./iterations/neb0_image06_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 05:26:59
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 0.475 0.225 0.487- 5 1.64 6 1.64
2 0.570 0.475 0.460- 6 1.62 8 1.63
3 0.305 0.354 0.653- 7 1.64 5 1.65
4 0.330 0.577 0.507- 7 1.66 8 1.69
5 0.332 0.217 0.566- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.607 0.317 0.456- 11 1.49 12 1.49 2 1.62 1 1.64
7 0.287 0.517 0.655- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.485 0.613 0.447- 16 1.49 17 1.50 2 1.63 4 1.69
9 0.337 0.105 0.662- 5 1.48
10 0.224 0.203 0.465- 5 1.48
11 0.658 0.285 0.320- 6 1.49
12 0.711 0.294 0.562- 6 1.49
13 0.145 0.547 0.693- 7 1.49
14 0.379 0.580 0.753- 7 1.49
15 0.390 0.813 0.526- 18 0.77
16 0.469 0.659 0.306- 8 1.49
17 0.583 0.708 0.510- 8 1.50
18 0.323 0.783 0.504- 15 0.77
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)
0.474867990 0.224754870 0.486507270
0.570117160 0.475158370 0.460055060
0.305177870 0.353921540 0.653437150
0.330455620 0.577439310 0.506897570
0.331888160 0.217282920 0.565527870
0.607491500 0.317170840 0.456419260
0.286553560 0.516795350 0.654972530
0.484749240 0.613183180 0.446798110
0.336878230 0.104863810 0.661520330
0.223929690 0.203305710 0.464699660
0.657918190 0.285205290 0.320441980
0.710877220 0.294470590 0.561567370
0.145475270 0.546539040 0.693227300
0.378535780 0.579737240 0.753413680
0.390269410 0.812721180 0.526115740
0.469177750 0.658876580 0.305720310
0.582680440 0.707820530 0.509670710
0.323042870 0.783271520 0.504066190
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)
0.47486799 0.22475487 0.48650727
0.57011716 0.47515837 0.46005506
0.30517787 0.35392154 0.65343715
0.33045562 0.57743931 0.50689757
0.33188816 0.21728292 0.56552787
0.60749150 0.31717084 0.45641926
0.28655356 0.51679535 0.65497253
0.48474924 0.61318318 0.44679811
0.33687823 0.10486381 0.66152033
0.22392969 0.20330571 0.46469966
0.65791819 0.28520529 0.32044198
0.71087722 0.29447059 0.56156737
0.14547527 0.54653904 0.69322730
0.37853578 0.57973724 0.75341368
0.39026941 0.81272118 0.52611574
0.46917775 0.65887658 0.30572031
0.58268044 0.70782053 0.50967071
0.32304287 0.78327152 0.50406619
position of ions in cartesian coordinates (Angst):
4.74867990 2.24754870 4.86507270
5.70117160 4.75158370 4.60055060
3.05177870 3.53921540 6.53437150
3.30455620 5.77439310 5.06897570
3.31888160 2.17282920 5.65527870
6.07491500 3.17170840 4.56419260
2.86553560 5.16795350 6.54972530
4.84749240 6.13183180 4.46798110
3.36878230 1.04863810 6.61520330
2.23929690 2.03305710 4.64699660
6.57918190 2.85205290 3.20441980
7.10877220 2.94470590 5.61567370
1.45475270 5.46539040 6.93227300
3.78535780 5.79737240 7.53413680
3.90269410 8.12721180 5.26115740
4.69177750 6.58876580 3.05720310
5.82680440 7.07820530 5.09670710
3.23042870 7.83271520 5.04066190
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4066 (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) : 0.3715792E+03 (-0.1435211E+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 = 1153.43741492
-Hartree energ DENC = -2943.77296997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47945335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00826194
eigenvalues EBANDS = -271.28121038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.57924398 eV
energy without entropy = 371.58750592 energy(sigma->0) = 371.58199796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3670709E+03 (-0.3550737E+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 = 1153.43741492
-Hartree energ DENC = -2943.77296997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47945335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00420198
eigenvalues EBANDS = -638.36455609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.50836219 eV
energy without entropy = 4.50416021 energy(sigma->0) = 4.50696153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1003740E+03 (-0.1000331E+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 = 1153.43741492
-Hartree energ DENC = -2943.77296997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47945335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01587334
eigenvalues EBANDS = -738.75020488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.86561525 eV
energy without entropy = -95.88148859 energy(sigma->0) = -95.87090636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4636689E+01 (-0.4624142E+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 = 1153.43741492
