./iterations/neb0_image04_iter192_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:26:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.466 0.253 0.489- 6 1.64 5 1.64
2 0.544 0.500 0.416- 6 1.63 8 1.65
3 0.294 0.350 0.676- 5 1.63 7 1.64
4 0.284 0.589 0.565- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.593 0.347 0.444- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.254 0.507 0.705- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.563 0.663 0.399- 15 1.48 17 1.50 16 1.50 2 1.65
9 0.340 0.105 0.650- 5 1.48
10 0.216 0.219 0.471- 5 1.49
11 0.648 0.290 0.317- 6 1.49
12 0.694 0.345 0.554- 6 1.50
13 0.111 0.517 0.743- 7 1.49
14 0.341 0.556 0.814- 7 1.48
15 0.434 0.733 0.421- 8 1.48
16 0.610 0.691 0.259- 8 1.50
17 0.664 0.712 0.499- 8 1.50
18 0.231 0.666 0.539- 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)
0.465559150 0.253066850 0.488596370
0.544213870 0.500228580 0.416015790
0.293510540 0.350375160 0.676348650
0.283655960 0.588676950 0.564516200
0.325548220 0.229570830 0.570994400
0.592526600 0.346779690 0.443607670
0.253836280 0.506554620 0.704560040
0.562850000 0.663140740 0.399445710
0.340224170 0.104779500 0.650123700
0.215817000 0.218915290 0.471478380
0.647886380 0.290451040 0.316692740
0.693611570 0.345013890 0.554029000
0.110732350 0.517066420 0.743306210
0.341134700 0.556061350 0.813631460
0.434027080 0.732807100 0.420662320
0.609812570 0.691204490 0.259475360
0.663695220 0.711887280 0.498605730
0.231444340 0.665938070 0.538968370
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)
0.46555915 0.25306685 0.48859637
0.54421387 0.50022858 0.41601579
0.29351054 0.35037516 0.67634865
0.28365596 0.58867695 0.56451620
0.32554822 0.22957083 0.57099440
0.59252660 0.34677969 0.44360767
0.25383628 0.50655462 0.70456004
0.56285000 0.66314074 0.39944571
0.34022417 0.10477950 0.65012370
0.21581700 0.21891529 0.47147838
0.64788638 0.29045104 0.31669274
0.69361157 0.34501389 0.55402900
0.11073235 0.51706642 0.74330621
0.34113470 0.55606135 0.81363146
0.43402708 0.73280710 0.42066232
0.60981257 0.69120449 0.25947536
0.66369522 0.71188728 0.49860573
0.23144434 0.66593807 0.53896837
position of ions in cartesian coordinates (Angst):
4.65559150 2.53066850 4.88596370
5.44213870 5.00228580 4.16015790
2.93510540 3.50375160 6.76348650
2.83655960 5.88676950 5.64516200
3.25548220 2.29570830 5.70994400
5.92526600 3.46779690 4.43607670
2.53836280 5.06554620 7.04560040
5.62850000 6.63140740 3.99445710
3.40224170 1.04779500 6.50123700
2.15817000 2.18915290 4.71478380
6.47886380 2.90451040 3.16692740
6.93611570 3.45013890 5.54029000
1.10732350 5.17066420 7.43306210
3.41134700 5.56061350 8.13631460
4.34027080 7.32807100 4.20662320
6.09812570 6.91204490 2.59475360
6.63695220 7.11887280 4.98605730
2.31444340 6.65938070 5.38968370
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1345
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 : 640
total energy-change (2. order) : 0.3632634E+03 (-0.1435741E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2728.37637501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90633357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00189402
eigenvalues EBANDS = -276.12145626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.26343350 eV
energy without entropy = 363.26153947 energy(sigma->0) = 363.26280216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3621429E+03 (-0.3493379E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2728.37637501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90633357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00285632
eigenvalues EBANDS = -638.26527468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.12057738 eV
