800558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1979104E-02 (-0.2780644E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0421113 magnetization
Broyden mixing:
rms(total) = 0.29418E-02 rms(broyden)= 0.29411E-02
rms(prec ) = 0.49061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
5.6656 2.7367 2.2710 1.8508 1.0151 1.0151 1.1150 1.1150 0.9483 0.9483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2817.08400654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40384466
PAW double counting = 5734.05470186 -5672.60862273
entropy T*S EENTRO = 0.02366148
eigenvalues EBANDS = -563.69711301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39208387 eV
energy without entropy = -90.41574536 energy(sigma->0) = -90.39997104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1434717E-02 (-0.3743170E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0434014 magnetization
Broyden mixing:
rms(total) = 0.27038E-02 rms(broyden)= 0.27018E-02
rms(prec ) = 0.38042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8147
5.9089 2.7612 2.4826 1.8471 0.9983 0.9983 1.1250 1.1250 0.9752 0.9752
0.7650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2816.97565485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38899758
PAW double counting = 5730.20936098 -5668.76062660
entropy T*S EENTRO = 0.02364721
eigenvalues EBANDS = -563.79469331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39351859 eV
energy without entropy = -90.41716580 energy(sigma->0) = -90.40140099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4672017E-03 (-0.7051240E-05)
number of electron 50.0000136 magnetization
augmentation part 2.0431888 magnetization
Broyden mixing:
rms(total) = 0.17321E-02 rms(broyden)= 0.17319E-02
rms(prec ) = 0.23112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
6.1216 2.8035 2.3786 2.1592 1.4396 1.0420 1.0420 1.1004 1.1004 0.8839
0.8918 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2817.05187064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39220455
PAW double counting = 5733.18480708 -5671.73720808
entropy T*S EENTRO = 0.02368064
eigenvalues EBANDS = -563.72104974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39398579 eV
energy without entropy = -90.41766643 energy(sigma->0) = -90.40187934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2912955E-03 (-0.9333976E-05)
number of electron 50.0000136 magnetization
augmentation part 2.0427986 magnetization
Broyden mixing:
rms(total) = 0.12373E-02 rms(broyden)= 0.12360E-02
rms(prec ) = 0.16746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
6.9426 3.5552 2.5386 2.1185 1.4285 1.1052 1.1052 0.9478 0.9478 0.9719
0.9719 0.9580 0.9580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2817.03576897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39084390
PAW double counting = 5734.61956628 -5673.17240436
entropy T*S EENTRO = 0.02368578
eigenvalues EBANDS = -563.73565012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39427709 eV
energy without entropy = -90.41796287 energy(sigma->0) = -90.40217235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7920107E-04 (-0.1129796E-05)