-Hartree energ DENC = -2943.77296997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47945335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02210010
eigenvalues EBANDS = -743.39312086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50230446 eV
energy without entropy = -100.52440456 energy(sigma->0) = -100.50967116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9328631E-01 (-0.9323317E-01)
number of electron 49.9999904 magnetization
augmentation part 2.6968032 magnetization
Broyden mixing:
rms(total) = 0.22650E+01 rms(broyden)= 0.22641E+01
rms(prec ) = 0.27655E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -2943.77296997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47945335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02175099
eigenvalues EBANDS = -743.48605806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59559077 eV
energy without entropy = -100.61734176 energy(sigma->0) = -100.60284110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8585290E+01 (-0.3058406E+01)
number of electron 49.9999917 magnetization
augmentation part 2.1324011 magnetization
Broyden mixing:
rms(total) = 0.11845E+01 rms(broyden)= 0.11841E+01
rms(prec ) = 0.13158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
1.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3045.54910377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.20920057
PAW double counting = 3152.06861405 -3090.44828482
entropy T*S EENTRO = 0.02025121
eigenvalues EBANDS = -638.38354431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.01030095 eV
energy without entropy = -92.03055216 energy(sigma->0) = -92.01705135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8333786E+00 (-0.1755366E+00)
number of electron 49.9999917 magnetization
augmentation part 2.0414784 magnetization
Broyden mixing:
rms(total) = 0.48036E+00 rms(broyden)= 0.48029E+00
rms(prec ) = 0.58511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
1.1247 1.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3072.71620454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.35674219
PAW double counting = 4867.00704984 -4805.51682262
entropy T*S EENTRO = 0.01769208
eigenvalues EBANDS = -612.39794541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17692234 eV
energy without entropy = -91.19461442 energy(sigma->0) = -91.18281970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3765243E+00 (-0.5419311E-01)
number of electron 49.9999917 magnetization
augmentation part 2.0634562 magnetization
Broyden mixing:
rms(total) = 0.16617E+00 rms(broyden)= 0.16616E+00
rms(prec ) = 0.22736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.1908 1.1091 1.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3088.22828954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59519167
PAW double counting = 5606.79476930 -5545.30758209
entropy T*S EENTRO = 0.01536389
eigenvalues EBANDS = -597.74241740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80039804 eV
energy without entropy = -90.81576194 energy(sigma->0) = -90.80551934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8984640E-01 (-0.1284708E-01)
number of electron 49.9999917 magnetization
augmentation part 2.0646315 magnetization
Broyden mixing:
rms(total) = 0.42058E-01 rms(broyden)= 0.42035E-01
rms(prec ) = 0.86864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
2.3987 1.0919 1.0919 1.5919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3104.64333100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60977037
PAW double counting = 5913.68480494 -5852.25463903
entropy T*S EENTRO = 0.01472646
eigenvalues EBANDS = -582.19444951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71055164 eV
energy without entropy = -90.72527810 energy(sigma->0) = -90.71546046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1008466E-01 (-0.3888171E-02)
number of electron 49.9999917 magnetization
augmentation part 2.0557214 magnetization
Broyden mixing:
rms(total) = 0.28863E-01 rms(broyden)= 0.28853E-01
rms(prec ) = 0.53998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
2.5250 2.5250 0.9622 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3114.02946907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97311889
PAW double counting = 5929.61358916 -5868.19483270
entropy T*S EENTRO = 0.01486808
eigenvalues EBANDS = -573.15030746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70046699 eV
