./iterations/neb0_image04_iter215_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 06:31:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.257 0.489- 6 1.64 5 1.64
2 0.548 0.503 0.421- 6 1.63 8 1.64
3 0.291 0.349 0.677- 5 1.64 7 1.64
4 0.269 0.585 0.560- 18 0.97 7 1.65
5 0.326 0.229 0.570- 10 1.49 9 1.49 1 1.64 3 1.64
6 0.593 0.349 0.445- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.249 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.570 0.664 0.400- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.342 0.103 0.648- 5 1.49
10 0.216 0.217 0.470- 5 1.49
11 0.647 0.291 0.320- 6 1.48
12 0.696 0.345 0.552- 6 1.49
13 0.107 0.516 0.748- 7 1.50
14 0.344 0.558 0.807- 7 1.49
15 0.442 0.733 0.425- 8 1.48
16 0.612 0.691 0.260- 8 1.49
17 0.676 0.714 0.492- 8 1.49
18 0.216 0.664 0.544- 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)
0.465310720 0.256734830 0.488649400
0.548118630 0.503300800 0.420702420
0.290913460 0.348522620 0.677205860
0.269473870 0.584540760 0.559874180
0.325921640 0.228991170 0.570037460
0.593172710 0.348934600 0.445167400
0.249413980 0.505323780 0.703716900
0.570240470 0.664473010 0.399770580
0.341699060 0.102885410 0.648309490
0.216246280 0.216908280 0.469532370
0.646659520 0.291139630 0.319896800
0.696027610 0.345136850 0.552335200
0.106733930 0.516479630 0.747613370
0.343793830 0.557791670 0.806606910
0.441544980 0.732885040 0.425275480
0.612459890 0.690866140 0.259802250
0.675956370 0.713863890 0.492431360
0.216399040 0.663739740 0.544130720
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)
0.46531072 0.25673483 0.48864940
0.54811863 0.50330080 0.42070242
0.29091346 0.34852262 0.67720586
0.26947387 0.58454076 0.55987418
0.32592164 0.22899117 0.57003746
0.59317271 0.34893460 0.44516740
0.24941398 0.50532378 0.70371690
0.57024047 0.66447301 0.39977058
0.34169906 0.10288541 0.64830949
0.21624628 0.21690828 0.46953237
0.64665952 0.29113963 0.31989680
0.69602761 0.34513685 0.55233520
0.10673393 0.51647963 0.74761337
0.34379383 0.55779167 0.80660691
0.44154498 0.73288504 0.42527548
0.61245989 0.69086614 0.25980225
0.67595637 0.71386389 0.49243136
0.21639904 0.66373974 0.54413072
position of ions in cartesian coordinates (Angst):
4.65310720 2.56734830 4.88649400
5.48118630 5.03300800 4.20702420
2.90913460 3.48522620 6.77205860
2.69473870 5.84540760 5.59874180
3.25921640 2.28991170 5.70037460
5.93172710 3.48934600 4.45167400
2.49413980 5.05323780 7.03716900
5.70240470 6.64473010 3.99770580
3.41699060 1.02885410 6.48309490
2.16246280 2.16908280 4.69532370
6.46659520 2.91139630 3.19896800
6.96027610 3.45136850 5.52335200
1.06733930 5.16479630 7.47613370
3.43793830 5.57791670 8.06606910
4.41544980 7.32885040 4.25275480
6.12459890 6.90866140 2.59802250
6.75956370 7.13863890 4.92431360
2.16399040 6.63739740 5.44130720
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3657294E+03 (-0.1432954E+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 = 918.68740006
-Hartree energ DENC = -2711.63786790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89419628
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00308956
eigenvalues EBANDS = -273.93606291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.72939396 eV
energy without entropy = 365.73248352 energy(sigma->0) = 365.73042381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3647224E+03 (-0.3530202E+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 = 918.68740006
-Hartree energ DENC = -2711.63786790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89419628
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00619247
eigenvalues EBANDS = -638.66774668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.00699222 eV