number of electron 50.0000136 magnetization
augmentation part 2.0428073 magnetization
Broyden mixing:
rms(total) = 0.68230E-03 rms(broyden)= 0.68219E-03
rms(prec ) = 0.92702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9071
7.1368 3.8685 2.5721 2.1970 1.6766 1.1162 1.1162 1.1278 1.1278 1.0293
1.0293 0.9723 0.9204 0.8094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2817.03833161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39040449
PAW double counting = 5734.19723714 -5672.75001434
entropy T*S EENTRO = 0.02366056
eigenvalues EBANDS = -563.73276292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39435629 eV
energy without entropy = -90.41801685 energy(sigma->0) = -90.40224314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.8736902E-04 (-0.3939662E-05)
number of electron 50.0000136 magnetization
augmentation part 2.0429420 magnetization
Broyden mixing:
rms(total) = 0.76294E-03 rms(broyden)= 0.76191E-03
rms(prec ) = 0.97967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8925
7.2972 4.1502 2.5401 2.5401 1.6710 1.0262 1.0262 1.0266 1.0266 1.2256
1.1114 1.1114 0.9290 0.9290 0.7778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2817.02131361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38961788
PAW double counting = 5733.57399724 -5672.12651135
entropy T*S EENTRO = 0.02364110
eigenvalues EBANDS = -563.74932531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39444366 eV
energy without entropy = -90.41808476 energy(sigma->0) = -90.40232402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2712109E-04 (-0.5184980E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0429068 magnetization
Broyden mixing:
rms(total) = 0.29565E-03 rms(broyden)= 0.29558E-03
rms(prec ) = 0.38615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
7.5662 4.3720 2.6490 2.4911 1.8302 1.1209 1.1209 1.4726 1.0378 1.0378
1.0992 1.0992 1.0092 0.9774 0.8463 0.8463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2817.01219422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38933303
PAW double counting = 5733.93699961 -5672.48968407
entropy T*S EENTRO = 0.02365923
eigenvalues EBANDS = -563.75803475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39447078 eV
energy without entropy = -90.41813000 energy(sigma->0) = -90.40235719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1550100E-04 (-0.9908549E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0428369 magnetization
Broyden mixing:
rms(total) = 0.39363E-03 rms(broyden)= 0.39323E-03
rms(prec ) = 0.48097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9002
7.7774 4.6668 2.8866 2.3881 1.9405 1.6197 1.0326 1.0326 1.0326 1.0326
1.1349 1.1349 0.9113 0.9113 1.0373 0.9500 0.8145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2817.01826669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38986893
PAW double counting = 5734.13002565 -5672.68281288
entropy T*S EENTRO = 0.02366830
eigenvalues EBANDS = -563.75241999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39448628 eV