energy without entropy = -90.71533506 energy(sigma->0) = -90.70542301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4482921E-02 (-0.1073305E-02)
number of electron 49.9999917 magnetization
augmentation part 2.0621319 magnetization
Broyden mixing:
rms(total) = 0.15503E-01 rms(broyden)= 0.15495E-01
rms(prec ) = 0.30729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6000
2.6961 2.0978 1.5115 0.9730 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3116.43182558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92077389
PAW double counting = 5845.67846654 -5784.21453534
entropy T*S EENTRO = 0.01496640
eigenvalues EBANDS = -570.74536193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70494991 eV
energy without entropy = -90.71991631 energy(sigma->0) = -90.70993871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2315294E-02 (-0.2137129E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0605076 magnetization
Broyden mixing:
rms(total) = 0.88366E-02 rms(broyden)= 0.88355E-02
rms(prec ) = 0.19707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7939
3.6774 2.5319 2.0662 1.1386 1.1386 0.9587 1.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3119.00334225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01749129
PAW double counting = 5869.59974498 -5808.13883428
entropy T*S EENTRO = 0.01483460
eigenvalues EBANDS = -568.26972566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70726520 eV
energy without entropy = -90.72209980 energy(sigma->0) = -90.71221007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4374532E-02 (-0.2069257E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0597614 magnetization
Broyden mixing:
rms(total) = 0.59959E-02 rms(broyden)= 0.59934E-02
rms(prec ) = 0.10509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
3.6194 2.3297 2.3297 0.9410 1.1187 1.1187 1.0402 1.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.03491650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03290542
PAW double counting = 5863.88358283 -5802.41512210
entropy T*S EENTRO = 0.01476765
eigenvalues EBANDS = -566.26542315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71163973 eV
energy without entropy = -90.72640738 energy(sigma->0) = -90.71656228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2448812E-02 (-0.6251884E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0602763 magnetization
Broyden mixing:
rms(total) = 0.34823E-02 rms(broyden)= 0.34800E-02
rms(prec ) = 0.68495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
5.1817 2.6201 2.3069 1.3207 0.9245 1.1245 1.1245 1.0923 1.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.36151756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03401999
PAW double counting = 5865.94087290 -5804.47363004
entropy T*S EENTRO = 0.01491625
eigenvalues EBANDS = -565.94131620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71408854 eV
energy without entropy = -90.72900479 energy(sigma->0) = -90.71906063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2627003E-02 (-0.4905692E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0593702 magnetization
Broyden mixing:
rms(total) = 0.35673E-02 rms(broyden)= 0.35655E-02
rms(prec ) = 0.52460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
5.8349 2.7573 2.2748 1.8385 1.1188 1.1188 0.9584 0.9584 0.9313 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.83928581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03977255
PAW double counting = 5870.68693123 -5809.22291030
entropy T*S EENTRO = 0.01496186
eigenvalues EBANDS = -565.46875118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71671555 eV
energy without entropy = -90.73167741 energy(sigma->0) = -90.72170283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1023707E-02 (-0.1181393E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0595591 magnetization
Broyden mixing:
rms(total) = 0.15467E-02 rms(broyden)= 0.15463E-02
rms(prec ) = 0.26740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
6.8569 3.1941 2.5255 1.9568 1.2494 1.1565 1.1565 0.9453 0.9772 1.0482
1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.81888888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03308690
PAW double counting = 5868.69286544 -5807.22782026
entropy T*S EENTRO = 0.01490777
eigenvalues EBANDS = -565.48445635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71773925 eV