energy without entropy = 1.00079975 energy(sigma->0) = 1.00492806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9700053E+02 (-0.9670052E+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 = 918.68740006
-Hartree energ DENC = -2711.63786790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89419628
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02427338
eigenvalues EBANDS = -735.68635506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99353526 eV
energy without entropy = -96.01780863 energy(sigma->0) = -96.00162638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4322185E+01 (-0.4313681E+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 = 918.68740006
-Hartree energ DENC = -2711.63786790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89419628
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02864406
eigenvalues EBANDS = -740.01291121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31572072 eV
energy without entropy = -100.34436478 energy(sigma->0) = -100.32526874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8401123E-01 (-0.8398192E-01)
number of electron 50.0000064 magnetization
augmentation part 2.6834220 magnetization
Broyden mixing:
rms(total) = 0.22370E+01 rms(broyden)= 0.22359E+01
rms(prec ) = 0.27508E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2711.63786790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89419628
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02850001
eigenvalues EBANDS = -740.09677839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39973195 eV
energy without entropy = -100.42823196 energy(sigma->0) = -100.40923196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8723059E+01 (-0.3113854E+01)
number of electron 50.0000053 magnetization
augmentation part 2.1191076 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2815.99441059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65732172
PAW double counting = 3120.50079616 -3058.93738784
entropy T*S EENTRO = 0.02570275
eigenvalues EBANDS = -632.25124637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67667292 eV
energy without entropy = -91.70237567 energy(sigma->0) = -91.68524050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8691237E+00 (-0.1786381E+00)
number of electron 50.0000050 magnetization
augmentation part 2.0362422 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48382E+00
rms(prec ) = 0.59531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
1.1217 1.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2843.00224976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77665565
PAW double counting = 4757.44824664 -4696.00674016
entropy T*S EENTRO = 0.02665765
eigenvalues EBANDS = -606.37267050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80754923 eV
energy without entropy = -90.83420689 energy(sigma->0) = -90.81643512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4139917E+00 (-0.5542088E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0554275 magnetization
Broyden mixing:
rms(total) = 0.17283E+00 rms(broyden)= 0.17280E+00
rms(prec ) = 0.23984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
2.1461 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2859.33917266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07215739
PAW double counting = 5494.64818984 -5433.22305006
entropy T*S EENTRO = 0.02469694
eigenvalues EBANDS = -590.89893030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39355758 eV
energy without entropy = -90.41825452 energy(sigma->0) = -90.40178989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9170982E-01 (-0.1445990E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0630528 magnetization
Broyden mixing:
rms(total) = 0.53068E-01 rms(broyden)= 0.53014E-01
rms(prec ) = 0.10417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