energy without entropy = 1.11772105 energy(sigma->0) = 1.11962527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9730845E+02 (-0.9701192E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2728.37637501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90633357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02183693
eigenvalues EBANDS = -735.59270475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.18787208 eV
energy without entropy = -96.20970902 energy(sigma->0) = -96.19515106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4097573E+01 (-0.4087711E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2728.37637501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90633357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02646876
eigenvalues EBANDS = -739.69490941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28544492 eV
energy without entropy = -100.31191367 energy(sigma->0) = -100.29426784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7777458E-01 (-0.7774791E-01)
number of electron 49.9999879 magnetization
augmentation part 2.6859873 magnetization
Broyden mixing:
rms(total) = 0.22357E+01 rms(broyden)= 0.22347E+01
rms(prec ) = 0.27495E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2728.37637501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90633357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02613744
eigenvalues EBANDS = -739.77235267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36321949 eV
energy without entropy = -100.38935693 energy(sigma->0) = -100.37193197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8713427E+01 (-0.3114086E+01)
number of electron 49.9999899 magnetization
augmentation part 2.1222865 magnetization
Broyden mixing:
rms(total) = 0.11648E+01 rms(broyden)= 0.11644E+01
rms(prec ) = 0.13023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2832.74432820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65771588
PAW double counting = 3117.74421272 -3056.18236641
entropy T*S EENTRO = 0.02578903
eigenvalues EBANDS = -631.91418629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64979289 eV
energy without entropy = -91.67558191 energy(sigma->0) = -91.65838923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8642782E+00 (-0.1784898E+00)
number of electron 49.9999902 magnetization
augmentation part 2.0377535 magnetization
Broyden mixing:
rms(total) = 0.48280E+00 rms(broyden)= 0.48273E+00
rms(prec ) = 0.59301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1327 1.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2859.96202369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77728224
PAW double counting = 4747.93466349 -4686.49800187
entropy T*S EENTRO = 0.02577724
eigenvalues EBANDS = -605.82658252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78551472 eV
energy without entropy = -90.81129197 energy(sigma->0) = -90.79410714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4103974E+00 (-0.5668289E-01)
number of electron 49.9999900 magnetization
augmentation part 2.0582593 magnetization
Broyden mixing:
rms(total) = 0.16381E+00 rms(broyden)= 0.16379E+00
rms(prec ) = 0.23063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
2.1794 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2876.26825067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07197348
PAW double counting = 5490.74044938 -5429.31865481
entropy T*S EENTRO = 0.02493691
eigenvalues EBANDS = -590.38894201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37511734 eV
energy without entropy = -90.40005424 energy(sigma->0) = -90.38342964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9441676E-01 (-0.1267412E-01)
number of electron 49.9999900 magnetization
augmentation part 2.0622740 magnetization
Broyden mixing:
rms(total) = 0.46586E-01 rms(broyden)= 0.46545E-01