energy without entropy = -90.41815458 energy(sigma->0) = -90.40237571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.5296877E-05 (-0.1344333E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0428369 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.88029920
-Hartree energ DENC = -2817.01699925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38982021
PAW double counting = 5733.90747259 -5672.46020052
entropy T*S EENTRO = 0.02366424
eigenvalues EBANDS = -563.75369924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39449158 eV
energy without entropy = -90.41815582 energy(sigma->0) = -90.40237966
--------------------------------------------------------------------------------------------------------
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 -79.7952 2 -79.6718 3 -79.6137 4 -79.6279 5 -93.1716
6 -93.1362 7 -92.9242 8 -92.8087 9 -39.7547 10 -39.6947
11 -39.6681 12 -39.6842 13 -39.5010 14 -39.5968 15 -39.8049
16 -39.7202 17 -39.7652 18 -44.0330
E-fermi : -5.8381 XC(G=0): -2.6707 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2228 2.00000
2 -24.0341 2.00000
3 -23.6597 2.00000
4 -23.3753 2.00000
5 -14.1371 2.00000
6 -13.3481 2.00000
7 -12.6716 2.00000
8 -11.6342 2.00000
9 -10.5628 2.00000
10 -9.7464 2.00000
11 -9.4895 2.00000
12 -9.2748 2.00000
13 -9.0158 2.00000
14 -8.6189 2.00000
15 -8.4600 2.00000
16 -8.1924 2.00000
17 -7.9614 2.00000
18 -7.6777 2.00000
19 -7.1411 2.00000
20 -6.8304 2.00000
21 -6.7030 2.00000
22 -6.5137 2.00002
23 -6.4644 2.00009
24 -6.1426 2.05327
25 -5.9845 1.94117
26 -0.0736 0.00000
27 0.0969 0.00000
28 0.5216 0.00000
29 0.5947 0.00000
30 0.7084 0.00000
31 1.1078 0.00000
32 1.4084 0.00000
33 1.4941 0.00000
34 1.5420 0.00000
35 1.7140 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2234 2.00000
2 -24.0346 2.00000
3 -23.6603 2.00000
4 -23.3758 2.00000
5 -14.1373 2.00000
6 -13.3485 2.00000
7 -12.6720 2.00000
8 -11.6345 2.00000
9 -10.5623 2.00000
10 -9.7464 2.00000
11 -9.4919 2.00000
12 -9.2751 2.00000
13 -9.0154 2.00000
14 -8.6194 2.00000
15 -8.4601 2.00000
16 -8.1919 2.00000
17 -7.9623 2.00000
18 -7.6785 2.00000
19 -7.1437 2.00000
20 -6.8318 2.00000
21 -6.7036 2.00000
22 -6.5139 2.00002
23 -6.4671 2.00008
24 -6.1360 2.05622
25 -5.9915 1.96241
26 -0.0233 0.00000
27 0.1559 0.00000
28 0.5413 0.00000
29 0.6324 0.00000
30 0.7513 0.00000
31 0.8772 0.00000
32 1.2504 0.00000
33 1.4318 0.00000
34 1.6357 0.00000
35 1.7414 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0346 2.00000
3 -23.6603 2.00000
4 -23.3758 2.00000
5 -14.1369 2.00000
6 -13.3484 2.00000
7 -12.6731 2.00000
8 -11.6348 2.00000
9 -10.5601 2.00000
10 -9.7477 2.00000
11 -9.4903 2.00000
12 -9.2766 2.00000
13 -9.0157 2.00000
14 -8.6185 2.00000
15 -8.4615 2.00000
16 -8.1942 2.00000
17 -7.9643 2.00000
18 -7.6766 2.00000
19 -7.1412 2.00000
20 -6.8313 2.00000
21 -6.7060 2.00000
22 -6.5172 2.00002
23 -6.4617 2.00010
24 -6.1436 2.05282
25 -5.9808 1.92900
26 -0.0539 0.00000
27 0.1583 0.00000
28 0.5024 0.00000
29 0.6136 0.00000
30 0.8675 0.00000
31 1.0038 0.00000
32 1.0527 0.00000
33 1.4411 0.00000
34 1.5733 0.00000
35 1.6805 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0346 2.00000
3 -23.6602 2.00000