2.2637 1.1338 1.1338 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2874.28994185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01366103
PAW double counting = 5806.27171435 -5744.89673846
entropy T*S EENTRO = 0.02657135
eigenvalues EBANDS = -576.74966543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30184776 eV
energy without entropy = -90.32841911 energy(sigma->0) = -90.31070488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1252025E-01 (-0.3556023E-02)
number of electron 50.0000051 magnetization
augmentation part 2.0550398 magnetization
Broyden mixing:
rms(total) = 0.34372E-01 rms(broyden)= 0.34362E-01
rms(prec ) = 0.70466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
2.1940 1.7136 1.0487 1.0487 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2880.66095017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30579722
PAW double counting = 5846.71307980 -5785.35613015
entropy T*S EENTRO = 0.02537895
eigenvalues EBANDS = -570.63905442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28932751 eV
energy without entropy = -90.31470646 energy(sigma->0) = -90.29778716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1732564E-02 (-0.1006307E-02)
number of electron 50.0000051 magnetization
augmentation part 2.0511059 magnetization
Broyden mixing:
rms(total) = 0.22306E-01 rms(broyden)= 0.22274E-01
rms(prec ) = 0.48869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
2.3871 2.3871 1.0547 1.0547 0.8301 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2885.12339469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42032965
PAW double counting = 5817.80857431 -5756.43075026
entropy T*S EENTRO = 0.02449562
eigenvalues EBANDS = -566.31286596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29106008 eV
energy without entropy = -90.31555569 energy(sigma->0) = -90.29922528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2559001E-02 (-0.2888665E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0522225 magnetization
Broyden mixing:
rms(total) = 0.13238E-01 rms(broyden)= 0.13200E-01
rms(prec ) = 0.29854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
2.5517 2.5517 1.1757 1.1757 0.9721 0.7541 0.7541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2888.15520304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49066065
PAW double counting = 5793.76840685 -5732.37120052
entropy T*S EENTRO = 0.02559143
eigenvalues EBANDS = -563.37442571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29361908 eV
energy without entropy = -90.31921051 energy(sigma->0) = -90.30214955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3346881E-02 (-0.2311066E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0540514 magnetization
Broyden mixing:
rms(total) = 0.98382E-02 rms(broyden)= 0.98333E-02
rms(prec ) = 0.19671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
3.1685 2.4727 1.9691 1.1491 1.1491 0.9463 0.7536 0.7536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2889.59178589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50236533
PAW double counting = 5778.93699819 -5717.52489252
entropy T*S EENTRO = 0.02502017
eigenvalues EBANDS = -561.96722249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29696596 eV
energy without entropy = -90.32198613 energy(sigma->0) = -90.30530602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4628388E-02 (-0.2410790E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0528997 magnetization
Broyden mixing:
rms(total) = 0.55814E-02 rms(broyden)= 0.55785E-02
rms(prec ) = 0.10207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
4.2923 2.5260 2.1322 1.1443 1.1443 0.9553 0.8932 0.7202 0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2891.64516641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54335067