energy without entropy = -90.73264702 energy(sigma->0) = -90.72270851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.9802947E-03 (-0.2356846E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0599095 magnetization
Broyden mixing:
rms(total) = 0.20061E-02 rms(broyden)= 0.20045E-02
rms(prec ) = 0.26170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
7.0254 3.4606 2.5840 2.1052 1.4346 1.1288 1.1288 0.9354 0.9574 0.9574
0.9914 0.9914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.74912823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02846791
PAW double counting = 5868.09800052 -5806.63186902
entropy T*S EENTRO = 0.01485007
eigenvalues EBANDS = -565.55160692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71871955 eV
energy without entropy = -90.73356962 energy(sigma->0) = -90.72366957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1860603E-03 (-0.3579064E-05)
number of electron 49.9999917 magnetization
augmentation part 2.0597229 magnetization
Broyden mixing:
rms(total) = 0.10180E-02 rms(broyden)= 0.10178E-02
rms(prec ) = 0.13098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9463
7.2158 3.6966 2.5967 2.1774 1.6232 1.0370 1.0370 1.1053 1.1053 0.9785
0.9785 0.9238 0.8263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.75380388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02840276
PAW double counting = 5867.56793295 -5806.10209248
entropy T*S EENTRO = 0.01489695
eigenvalues EBANDS = -565.54680802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71890561 eV
energy without entropy = -90.73380256 energy(sigma->0) = -90.72387126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.9315077E-04 (-0.2810665E-05)
number of electron 49.9999917 magnetization
augmentation part 2.0596749 magnetization
Broyden mixing:
rms(total) = 0.44261E-03 rms(broyden)= 0.44147E-03
rms(prec ) = 0.62070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9754
7.4684 4.1260 2.6215 2.3735 1.7982 1.1392 1.1392 1.0101 1.0101 0.9189
1.0204 1.0204 1.0048 1.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.73393209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02761307
PAW double counting = 5867.26400964 -5805.79797883
entropy T*S EENTRO = 0.01491123
eigenvalues EBANDS = -565.56618791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71899876 eV
energy without entropy = -90.73390999 energy(sigma->0) = -90.72396917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.6821032E-04 (-0.6113866E-06)
number of electron 49.9999917 magnetization
augmentation part 2.0596467 magnetization
Broyden mixing:
rms(total) = 0.19964E-03 rms(broyden)= 0.19952E-03
rms(prec ) = 0.30605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0038
7.7506 4.5283 2.6764 2.6764 1.8520 1.0520 1.0520 1.3576 1.1524 1.1524
1.0093 1.0093 0.9746 0.9065 0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.72263932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02753265
PAW double counting = 5867.41391403 -5805.94791254
entropy T*S EENTRO = 0.01490064
eigenvalues EBANDS = -565.57742856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71906697 eV
energy without entropy = -90.73396761 energy(sigma->0) = -90.72403385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3144625E-04 (-0.5090139E-06)
number of electron 49.9999917 magnetization
augmentation part 2.0596374 magnetization
Broyden mixing:
rms(total) = 0.19369E-03 rms(broyden)= 0.19349E-03
rms(prec ) = 0.25641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
7.8356 4.7587 2.7816 2.6141 2.0448 1.6499 0.9935 0.9935 1.0797 1.0797
1.1361 1.1361 1.0101 1.0101 0.9106 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.72226405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02759529
PAW double counting = 5867.38285209 -5805.91678229
entropy T*S EENTRO = 0.01489101
eigenvalues EBANDS = -565.57795658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71909842 eV
energy without entropy = -90.73398942 energy(sigma->0) = -90.72406209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1017775E-04 (-0.1241188E-06)
number of electron 49.9999917 magnetization
augmentation part 2.0596372 magnetization
Broyden mixing:
rms(total) = 0.12673E-03 rms(broyden)= 0.12671E-03
rms(prec ) = 0.16515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
7.9592 5.0136 2.9276 2.7638 2.3228 1.7934 1.0613 1.0613 1.0997 1.0997