4 -23.3757 2.00000
5 -14.1373 2.00000
6 -13.3482 2.00000
7 -12.6721 2.00000
8 -11.6348 2.00000
9 -10.5626 2.00000
10 -9.7471 2.00000
11 -9.4902 2.00000
12 -9.2761 2.00000
13 -9.0151 2.00000
14 -8.6187 2.00000
15 -8.4605 2.00000
16 -8.1936 2.00000
17 -7.9625 2.00000
18 -7.6780 2.00000
19 -7.1430 2.00000
20 -6.8291 2.00000
21 -6.7035 2.00000
22 -6.5139 2.00002
23 -6.4667 2.00008
24 -6.1437 2.05277
25 -5.9852 1.94325
26 -0.0238 0.00000
27 0.1560 0.00000
28 0.4999 0.00000
29 0.5913 0.00000
30 0.7532 0.00000
31 1.0027 0.00000
32 1.1751 0.00000
33 1.4619 0.00000
34 1.5619 0.00000
35 1.6719 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0346 2.00000
3 -23.6602 2.00000
4 -23.3758 2.00000
5 -14.1369 2.00000
6 -13.3484 2.00000
7 -12.6732 2.00000
8 -11.6346 2.00000
9 -10.5595 2.00000
10 -9.7471 2.00000
11 -9.4923 2.00000
12 -9.2764 2.00000
13 -9.0147 2.00000
14 -8.6184 2.00000
15 -8.4612 2.00000
16 -8.1935 2.00000
17 -7.9646 2.00000
18 -7.6766 2.00000
19 -7.1433 2.00000
20 -6.8317 2.00000
21 -6.7057 2.00000
22 -6.5164 2.00002
23 -6.4632 2.00009
24 -6.1363 2.05609
25 -5.9870 1.94887
26 -0.0107 0.00000
27 0.1915 0.00000
28 0.5452 0.00000
29 0.6881 0.00000
30 0.8152 0.00000
31 0.9606 0.00000
32 1.1681 0.00000
33 1.2955 0.00000
34 1.4804 0.00000
35 1.5971 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0344 2.00000
3 -23.6603 2.00000
4 -23.3758 2.00000
5 -14.1370 2.00000
6 -13.3481 2.00000
7 -12.6733 2.00000
8 -11.6350 2.00000
9 -10.5597 2.00000
10 -9.7478 2.00000
11 -9.4906 2.00000
12 -9.2775 2.00000
13 -9.0143 2.00000
14 -8.6176 2.00000
15 -8.4616 2.00000
16 -8.1950 2.00000
17 -7.9648 2.00000
18 -7.6764 2.00000
19 -7.1424 2.00000
20 -6.8290 2.00000
21 -6.7057 2.00000
22 -6.5167 2.00002
23 -6.4631 2.00009
24 -6.1441 2.05258
25 -5.9806 1.92847
26 -0.0269 0.00000
27 0.1953 0.00000
28 0.5488 0.00000
29 0.6329 0.00000
30 0.8244 0.00000
31 1.0063 0.00000
32 1.1321 0.00000
33 1.2583 0.00000
34 1.5181 0.00000
35 1.6476 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0345 2.00000
3 -23.6602 2.00000
4 -23.3758 2.00000
5 -14.1373 2.00000
6 -13.3483 2.00000
7 -12.6722 2.00000
8 -11.6347 2.00000
9 -10.5620 2.00000
10 -9.7466 2.00000
11 -9.4921 2.00000
12 -9.2759 2.00000
13 -9.0142 2.00000
14 -8.6185 2.00000
15 -8.4602 2.00000
16 -8.1928 2.00000
17 -7.9626 2.00000
18 -7.6782 2.00000
19 -7.1450 2.00000
20 -6.8298 2.00000
21 -6.7034 2.00000
22 -6.5135 2.00002
23 -6.4684 2.00008
24 -6.1361 2.05619
25 -5.9915 1.96222
26 0.0017 0.00000
27 0.2086 0.00000
28 0.5661 0.00000
29 0.6308 0.00000
30 0.7877 0.00000
31 0.9893 0.00000
32 1.2247 0.00000
33 1.3036 0.00000
34 1.4326 0.00000
35 1.6286 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2228 2.00000
2 -24.0342 2.00000
3 -23.6599 2.00000
4 -23.3754 2.00000
5 -14.1368 2.00000
6 -13.3479 2.00000
7 -12.6730 2.00000
8 -11.6345 2.00000
9 -10.5589 2.00000
10 -9.7470 2.00000
11 -9.4922 2.00000
12 -9.2769 2.00000
13 -9.0132 2.00000
14 -8.6171 2.00000
15 -8.4608 2.00000
16 -8.1938 2.00000
17 -7.9646 2.00000
18 -7.6758 2.00000
19 -7.1439 2.00000
20 -6.8292 2.00000
21 -6.7049 2.00000
22 -6.5156 2.00002
23 -6.4644 2.00009
24 -6.1357 2.05634