PAW double counting = 5779.09385466 -5717.68201762
entropy T*S EENTRO = 0.02504420
eigenvalues EBANDS = -559.95921110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30159435 eV
energy without entropy = -90.32663855 energy(sigma->0) = -90.30994241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1496965E-02 (-0.3298664E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0524983 magnetization
Broyden mixing:
rms(total) = 0.47781E-02 rms(broyden)= 0.47775E-02
rms(prec ) = 0.80185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6279
4.5017 2.5816 2.2895 1.1014 1.1014 1.1364 1.1364 0.9276 0.7514 0.7514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2891.92440137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53823395
PAW double counting = 5776.73253387 -5715.31993915
entropy T*S EENTRO = 0.02503633
eigenvalues EBANDS = -559.67710621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30309131 eV
energy without entropy = -90.32812764 energy(sigma->0) = -90.31143675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.2477215E-02 (-0.8617449E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0532884 magnetization
Broyden mixing:
rms(total) = 0.37216E-02 rms(broyden)= 0.37168E-02
rms(prec ) = 0.55930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6666
5.3489 2.6645 2.1852 1.5173 1.1057 1.1057 0.9920 0.9920 0.9323 0.7446
0.7446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2892.05430355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53146251
PAW double counting = 5777.12560369 -5715.71237573
entropy T*S EENTRO = 0.02512760
eigenvalues EBANDS = -559.54363430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30556853 eV
energy without entropy = -90.33069612 energy(sigma->0) = -90.31394439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8737051E-03 (-0.1527001E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0531899 magnetization
Broyden mixing:
rms(total) = 0.36079E-02 rms(broyden)= 0.36076E-02
rms(prec ) = 0.49332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7344
5.9212 2.9679 2.3193 2.0299 1.1623 1.1623 0.9854 0.9071 0.7417 0.7417
0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2892.05289405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52649607
PAW double counting = 5776.38283491 -5714.97051398
entropy T*S EENTRO = 0.02510873
eigenvalues EBANDS = -559.54002518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30644223 eV
energy without entropy = -90.33155097 energy(sigma->0) = -90.31481181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.6558075E-03 (-0.1574994E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0530481 magnetization
Broyden mixing:
rms(total) = 0.20364E-02 rms(broyden)= 0.20353E-02
rms(prec ) = 0.28471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7252
6.2611 3.0745 2.4003 1.6696 1.0227 1.0227 1.3127 1.1874 1.1874 0.7460
0.7460 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2892.09884882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52572130
PAW double counting = 5778.64964901 -5717.23747390
entropy T*S EENTRO = 0.02512925
eigenvalues EBANDS = -559.49382615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30709804 eV
energy without entropy = -90.33222729 energy(sigma->0) = -90.31547446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2848243E-03 (-0.7891883E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0528404 magnetization
Broyden mixing:
rms(total) = 0.91480E-03 rms(broyden)= 0.91269E-03
rms(prec ) = 0.12921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
6.7683 3.4219 2.4503 2.1749 0.9863 0.9863 1.3566 1.1606 1.1606 0.7463
0.7463 0.9523 0.9523 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2892.09200419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52611207