rms(prec ) = 0.95501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
2.2898 1.1521 1.1521 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2892.25072776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06207684
PAW double counting = 5782.86825254 -5721.49750555
entropy T*S EENTRO = 0.02660874
eigenvalues EBANDS = -575.25277577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28070057 eV
energy without entropy = -90.30730932 energy(sigma->0) = -90.28957015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8880169E-02 (-0.2969882E-02)
number of electron 49.9999901 magnetization
augmentation part 2.0551525 magnetization
Broyden mixing:
rms(total) = 0.31767E-01 rms(broyden)= 0.31758E-01
rms(prec ) = 0.66163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
2.2250 1.8267 1.0799 1.0799 0.8394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2898.36633429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32424758
PAW double counting = 5812.70354867 -5751.34401390
entropy T*S EENTRO = 0.02540715
eigenvalues EBANDS = -569.37804600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27182040 eV
energy without entropy = -90.29722755 energy(sigma->0) = -90.28028945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2055416E-02 (-0.9667473E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0540594 magnetization
Broyden mixing:
rms(total) = 0.18979E-01 rms(broyden)= 0.18962E-01
rms(prec ) = 0.43569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
2.4167 2.4167 1.0544 1.0544 0.8810 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2902.56093678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42314949
PAW double counting = 5789.71859548 -5728.33711936
entropy T*S EENTRO = 0.02487826
eigenvalues EBANDS = -565.30581329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27387582 eV
energy without entropy = -90.29875408 energy(sigma->0) = -90.28216857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2845287E-02 (-0.2474635E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0543733 magnetization
Broyden mixing:
rms(total) = 0.11737E-01 rms(broyden)= 0.11709E-01
rms(prec ) = 0.27093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.6350 2.6350 1.1905 1.1905 0.9966 0.8105 0.8105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2905.43737572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49197156
PAW double counting = 5774.13636990 -5712.74117149
entropy T*S EENTRO = 0.02591518
eigenvalues EBANDS = -562.51580093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27672111 eV
energy without entropy = -90.30263629 energy(sigma->0) = -90.28535950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4060972E-02 (-0.2337145E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0567273 magnetization
Broyden mixing:
rms(total) = 0.10013E-01 rms(broyden)= 0.10009E-01
rms(prec ) = 0.18415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
3.2922 2.2994 2.1626 1.1485 1.1485 0.9555 0.7975 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2906.65692823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48110498
PAW double counting = 5754.99527682 -5693.58327742
entropy T*S EENTRO = 0.02536682
eigenvalues EBANDS = -561.30569544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28078208 eV
energy without entropy = -90.30614890 energy(sigma->0) = -90.28923769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4005739E-02 (-0.1632088E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0549817 magnetization
Broyden mixing:
rms(total) = 0.40276E-02 rms(broyden)= 0.40251E-02
rms(prec ) = 0.87547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
4.4648 2.5997 2.1700 1.1370 1.1370 0.9724 0.9724 0.7745 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2908.52500851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53290381