25 -5.9865 1.94749
26 0.0198 0.00000
27 0.2287 0.00000
28 0.5165 0.00000
29 0.6808 0.00000
30 0.9091 0.00000
31 1.0912 0.00000
32 1.1304 0.00000
33 1.3005 0.00000
34 1.3793 0.00000
35 1.5430 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
13.699 -16.786 -0.033 -0.015 0.003 0.042 0.019 -0.004
-16.786 20.599 0.042 0.019 -0.004 -0.053 -0.024 0.005
-0.033 0.042 -10.269 0.026 -0.047 12.688 -0.035 0.063
-0.015 0.019 0.026 -10.282 0.069 -0.035 12.706 -0.092
0.003 -0.004 -0.047 0.069 -10.354 0.063 -0.092 12.801
0.042 -0.053 12.688 -0.035 0.063 -15.597 0.047 -0.084
0.019 -0.024 -0.035 12.706 -0.092 0.047 -15.620 0.124
-0.004 0.005 0.063 -0.092 12.801 -0.084 0.124 -15.748
total augmentation occupancy for first ion, spin component: 1
3.030 0.583 0.116 0.050 -0.009 0.046 0.020 -0.004
0.583 0.141 0.107 0.048 -0.010 0.020 0.009 -0.002
0.116 0.107 2.282 -0.051 0.096 0.284 -0.035 0.064
0.050 0.048 -0.051 2.316 -0.142 -0.035 0.303 -0.095
-0.009 -0.010 0.096 -0.142 2.451 0.064 -0.095 0.398
0.046 0.020 0.284 -0.035 0.064 0.040 -0.010 0.018
0.020 0.009 -0.035 0.303 -0.095 -0.010 0.046 -0.027
-0.004 -0.002 0.064 -0.095 0.398 0.018 -0.027 0.073
------------------------ 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 -20.85259 877.59521 -8.86439 7.18766 -165.07894 -602.92086
Hartree 728.15747 1317.73863 771.11328 -31.59381 -95.71552 -429.57087
E(xc) -204.22745 -203.54783 -204.37303 0.19320 -0.17343 -0.32196
Local -1286.00192 -2749.72272 -1354.90379 37.67879 252.66535 1018.52118
n-local 16.81727 16.72814 15.98546 0.29409 -0.40816 -0.28744
augment 7.18546 6.48875 8.08162 -0.79914 0.40617 0.52079
Kinetic 748.76684 724.41956 762.07581 -12.95716 8.30179 14.05425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6218690 -2.7672026 -3.3519748 0.0036225 -0.0027420 -0.0049170
in kB -4.2006992 -4.4335492 -5.3704581 0.0058038 -0.0043932 -0.0078778
external PRESSURE = -4.6682355 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
-----------------------------------------------------------------------------------------------
-.392E+02 0.160E+03 0.510E+02 0.404E+02 -.174E+03 -.571E+02 -.131E+01 0.135E+02 0.619E+01 0.205E-03 -.497E-04 0.230E-03
-.124E+02 -.398E+02 0.125E+03 -.374E+01 0.348E+02 -.136E+03 0.162E+02 0.463E+01 0.104E+02 -.711E-03 -.461E-03 -.516E-03
0.166E+02 0.710E+02 -.162E+03 -.601E+01 -.764E+02 0.177E+03 -.105E+02 0.513E+01 -.162E+02 0.294E-03 -.390E-03 0.690E-03
0.105E+03 -.144E+03 0.527E+02 -.136E+03 0.140E+03 -.745E+02 0.300E+02 0.353E+01 0.218E+02 0.477E-03 0.431E-03 0.713E-03
0.945E+02 0.144E+03 -.301E+01 -.973E+02 -.147E+03 0.262E+01 0.281E+01 0.268E+01 0.542E+00 -.569E-03 0.122E-03 0.101E-02
-.156E+03 0.608E+02 0.318E+02 0.160E+03 -.616E+02 -.319E+02 -.398E+01 0.115E+01 -.761E-01 0.869E-04 0.131E-02 -.683E-03
0.869E+02 -.503E+02 -.140E+03 -.886E+02 0.519E+02 0.142E+03 0.156E+01 -.141E+01 -.245E+01 0.271E-03 -.742E-03 0.300E-03
-.491E+02 -.142E+03 0.464E+02 0.492E+02 0.146E+03 -.466E+02 0.610E-01 -.290E+01 0.225E+00 -.238E-03 -.117E-02 0.902E-04
0.356E+01 0.452E+02 -.225E+02 -.324E+01 -.479E+02 0.240E+02 -.317E+00 0.278E+01 -.154E+01 -.564E-04 -.710E-04 0.809E-04