PAW double counting = 5779.02838025 -5717.61609310
entropy T*S EENTRO = 0.02509693
eigenvalues EBANDS = -559.50142608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30738286 eV
energy without entropy = -90.33247979 energy(sigma->0) = -90.31574851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1825006E-03 (-0.1891838E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0528551 magnetization
Broyden mixing:
rms(total) = 0.77350E-03 rms(broyden)= 0.77311E-03
rms(prec ) = 0.10196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8261
7.3710 3.9490 2.5998 2.2846 1.0329 1.0329 1.3705 1.1811 1.1811 0.7465
0.7465 1.0250 0.9276 0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2892.08399424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52551668
PAW double counting = 5778.40761842 -5716.99507185
entropy T*S EENTRO = 0.02508331
eigenvalues EBANDS = -559.50926895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30756536 eV
energy without entropy = -90.33264868 energy(sigma->0) = -90.31592647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.7927064E-04 (-0.8265273E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0528281 magnetization
Broyden mixing:
rms(total) = 0.51131E-03 rms(broyden)= 0.51118E-03
rms(prec ) = 0.68086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9031
7.6212 4.5354 2.5573 2.5573 1.9586 1.0211 1.0211 1.3168 1.1962 1.1962
1.0906 1.0906 0.7458 0.7458 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2892.08019024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52543785
PAW double counting = 5778.12013309 -5716.70759975
entropy T*S EENTRO = 0.02507752
eigenvalues EBANDS = -559.51305436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30764463 eV
energy without entropy = -90.33272215 energy(sigma->0) = -90.31600381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5236307E-04 (-0.1185387E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0528588 magnetization
Broyden mixing:
rms(total) = 0.16497E-03 rms(broyden)= 0.16419E-03
rms(prec ) = 0.22588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8995
7.7157 4.7753 2.8960 2.5489 1.9786 1.0266 1.0266 1.2400 1.2400 1.2981
1.1461 1.1461 0.7458 0.7458 0.9117 0.9117 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2892.07136592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52512930
PAW double counting = 5777.65622621 -5716.24364207
entropy T*S EENTRO = 0.02508492
eigenvalues EBANDS = -559.52168069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30769700 eV
energy without entropy = -90.33278192 energy(sigma->0) = -90.31605864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7170047E-05 (-0.2044213E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0528588 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 918.68740006
-Hartree energ DENC = -2892.07345028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52521048
PAW double counting = 5777.56612591 -5716.15351212
entropy T*S EENTRO = 0.02508529
eigenvalues EBANDS = -559.51971471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30770417 eV
energy without entropy = -90.33278946 energy(sigma->0) = -90.31606593
--------------------------------------------------------------------------------------------------------
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 -79.6690 2 -79.6049 3 -79.5787 4 -79.5324 5 -93.0791
6 -93.0241 7 -92.9423 8 -92.6007 9 -39.5914 10 -39.5596
11 -39.5929 12 -39.5927 13 -39.5282 14 -39.4195 15 -39.5759
16 -39.5784 17 -39.6267 18 -43.9878
E-fermi : -5.6867 XC(G=0): -2.6606 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1815 2.00000
2 -23.9532 2.00000
3 -23.5950 2.00000
4 -23.2874 2.00000
5 -14.1005 2.00000
6 -13.3851 2.00000
7 -12.5046 2.00000
8 -11.4633 2.00000
9 -10.4283 2.00000