PAW double counting = 5766.30590024 -5704.89813312
entropy T*S EENTRO = 0.02547867
eigenvalues EBANDS = -559.48929931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28478782 eV
energy without entropy = -90.31026649 energy(sigma->0) = -90.29328071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2001385E-02 (-0.3305714E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0546352 magnetization
Broyden mixing:
rms(total) = 0.35036E-02 rms(broyden)= 0.35028E-02
rms(prec ) = 0.63166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
4.8161 2.5179 2.5179 1.1990 1.1990 1.1458 1.1458 0.9472 0.7835 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2908.76314504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52098048
PAW double counting = 5760.66111341 -5699.25209162
entropy T*S EENTRO = 0.02545267
eigenvalues EBANDS = -559.24246950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28678920 eV
energy without entropy = -90.31224188 energy(sigma->0) = -90.29527343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.2508775E-02 (-0.5516454E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0553362 magnetization
Broyden mixing:
rms(total) = 0.31324E-02 rms(broyden)= 0.31299E-02
rms(prec ) = 0.46869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7375
5.6941 2.7535 2.3127 1.7264 1.0916 1.0916 0.7901 0.7901 0.9245 0.9687
0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2908.91675282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51676828
PAW double counting = 5760.29067275 -5698.88132468
entropy T*S EENTRO = 0.02555923
eigenvalues EBANDS = -559.08759112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28929798 eV
energy without entropy = -90.31485721 energy(sigma->0) = -90.29781772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5242970E-03 (-0.7356017E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0553229 magnetization
Broyden mixing:
rms(total) = 0.24687E-02 rms(broyden)= 0.24684E-02
rms(prec ) = 0.34949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7618
6.1343 2.9310 2.3398 2.0418 1.1450 1.1450 0.9459 0.9459 0.7852 0.7852
0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2908.87176237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51110538
PAW double counting = 5758.55054308 -5697.14135253
entropy T*S EENTRO = 0.02549314
eigenvalues EBANDS = -559.12721936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28982227 eV
energy without entropy = -90.31531542 energy(sigma->0) = -90.29831999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.5004767E-03 (-0.1275564E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0552184 magnetization
Broyden mixing:
rms(total) = 0.86016E-03 rms(broyden)= 0.85816E-03
rms(prec ) = 0.14719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
6.8424 3.5217 2.5536 2.0291 1.4769 1.0239 1.0239 1.1389 1.1389 0.9233
0.9233 0.7866 0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2908.88932640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51009895
PAW double counting = 5759.93471007 -5698.52553400
entropy T*S EENTRO = 0.02549958
eigenvalues EBANDS = -559.10914133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29032275 eV
energy without entropy = -90.31582233 energy(sigma->0) = -90.29882261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.3450223E-03 (-0.3841355E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0550951 magnetization
Broyden mixing:
rms(total) = 0.53188E-03 rms(broyden)= 0.53119E-03
rms(prec ) = 0.78098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8861
7.2094 3.9308 2.5562 2.3655 1.7070 0.9890 0.9890 1.1385 1.1385 0.7857
0.7857 0.9961 0.9410 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2908.87937200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51004992