0.441E+02 0.167E+02 0.265E+02 -.466E+02 -.167E+02 -.284E+02 0.253E+01 -.498E-01 0.190E+01 -.633E-04 -.510E-04 0.818E-04
-.298E+02 0.282E+02 0.355E+02 0.311E+02 -.300E+02 -.380E+02 -.129E+01 0.169E+01 0.243E+01 0.208E-04 -.356E-04 -.523E-04
-.442E+02 -.362E+00 -.269E+02 0.464E+02 0.967E+00 0.293E+02 -.212E+01 -.645E+00 -.225E+01 0.468E-04 0.639E-05 0.400E-04
0.488E+02 -.566E+00 -.180E+02 -.519E+02 0.222E+00 0.184E+02 0.316E+01 0.325E+00 -.335E+00 -.471E-04 -.537E-04 0.462E-04
-.930E+01 -.194E+02 -.450E+02 0.107E+02 0.205E+02 0.477E+02 -.140E+01 -.104E+01 -.264E+01 0.277E-04 0.125E-06 0.211E-04
0.236E+02 -.295E+02 0.220E+02 -.264E+02 0.310E+02 -.230E+02 0.268E+01 -.143E+01 0.976E+00 -.109E-04 0.481E-04 0.328E-05
-.307E+02 -.188E+02 0.276E+02 0.329E+02 0.194E+02 -.294E+02 -.227E+01 -.608E+00 0.196E+01 0.141E-04 0.381E-04 -.384E-04
-.206E+02 -.284E+02 -.249E+02 0.214E+02 0.294E+02 0.274E+02 -.788E+00 -.110E+01 -.266E+01 -.320E-04 0.421E-04 0.636E-04
-.608E+02 -.737E+02 0.390E+01 0.676E+02 0.790E+02 -.466E+01 -.661E+01 -.521E+01 0.810E+00 0.290E-03 0.243E-03 0.464E-04
-----------------------------------------------------------------------------------------------
-.284E+02 -.210E+02 -.191E+02 0.711E-13 -.426E-13 0.471E-13 0.284E+02 0.210E+02 0.191E+02 0.457E-05 -.782E-03 0.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60380 2.59939 4.91121 -0.127462 -0.103297 0.085974
5.29305 4.89957 3.67533 0.033715 -0.327936 0.076578
3.14213 3.58144 6.98256 0.137927 -0.356931 -0.238592
2.63576 6.10059 6.03099 -0.212179 -0.075784 0.016968
3.27457 2.38887 5.84855 -0.015215 0.262252 0.143649
5.83489 3.46817 4.29315 0.093788 0.334725 -0.194155
2.46813 5.04666 7.29428 -0.152024 0.140958 0.010998
5.57565 6.51366 3.58275 0.250482 0.180122 0.036342
3.42253 1.09403 6.56226 0.006310 0.007375 0.004552
2.08033 2.40860 4.96033 -0.026546 -0.033166 -0.004651
6.42792 2.68799 3.18309 0.022538 -0.082801 -0.035530
6.83251 3.77352 5.35459 0.020857 -0.038655 0.081459
0.99975 4.88700 7.45225 0.007728 -0.018372 0.010127
3.13154 5.54590 8.52733 0.021760 0.059612 0.014596
4.33335 7.18151 3.13258 -0.137439 0.066534 -0.068357
6.69079 6.80793 2.62183 -0.110546 -0.035319 0.099493
5.95045 7.05944 4.93528 -0.036557 -0.060223 -0.087628
3.40371 6.68090 5.96222 0.222863 0.080902 0.048178
-----------------------------------------------------------------------------------
total drift: -0.000864 -0.015675 0.002634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3944915771 eV
energy without entropy= -90.4181558167 energy(sigma->0) = -90.40237966
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.237 2.970 0.005 4.212
4 1.243 2.951 0.010 4.205
5 0.671 0.953 0.304 1.927
6 0.670 0.961 0.311 1.942
7 0.675 0.964 0.302 1.940
8 0.686 0.981 0.206 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.150
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.628
User time (sec): 161.848
System time (sec): 0.780
Elapsed time (sec): 162.747
Maximum memory used (kb): 885168.
Average memory used (kb): N/A
Minor page faults: 161310
Major page faults: 0
Voluntary context switches: 2675