10 -9.8600 2.00000
11 -9.3479 2.00000
12 -9.3060 2.00000
13 -8.7880 2.00000
14 -8.7029 2.00000
15 -8.3904 2.00000
16 -8.0706 2.00000
17 -7.8389 2.00000
18 -7.2853 2.00000
19 -7.1845 2.00000
20 -7.1087 2.00000
21 -6.6945 2.00000
22 -6.3742 2.00001
23 -6.1790 2.00275
24 -5.8823 2.04540
25 -5.8358 1.94946
26 -0.0725 0.00000
27 0.2043 0.00000
28 0.4903 0.00000
29 0.6523 0.00000
30 0.9747 0.00000
31 1.1671 0.00000
32 1.4132 0.00000
33 1.5089 0.00000
34 1.6178 0.00000
35 1.8139 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1821 2.00000
2 -23.9536 2.00000
3 -23.5954 2.00000
4 -23.2879 2.00000
5 -14.1007 2.00000
6 -13.3853 2.00000
7 -12.5049 2.00000
8 -11.4643 2.00000
9 -10.4268 2.00000
10 -9.8611 2.00000
11 -9.3494 2.00000
12 -9.3078 2.00000
13 -8.7879 2.00000
14 -8.7015 2.00000
15 -8.3909 2.00000
16 -8.0720 2.00000
17 -7.8396 2.00000
18 -7.2850 2.00000
19 -7.1845 2.00000
20 -7.1107 2.00000
21 -6.6957 2.00000
22 -6.3764 2.00001
23 -6.1801 2.00268
24 -5.8785 2.04068
25 -5.8418 1.96702
26 0.1232 0.00000
27 0.2525 0.00000
28 0.4816 0.00000
29 0.5697 0.00000
30 0.9054 0.00000
31 1.0189 0.00000
32 1.3572 0.00000
33 1.4448 0.00000
34 1.6567 0.00000
35 1.7016 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1819 2.00000
2 -23.9536 2.00000
3 -23.5955 2.00000
4 -23.2880 2.00000
5 -14.1002 2.00000
6 -13.3854 2.00000
7 -12.5063 2.00000
8 -11.4641 2.00000
9 -10.4236 2.00000
10 -9.8627 2.00000
11 -9.3545 2.00000
12 -9.3060 2.00000
13 -8.7875 2.00000
14 -8.6968 2.00000
15 -8.3925 2.00000
16 -8.0724 2.00000
17 -7.8439 2.00000
18 -7.2808 2.00000
19 -7.1884 2.00000
20 -7.1099 2.00000
21 -6.6947 2.00000
22 -6.3707 2.00001
23 -6.1838 2.00247
24 -5.8833 2.04651
25 -5.8329 1.94030
26 0.0042 0.00000
27 0.2704 0.00000
28 0.4876 0.00000
29 0.6979 0.00000
30 0.8872 0.00000
31 1.0419 0.00000
32 1.1364 0.00000
33 1.5789 0.00000
34 1.7376 0.00000
35 1.7659 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1821 2.00000
2 -23.9536 2.00000
3 -23.5954 2.00000
4 -23.2879 2.00000
5 -14.1007 2.00000
6 -13.3852 2.00000
7 -12.5050 2.00000
8 -11.4640 2.00000
9 -10.4283 2.00000
10 -9.8606 2.00000
11 -9.3481 2.00000
12 -9.3069 2.00000
13 -8.7882 2.00000
14 -8.7032 2.00000
15 -8.3907 2.00000
16 -8.0721 2.00000
17 -7.8393 2.00000
18 -7.2857 2.00000
19 -7.1848 2.00000
20 -7.1100 2.00000
21 -6.6953 2.00000
22 -6.3746 2.00001
23 -6.1800 2.00269
24 -5.8823 2.04543
25 -5.8374 1.95425
26 -0.0187 0.00000
27 0.2314 0.00000
28 0.5535 0.00000
29 0.6998 0.00000
30 0.7186 0.00000
31 1.2575 0.00000
32 1.3541 0.00000
33 1.4502 0.00000
34 1.6032 0.00000
35 1.6717 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1820 2.00000
2 -23.9536 2.00000
3 -23.5955 2.00000
4 -23.2880 2.00000
5 -14.1002 2.00000
6 -13.3854 2.00000
7 -12.5062 2.00000
8 -11.4643 2.00000
9 -10.4217 2.00000
10 -9.8633 2.00000
11 -9.3553 2.00000
12 -9.3074 2.00000
13 -8.7868 2.00000
14 -8.6948 2.00000
15 -8.3926 2.00000
16 -8.0732 2.00000
17 -7.8442 2.00000
18 -7.2799 2.00000
19 -7.1879 2.00000
20 -7.1113 2.00000
21 -6.6951 2.00000
22 -6.3723 2.00001
23 -6.1841 2.00245
24 -5.8788 2.04108
25 -5.8377 1.95520
26 0.1898 0.00000
27 0.3280 0.00000
28 0.5260 0.00000
29 0.5761 0.00000
30 0.8335 0.00000
31 1.0268 0.00000
32 1.2042 0.00000
33 1.3898 0.00000
34 1.4404 0.00000
35 1.7249 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1819 2.00000
2 -23.9537 2.00000
3 -23.5953 2.00000
4 -23.2880 2.00000
5 -14.1002 2.00000
6 -13.3853 2.00000
7 -12.5063 2.00000
8 -11.4640 2.00000
9 -10.4233 2.00000
10 -9.8629 2.00000
11 -9.3542 2.00000
12 -9.3064 2.00000
13 -8.7872 2.00000
14 -8.6964 2.00000
15 -8.3924 2.00000
16 -8.0733 2.00000
17 -7.8438 2.00000
18 -7.2806 2.00000
19 -7.1877 2.00000
20 -7.1103 2.00000
21 -6.6945 2.00000
22 -6.3703 2.00001
23 -6.1842 2.00245