PAW double counting = 5760.94354767 -5699.53437789
entropy T*S EENTRO = 0.02547495
eigenvalues EBANDS = -559.11936082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29066777 eV
energy without entropy = -90.31614272 energy(sigma->0) = -90.29915942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1162766E-03 (-0.1083708E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0550590 magnetization
Broyden mixing:
rms(total) = 0.42670E-03 rms(broyden)= 0.42654E-03
rms(prec ) = 0.59123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9351
7.4926 4.2768 2.5461 2.5461 1.7015 1.7015 1.0186 1.0186 1.1467 1.1467
0.7870 0.7870 0.9848 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2908.86537633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50936817
PAW double counting = 5760.53892156 -5699.12956400
entropy T*S EENTRO = 0.02546794
eigenvalues EBANDS = -559.13297178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29078405 eV
energy without entropy = -90.31625199 energy(sigma->0) = -90.29927336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.6425900E-04 (-0.1014499E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0550586 magnetization
Broyden mixing:
rms(total) = 0.10622E-03 rms(broyden)= 0.10583E-03
rms(prec ) = 0.17434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9511
7.6440 4.7706 2.6739 2.6739 1.9373 1.7696 1.0132 1.0132 1.1398 1.1398
0.7868 0.7868 1.0167 1.0167 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2908.86198126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50929875
PAW double counting = 5760.05122740 -5698.64181798
entropy T*S EENTRO = 0.02547783
eigenvalues EBANDS = -559.13642342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29084831 eV
energy without entropy = -90.31632614 energy(sigma->0) = -90.29934092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1122756E-04 (-0.2370456E-06)
number of electron 49.9999901 magnetization
augmentation part 2.0550598 magnetization
Broyden mixing:
rms(total) = 0.14407E-03 rms(broyden)= 0.14396E-03
rms(prec ) = 0.19214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8853
7.6721 4.8133 2.8362 2.5347 1.9605 1.0131 1.0131 1.3937 1.1001 1.1001
1.1258 1.1258 0.7867 0.7867 0.9114 0.9381 0.9381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2908.86347561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50944345
PAW double counting = 5759.99499231 -5698.58560035
entropy T*S EENTRO = 0.02547864
eigenvalues EBANDS = -559.13506835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29085954 eV
energy without entropy = -90.31633817 energy(sigma->0) = -90.29935242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1541098E-05 (-0.4510347E-07)
number of electron 49.9999901 magnetization
augmentation part 2.0550598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.12821919
-Hartree energ DENC = -2908.86452328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50952221
PAW double counting = 5760.06955557 -5698.66017144
entropy T*S EENTRO = 0.02547692
eigenvalues EBANDS = -559.13409145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29086108 eV
energy without entropy = -90.31633800 energy(sigma->0) = -90.29935339
--------------------------------------------------------------------------------------------------------
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 -79.6349 2 -79.5678 3 -79.6041 4 -79.5389 5 -93.0516
6 -93.0775 7 -92.8895 8 -92.6409 9 -39.6128 10 -39.5985
11 -39.5857 12 -39.5933 13 -39.4928 14 -39.4039 15 -39.6242
16 -39.4977 17 -39.6022 18 -43.9930
E-fermi : -5.6798 XC(G=0): -2.6559 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1872 2.00000
2 -23.9051 2.00000
3 -23.5825 2.00000
4 -23.2696 2.00000
5 -14.0896 2.00000
6 -13.4076 2.00000
7 -12.5360 2.00000
8 -11.5097 2.00000
9 -10.4114 2.00000
10 -9.8528 2.00000
11 -9.3116 2.00000
12 -9.2912 2.00000
13 -8.7893 2.00000
14 -8.7288 2.00000
15 -8.3664 2.00000
16 -8.0527 2.00000
17 -7.8168 2.00000
18 -7.2669 2.00000
19 -7.1833 2.00000
20 -7.0665 2.00000
21 -6.6900 2.00000
22 -6.3610 2.00002
23 -6.1705 2.00285
24 -5.8819 2.05233
25 -5.8266 1.94245
26 -0.0612 0.00000
27 0.1996 0.00000
28 0.5108 0.00000
29 0.6563 0.00000
30 0.9670 0.00000
31 1.1815 0.00000
32 1.4119 0.00000
33 1.5150 0.00000
34 1.5979 0.00000
35 1.7970 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1877 2.00000
2 -23.9055 2.00000
3 -23.5828 2.00000
4 -23.2702 2.00000
5 -14.0898 2.00000
6 -13.4079 2.00000
7 -12.5364 2.00000
8 -11.5106 2.00000
9 -10.4101 2.00000
10 -9.8538 2.00000
11 -9.3150 2.00000
12 -9.2910 2.00000
13 -8.7888 2.00000
14 -8.7280 2.00000
15 -8.3667 2.00000
16 -8.0540 2.00000
17 -7.8175 2.00000
18 -7.2668 2.00000
19 -7.1837 2.00000
20 -7.0685 2.00000
21 -6.6908 2.00000
22 -6.3631 2.00002
23 -6.1716 2.00278
24 -5.8782 2.04855
25 -5.8323 1.95957
26 0.1266 0.00000
27 0.2607 0.00000
28 0.4879 0.00000
29 0.5816 0.00000
30 0.8958 0.00000
31 1.0244 0.00000
32 1.3477 0.00000
33 1.4254 0.00000
34 1.6157 0.00000
35 1.7114 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1876 2.00000
2 -23.9054 2.00000
3 -23.5829 2.00000
4 -23.2703 2.00000
5 -14.0893 2.00000
6 -13.4078 2.00000
7 -12.5379 2.00000
8 -11.5105 2.00000
9 -10.4064 2.00000
10 -9.8555 2.00000
11 -9.3141 2.00000
12 -9.2959 2.00000
13 -8.7892 2.00000
14 -8.7230 2.00000
15 -8.3681 2.00000
16 -8.0547 2.00000
17 -7.8217 2.00000
18 -7.2634 2.00000
19 -7.1847 2.00000
20 -7.0684 2.00000
21 -6.6898 2.00000
22 -6.3574 2.00002
23 -6.1755 2.00255
24 -5.8831 2.05348
25 -5.8234 1.93207
26 0.0069 0.00000
27 0.2699 0.00000
28 0.4902 0.00000
29 0.6943 0.00000
30 0.9093 0.00000
31 1.0541 0.00000
32 1.1551 0.00000
33 1.5629 0.00000
34 1.7095 0.00000
35 1.7770 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1878 2.00000
2 -23.9054 2.00000
3 -23.5828 2.00000
4 -23.2702 2.00000
5 -14.0898 2.00000
6 -13.4078 2.00000
7 -12.5364 2.00000
8 -11.5105 2.00000
9 -10.4114 2.00000
10 -9.8534 2.00000
11 -9.3121 2.00000
12 -9.2919 2.00000
13 -8.7894 2.00000
14 -8.7292 2.00000
15 -8.3665 2.00000
16 -8.0543 2.00000
17 -7.8172 2.00000
18 -7.2672 2.00000
19 -7.1840 2.00000
20 -7.0675 2.00000
21 -6.6908 2.00000
22 -6.3612 2.00002
23 -6.1714 2.00279
24 -5.8820 2.05250
25 -5.8282 1.94742
26 -0.0025 0.00000
27 0.2236 0.00000
28 0.5666 0.00000
29 0.7123 0.00000
30 0.7294 0.00000
31 1.2581 0.00000
32 1.3404 0.00000
33 1.4591 0.00000
34 1.6039 0.00000
35 1.6767 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1875 2.00000
2 -23.9054 2.00000
3 -23.5829 2.00000
4 -23.2703 2.00000
5 -14.0893 2.00000
6 -13.4079 2.00000
7 -12.5378 2.00000
8 -11.5106 2.00000
9 -10.4047 2.00000
10 -9.8561 2.00000
11 -9.3169 2.00000
12 -9.2952 2.00000
13 -8.7882 2.00000
14 -8.7215 2.00000
15 -8.3680 2.00000
16 -8.0554 2.00000
17 -7.8219 2.00000
18 -7.2627 2.00000
19 -7.1845 2.00000
20 -7.0697 2.00000
21 -6.6899 2.00000
22 -6.3590 2.00002
23 -6.1758 2.00253
24 -5.8787 2.04912
25 -5.8280 1.94659
26 0.1884 0.00000
27 0.3240 0.00000
28 0.5206 0.00000
29 0.5994 0.00000
30 0.8295 0.00000
31 1.0431 0.00000
32 1.2031 0.00000
33 1.3949 0.00000
34 1.4433 0.00000
35 1.6956 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1876 2.00000
2 -23.9055 2.00000
3 -23.5828 2.00000
4 -23.2703 2.00000
5 -14.0893 2.00000
6 -13.4078 2.00000
7 -12.5379 2.00000
8 -11.5105 2.00000
9 -10.4060 2.00000
10 -9.8557 2.00000
11 -9.3140 2.00000
12 -9.2962 2.00000
13 -8.7888 2.00000
14 -8.7228 2.00000
15 -8.3677 2.00000
16 -8.0557 2.00000
17 -7.8216 2.00000
18 -7.2629 2.00000
19 -7.1844 2.00000
20 -7.0686 2.00000