24 -5.8829 2.04613
25 -5.8337 1.94300
26 0.0249 0.00000
27 0.3248 0.00000
28 0.5139 0.00000
29 0.6993 0.00000
30 0.8611 0.00000
31 0.9859 0.00000
32 1.3007 0.00000
33 1.4386 0.00000
34 1.5408 0.00000
35 1.6407 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1822 2.00000
2 -23.9536 2.00000
3 -23.5952 2.00000
4 -23.2880 2.00000
5 -14.1007 2.00000
6 -13.3853 2.00000
7 -12.5050 2.00000
8 -11.4642 2.00000
9 -10.4264 2.00000
10 -9.8613 2.00000
11 -9.3491 2.00000
12 -9.3083 2.00000
13 -8.7875 2.00000
14 -8.7011 2.00000
15 -8.3908 2.00000
16 -8.0729 2.00000
17 -7.8395 2.00000
18 -7.2845 2.00000
19 -7.1843 2.00000
20 -7.1113 2.00000
21 -6.6956 2.00000
22 -6.3760 2.00001
23 -6.1802 2.00267
24 -5.8777 2.03963
25 -5.8426 1.96917
26 0.1182 0.00000
27 0.2847 0.00000
28 0.5549 0.00000
29 0.6770 0.00000
30 0.9450 0.00000
31 0.9648 0.00000
32 1.2388 0.00000
33 1.3684 0.00000
34 1.5199 0.00000
35 1.6408 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1815 2.00000
2 -23.9533 2.00000
3 -23.5950 2.00000
4 -23.2876 2.00000
5 -14.1001 2.00000
6 -13.3851 2.00000
7 -12.5061 2.00000
8 -11.4639 2.00000
9 -10.4213 2.00000
10 -9.8633 2.00000
11 -9.3549 2.00000
12 -9.3075 2.00000
13 -8.7861 2.00000
14 -8.6943 2.00000
15 -8.3920 2.00000
16 -8.0737 2.00000
17 -7.8437 2.00000
18 -7.2789 2.00000
19 -7.1867 2.00000
20 -7.1111 2.00000
21 -6.6944 2.00000
22 -6.3712 2.00001
23 -6.1840 2.00246
24 -5.8779 2.03986
25 -5.8380 1.95615
26 0.1739 0.00000
27 0.3697 0.00000
28 0.5826 0.00000
29 0.6004 0.00000
30 0.8856 0.00000
31 1.0741 0.00000
32 1.1640 0.00000
33 1.3382 0.00000
34 1.4968 0.00000
35 1.6367 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
13.678 -16.760 -0.032 -0.019 0.005 0.040 0.024 -0.006
-16.760 20.565 0.040 0.024 -0.006 -0.051 -0.030 0.008
-0.032 0.040 -10.249 0.021 -0.054 12.659 -0.028 0.072
-0.019 0.024 0.021 -10.242 0.059 -0.028 12.651 -0.078
0.005 -0.006 -0.054 0.059 -10.337 0.072 -0.078 12.777
0.040 -0.051 12.659 -0.028 0.072 -15.556 0.037 -0.096
0.024 -0.030 -0.028 12.651 -0.078 0.037 -15.544 0.105
-0.006 0.008 0.072 -0.078 12.777 -0.096 0.105 -15.714
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.110 0.063 -0.018 0.044 0.026 -0.007
0.581 0.140 0.102 0.061 -0.016 0.020 0.012 -0.003
0.110 0.102 2.286 -0.045 0.109 0.290 -0.029 0.073
0.063 0.061 -0.045 2.285 -0.118 -0.029 0.283 -0.080
-0.018 -0.016 0.109 -0.118 2.470 0.073 -0.080 0.411
0.044 0.020 0.290 -0.029 0.073 0.041 -0.008 0.021
0.026 0.012 -0.029 0.283 -0.080 -0.008 0.041 -0.022
-0.007 -0.003 0.073 -0.080 0.411 0.021 -0.022 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 213.37646 1030.54648 -325.23761 -39.51908 -152.73857 -593.26536
Hartree 958.63812 1428.60077 504.84026 -17.96521 -95.97800 -430.92491
E(xc) -204.45077 -203.50146 -204.60502 -0.11326 -0.17052 -0.34197
Local -1759.74159 -3002.59946 -773.82858 47.32843 240.91651 1012.93192
n-local 16.19132 15.85446 16.37947 -0.52787 -0.07416 0.57469
augment 7.84493 6.12077 8.07991 0.72412 0.37934 0.32530
Kinetic 757.90155 714.93579 764.43760 10.02545 7.30326 10.33450
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7069212 -2.5096036 -2.4009047 -0.0474228 -0.3621498 -0.3658334
in kB -4.3369678 -4.0208299 -3.8466751 -0.0759798 -0.5802282 -0.5861300
external PRESSURE = -4.0681576 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.164E+03 0.638E+02 0.490E+02 -.177E+03 -.715E+02 -.210E+01 0.130E+02 0.779E+01 0.195E-05 -.100E-02 -.221E-03
-.513E+02 -.597E+02 0.790E+02 0.373E+02 0.589E+02 -.797E+02 0.140E+02 0.729E+00 0.756E+00 0.951E-04 0.123E-03 -.266E-04
0.672E+02 0.836E+02 -.165E+03 -.656E+02 -.910E+02 0.180E+03 -.165E+01 0.736E+01 -.158E+02 -.317E-03 0.283E-03 0.325E-03
0.612E+02 -.120E+03 0.715E+02 -.350E+02 0.102E+03 -.928E+02 -.262E+02 0.177E+02 0.214E+02 0.189E-03 -.829E-04 0.587E-03
0.881E+02 0.153E+03 0.392E+01 -.904E+02 -.156E+03 -.450E+01 0.217E+01 0.282E+01 0.652E+00 0.535E-03 -.309E-03 -.389E-03
-.158E+03 0.675E+02 0.396E+02 0.162E+03 -.685E+02 -.402E+02 -.394E+01 0.865E+00 0.595E+00 -.288E-03 -.879E-03 0.130E-03
0.764E+02 -.710E+02 -.154E+03 -.773E+02 0.734E+02 0.156E+03 0.990E+00 -.256E+01 -.182E+01 -.144E-03 0.403E-04 0.437E-03
-.524E+02 -.145E+03 0.465E+02 0.526E+02 0.149E+03 -.473E+02 -.286E+00 -.350E+01 0.695E+00 -.299E-04 0.556E-03 -.236E-04
0.294E+01 0.446E+02 -.243E+02 -.259E+01 -.471E+02 0.259E+02 -.336E+00 0.265E+01 -.166E+01 0.189E-04 -.107E-03 -.346E-05
0.403E+02 0.202E+02 0.306E+02 -.425E+02 -.205E+02 -.327E+02 0.230E+01 0.246E+00 0.212E+01 -.116E-04 -.610E-04 -.429E-04
-.284E+02 0.228E+02 0.411E+02 0.296E+02 -.241E+02 -.440E+02 -.116E+01 0.126E+01 0.272E+01 0.318E-04 -.158E-03 -.516E-04
-.435E+02 0.881E+01 -.274E+02 0.457E+02 -.890E+01 0.298E+02 -.219E+01 0.832E-01 -.227E+01 0.685E-04 -.805E-04 0.411E-04
0.443E+02 -.873E+01 -.256E+02 -.472E+02 0.889E+01 0.266E+02 0.296E+01 -.224E+00 -.903E+00 0.140E-04 -.169E-04 0.227E-04
-.176E+02 -.221E+02 -.441E+02 0.196E+02 0.232E+02 0.463E+02 -.201E+01 -.110E+01 -.216E+01 -.281E-04 0.263E-04 0.530E-05
0.179E+02 -.354E+02 0.740E+01 -.208E+02 0.370E+02 -.681E+01 0.279E+01 -.141E+01 -.569E+00 -.682E-05 0.148E-03 0.172E-04
-.157E+02 -.189E+02 0.395E+02 0.166E+02 0.195E+02 -.426E+02 -.875E+00 -.560E+00 0.295E+01 0.786E-05 0.113E-03 -.455E-04
-.321E+02 -.253E+02 -.177E+02 0.343E+02 0.263E+02 0.197E+02 -.220E+01 -.103E+01 -.192E+01 -.236E-04 0.900E-04 0.389E-06
0.604E+02 -.877E+02 0.207E+02 -.650E+02 0.947E+02 -.224E+02 0.450E+01 -.691E+01 0.160E+01 -.139E-03 0.296E-03 0.115E-04
-----------------------------------------------------------------------------------------------
0.132E+02 -.294E+02 -.142E+02 -.426E-13 -.568E-13 -.284E-13 -.132E+02 0.294E+02 0.142E+02 -.269E-04 -.102E-02 0.773E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65311 2.56735 4.88649 -0.019967 -0.000294 0.068078
5.48119 5.03301 4.20702 0.001088 -0.074212 -0.036224
2.90913 3.48523 6.77206 -0.022009 -0.029591 -0.019980
2.69474 5.84541 5.59874 -0.005328 -0.052512 0.042552
3.25922 2.28991 5.70037 -0.131423 0.028479 0.075003
5.93173 3.48935 4.45167 0.058255 -0.082808 0.017414
2.49414 5.05324 7.03717 0.050581 -0.090036 0.007633
5.70240 6.64473 3.99771 -0.028468 0.018993 -0.029315
3.41699 1.02885 6.48309 0.007192 0.083016 -0.045821
2.16246 2.16908 4.69532 0.026572 0.007545 0.036843
6.46660 2.91140 3.19897 0.040316 -0.036089 -0.157077
6.96028 3.45137 5.52335 0.040681 -0.011223 0.116897
1.06734 5.16480 7.47613 0.098406 -0.064899 0.033762
3.43794 5.57792 8.06607 -0.085699 -0.022716 0.004628
4.41545 7.32885 4.25275 -0.036516 0.147691 0.020246
6.12460 6.90866 2.59802 0.075286 0.017329 -0.131565
6.75956 7.13864 4.92431 0.030630 0.038554 0.061288
2.16399 6.63740 5.44131 -0.099596 0.122774 -0.064360
-----------------------------------------------------------------------------------
total drift: 0.023179 0.005021 0.004719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3077041679 eV
energy without entropy= -90.3327894592 energy(sigma->0) = -90.31606593
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.004 4.221
2 1.231 2.987 0.004 4.223
3 1.234 2.977 0.005 4.215
4 1.245 2.951 0.011 4.207
5 0.669 0.952 0.308 1.930
6 0.669 0.967 0.320 1.956
7 0.673 0.958 0.300 1.931
8 0.688 0.986 0.208 1.881
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.77 1.16 26.10
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): 162.591
User time (sec): 161.192
System time (sec): 1.400
Elapsed time (sec): 162.874
Maximum memory used (kb): 891908.
Average memory used (kb): N/A
Minor page faults: 179680
Major page faults: 0
Voluntary context switches: 3786