21 -6.6897 2.00000
22 -6.3570 2.00002
23 -6.1759 2.00252
24 -5.8828 2.05319
25 -5.8244 1.93522
26 0.0295 0.00000
27 0.3091 0.00000
28 0.5430 0.00000
29 0.6989 0.00000
30 0.8864 0.00000
31 0.9903 0.00000
32 1.3076 0.00000
33 1.4547 0.00000
34 1.5353 0.00000
35 1.6274 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1878 2.00000
2 -23.9055 2.00000
3 -23.5826 2.00000
4 -23.2703 2.00000
5 -14.0898 2.00000
6 -13.4079 2.00000
7 -12.5364 2.00000
8 -11.5106 2.00000
9 -10.4097 2.00000
10 -9.8540 2.00000
11 -9.3151 2.00000
12 -9.2912 2.00000
13 -8.7884 2.00000
14 -8.7278 2.00000
15 -8.3665 2.00000
16 -8.0549 2.00000
17 -7.8174 2.00000
18 -7.2661 2.00000
19 -7.1837 2.00000
20 -7.0689 2.00000
21 -6.6907 2.00000
22 -6.3626 2.00002
23 -6.1717 2.00277
24 -5.8777 2.04796
25 -5.8331 1.96200
26 0.1214 0.00000
27 0.2972 0.00000
28 0.5621 0.00000
29 0.6938 0.00000
30 0.9149 0.00000
31 0.9826 0.00000
32 1.2399 0.00000
33 1.3704 0.00000
34 1.5194 0.00000
35 1.6447 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1872 2.00000
2 -23.9051 2.00000
3 -23.5824 2.00000
4 -23.2699 2.00000
5 -14.0892 2.00000
6 -13.4076 2.00000
7 -12.5376 2.00000
8 -11.5103 2.00000
9 -10.4042 2.00000
10 -9.8560 2.00000
11 -9.3166 2.00000
12 -9.2951 2.00000
13 -8.7875 2.00000
14 -8.7211 2.00000
15 -8.3673 2.00000
16 -8.0559 2.00000
17 -7.8214 2.00000
18 -7.2616 2.00000
19 -7.1835 2.00000
20 -7.0693 2.00000
21 -6.6890 2.00000
22 -6.3579 2.00002
23 -6.1758 2.00253
24 -5.8779 2.04823
25 -5.8284 1.94786
26 0.1751 0.00000
27 0.3569 0.00000
28 0.5791 0.00000
29 0.6252 0.00000
30 0.8984 0.00000
31 1.0959 0.00000
32 1.1838 0.00000
33 1.3430 0.00000
34 1.4914 0.00000
35 1.6114 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
13.673 -16.753 -0.034 -0.018 0.006 0.043 0.023 -0.008
-16.753 20.556 0.043 0.023 -0.008 -0.054 -0.029 0.010
-0.034 0.043 -10.242 0.020 -0.051 12.651 -0.027 0.068
-0.018 0.023 0.020 -10.237 0.059 -0.027 12.644 -0.079
0.006 -0.008 -0.051 0.059 -10.330 0.068 -0.079 12.767
0.043 -0.054 12.651 -0.027 0.068 -15.544 0.036 -0.092
0.023 -0.029 -0.027 12.644 -0.079 0.036 -15.535 0.107
-0.008 0.010 0.068 -0.079 12.767 -0.092 0.107 -15.701
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.118 0.062 -0.021 0.047 0.025 -0.008
0.577 0.139 0.110 0.058 -0.019 0.021 0.011 -0.004
0.118 0.110 2.282 -0.043 0.104 0.288 -0.028 0.070
0.062 0.058 -0.043 2.282 -0.117 -0.028 0.283 -0.081
-0.021 -0.019 0.104 -0.117 2.461 0.070 -0.082 0.408
0.047 0.021 0.288 -0.028 0.070 0.041 -0.008 0.020
0.025 0.011 -0.028 0.283 -0.082 -0.008 0.041 -0.023
-0.008 -0.004 0.070 -0.081 0.408 0.020 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 165.00554 1059.26684 -289.14627 -38.95553 -149.96908 -616.23279
Hartree 915.59296 1456.44654 536.82559 -17.05381 -91.12764 -449.61610
E(xc) -204.40903 -203.47421 -204.55203 -0.09436 -0.20734 -0.35500
Local -1668.07444 -3059.77478 -841.32715 46.29299 231.88240 1055.45211
n-local 15.67597 15.72762 16.47112 -0.81612 0.03264 0.64206
augment 7.88351 6.19652 8.06641 0.72095 0.48076 0.26482
Kinetic 758.32342 715.39161 762.99929 9.84248 8.84693 9.56805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4690125 -2.6868270 -3.1299838 -0.0634099 -0.0613172 -0.2768472
in kB -3.9557958 -4.3047733 -5.0147891 -0.1015940 -0.0982410 -0.4435583
external PRESSURE = -4.4251194 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.484E+02 0.169E+03 0.633E+02 0.509E+02 -.183E+03 -.707E+02 -.239E+01 0.139E+02 0.737E+01 0.206E-03 -.102E-02 -.376E-03
-.530E+02 -.558E+02 0.899E+02 0.393E+02 0.545E+02 -.923E+02 0.137E+02 0.132E+01 0.239E+01 -.872E-04 0.142E-03 -.146E-03
0.691E+02 0.826E+02 -.163E+03 -.674E+02 -.897E+02 0.179E+03 -.168E+01 0.696E+01 -.153E+02 -.315E-03 -.295E-04 0.422E-03
0.557E+02 -.126E+03 0.549E+02 -.277E+02 0.110E+03 -.718E+02 -.281E+02 0.165E+02 0.169E+02 0.148E-03 0.244E-03 0.217E-03
0.907E+02 0.152E+03 0.355E+01 -.931E+02 -.155E+03 -.394E+01 0.248E+01 0.272E+01 0.327E+00 0.149E-03 -.234E-03 -.526E-04
-.161E+03 0.671E+02 0.401E+02 0.164E+03 -.678E+02 -.404E+02 -.362E+01 0.650E+00 0.335E+00 -.327E-04 -.244E-03 -.686E-04
0.814E+02 -.708E+02 -.153E+03 -.828E+02 0.731E+02 0.155E+03 0.132E+01 -.219E+01 -.232E+01 -.753E-04 -.788E-04 0.136E-03
-.525E+02 -.145E+03 0.472E+02 0.530E+02 0.149E+03 -.478E+02 -.282E+00 -.382E+01 0.384E+00 -.621E-04 0.115E-03 0.119E-04
0.358E+01 0.446E+02 -.249E+02 -.326E+01 -.473E+02 0.266E+02 -.326E+00 0.267E+01 -.171E+01 -.926E-05 -.143E-03 0.247E-04
0.411E+02 0.198E+02 0.304E+02 -.435E+02 -.200E+02 -.326E+02 0.234E+01 0.219E+00 0.214E+01 -.726E-04 -.718E-04 -.555E-04
-.286E+02 0.222E+02 0.407E+02 0.297E+02 -.234E+02 -.433E+02 -.115E+01 0.117E+01 0.267E+01 0.629E-04 -.124E-03 -.613E-04
-.434E+02 0.803E+01 -.278E+02 0.455E+02 -.806E+01 0.300E+02 -.209E+01 0.441E-01 -.230E+01 0.109E-03 -.524E-04 0.330E-04
0.456E+02 -.893E+01 -.243E+02 -.488E+02 0.913E+01 0.251E+02 0.304E+01 -.211E+00 -.838E+00 -.494E-04 -.142E-04 0.277E-04
-.158E+02 -.211E+02 -.455E+02 0.178E+02 0.222E+02 0.480E+02 -.189E+01 -.107E+01 -.236E+01 0.468E-05 0.442E-04 0.375E-04
0.178E+02 -.359E+02 0.989E+01 -.206E+02 0.375E+02 -.943E+01 0.277E+01 -.146E+01 -.485E+00 -.164E-04 0.132E-03 0.169E-04
-.166E+02 -.192E+02 0.389E+02 0.175E+02 0.197E+02 -.415E+02 -.928E+00 -.562E+00 0.283E+01 0.129E-04 0.909E-04 -.428E-04
-.318E+02 -.255E+02 -.192E+02 0.339E+02 0.265E+02 0.212E+02 -.206E+01 -.100E+01 -.204E+01 -.192E-04 0.769E-04 0.667E-05
0.601E+02 -.860E+02 0.286E+02 -.646E+02 0.927E+02 -.310E+02 0.439E+01 -.672E+01 0.244E+01 -.160E-04 0.135E-03 0.109E-04
-----------------------------------------------------------------------------------------------
0.145E+02 -.291E+02 -.105E+02 -.142E-13 0.114E-12 0.924E-13 -.145E+02 0.291E+02 0.105E+02 -.628E-04 -.103E-02 0.142E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65559 2.53067 4.88596 0.059615 0.063106 -0.012214
5.44214 5.00229 4.16016 0.027841 0.036523 -0.010106
2.93511 3.50375 6.76349 0.043718 -0.096491 0.082441
2.83656 5.88677 5.64516 -0.032012 0.002299 -0.023332
3.25548 2.29571 5.70994 0.089667 -0.011669 -0.063541
5.92527 3.46780 4.43608 -0.009841 -0.029492 -0.012385
2.53836 5.06555 7.04560 -0.061119 0.100253 0.035224
5.62850 6.63141 3.99446 0.177744 -0.120935 -0.190423
3.40224 1.04779 6.50124 -0.004144 -0.039235 0.014290
2.15817 2.18915 4.71478 -0.069517 -0.014849 -0.051682
6.47886 2.90451 3.16693 -0.039237 -0.000523 0.117196
6.93612 3.45014 5.54029 -0.037097 0.015650 -0.082927
1.10732 5.17066 7.43306 -0.099836 -0.013501 -0.002750
3.41135 5.56061 8.13631 0.074701 -0.004015 0.068546
4.34027 7.32807 4.20662 -0.041365 0.076660 -0.031072
6.09813 6.91204 2.59475 0.023670 -0.002122 0.158656
6.63695 7.11887 4.98606 -0.015024 0.017507 -0.047204
2.31444 6.65938 5.38968 -0.087763 0.020833 0.051284
-----------------------------------------------------------------------------------
total drift: -0.005198 -0.002537 0.027000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2908610782 eV
energy without entropy= -90.3163380017 energy(sigma->0) = -90.29935339
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.004 4.216
2 1.231 2.981 0.004 4.217
3 1.234 2.985 0.005 4.223
4 1.243 2.958 0.010 4.210
5 0.670 0.959 0.312 1.941
6 0.667 0.954 0.312 1.933
7 0.674 0.967 0.306 1.947
8 0.686 0.974 0.203 1.863
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 162.679
User time (sec): 161.751
System time (sec): 0.928
Elapsed time (sec): 162.896
Maximum memory used (kb): 885436.
Average memory used (kb): N/A
Minor page faults: 184557
Major page faults: 0
Voluntary context switches: 2977