1.1761 1.1761 1.0812 1.0812 0.9206 0.9015 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.72727046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02786471
PAW double counting = 5867.49425124 -5806.02821305
entropy T*S EENTRO = 0.01489358
eigenvalues EBANDS = -565.57320073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71910859 eV
energy without entropy = -90.73400217 energy(sigma->0) = -90.72407312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3247115E-05 (-0.1199052E-06)
number of electron 49.9999917 magnetization
augmentation part 2.0596372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43741492
-Hartree energ DENC = -3121.72932464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02791186
PAW double counting = 5867.46857475 -5806.00257007
entropy T*S EENTRO = 0.01490077
eigenvalues EBANDS = -565.57117063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71911184 eV
energy without entropy = -90.73401262 energy(sigma->0) = -90.72407877
--------------------------------------------------------------------------------------------------------
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 -79.6816 2 -79.6759 3 -79.6583 4 -79.6040 5 -93.0935
6 -93.0773 7 -93.1552 8 -93.2620 9 -39.6793 10 -39.6498
11 -39.6201 12 -39.5936 13 -39.7964 14 -39.6454 15 -40.6374
16 -39.6991 17 -39.6501 18 -40.7573
E-fermi : -5.6731 XC(G=0): -2.5631 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.7644 2.00000
3 -23.7330 2.00000
4 -23.1715 2.00000
5 -14.2605 2.00000
6 -13.2070 2.00000
7 -12.8529 2.00000
8 -11.0879 2.00000
9 -10.6920 2.00000
10 -9.7529 2.00000
11 -9.5830 2.00000
12 -9.2857 2.00000
13 -9.1774 2.00000
14 -8.8671 2.00000
15 -8.6507 2.00000
16 -8.4004 2.00000
17 -8.2015 2.00000
18 -7.5419 2.00000
19 -7.4018 2.00000
20 -7.1687 2.00000
21 -7.0161 2.00000
22 -6.4889 2.00000
23 -6.2153 2.00086
24 -6.1050 2.00922
25 -5.8307 1.97407
26 0.1548 0.00000
27 0.2505 0.00000
28 0.4424 0.00000
29 0.6174 0.00000
30 0.8623 0.00000
31 1.3048 0.00000
32 1.3940 0.00000
33 1.4691 0.00000
34 1.5868 0.00000
35 1.6071 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3133 2.00000
2 -23.7649 2.00000
3 -23.7336 2.00000
4 -23.1720 2.00000
5 -14.2606 2.00000
6 -13.2073 2.00000
7 -12.8533 2.00000
8 -11.0886 2.00000
9 -10.6918 2.00000
10 -9.7514 2.00000
11 -9.5838 2.00000
12 -9.2889 2.00000
13 -9.1782 2.00000
14 -8.8673 2.00000
15 -8.6504 2.00000
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17 -8.2014 2.00000
18 -7.5429 2.00000
19 -7.4028 2.00000
20 -7.1698 2.00000
21 -7.0168 2.00000
22 -6.4902 2.00000
23 -6.2156 2.00085
24 -6.1046 2.00930
25 -5.8351 1.98511
26 0.2142 0.00000
27 0.3584 0.00000
28 0.4255 0.00000
29 0.7114 0.00000
30 0.8037 0.00000
31 1.0698 0.00000
32 1.4056 0.00000
33 1.4797 0.00000
34 1.5531 0.00000
35 1.6863 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3135 2.00000
2 -23.7649 2.00000
3 -23.7335 2.00000
4 -23.1719 2.00000
5 -14.2589 2.00000
6 -13.2084 2.00000
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8 -11.0777 2.00000
9 -10.6708 2.00000
10 -9.8177 2.00000
11 -9.5848 2.00000
12 -9.2875 2.00000
13 -9.1820 2.00000
14 -8.8374 2.00000
15 -8.6517 2.00000
16 -8.3476 2.00000
17 -8.2296 2.00000
18 -7.5407 2.00000
19 -7.4035 2.00000
20 -7.1626 2.00000
21 -7.0099 2.00000
22 -6.5215 2.00000
23 -6.2104 2.00097
24 -6.1059 2.00908
25 -5.8385 1.99342
26 0.2769 0.00000
27 0.3366 0.00000
28 0.4667 0.00000
29 0.5399 0.00000
30 0.9487 0.00000
31 1.1802 0.00000
32 1.2117 0.00000
33 1.5361 0.00000
34 1.5905 0.00000
35 1.7725 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3134 2.00000
2 -23.7648 2.00000
3 -23.7335 2.00000
4 -23.1720 2.00000
5 -14.2606 2.00000
6 -13.2073 2.00000
7 -12.8532 2.00000
8 -11.0885 2.00000
9 -10.6923 2.00000
10 -9.7532 2.00000
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12 -9.2861 2.00000
13 -9.1779 2.00000
14 -8.8669 2.00000
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20 -7.1692 2.00000
21 -7.0162 2.00000
22 -6.4902 2.00000
23 -6.2172 2.00082
24 -6.1048 2.00927
25 -5.8326 1.97891
26 0.2348 0.00000
27 0.2996 0.00000
28 0.5623 0.00000
29 0.6338 0.00000
30 0.7367 0.00000
31 0.8909 0.00000
32 1.3278 0.00000
33 1.5223 0.00000
34 1.6766 0.00000
35 1.7351 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3134 2.00000
2 -23.7649 2.00000
3 -23.7335 2.00000
4 -23.1719 2.00000
5 -14.2589 2.00000
6 -13.2083 2.00000
7 -12.8584 2.00000
8 -11.0777 2.00000
9 -10.6702 2.00000
10 -9.8158 2.00000
11 -9.5852 2.00000
12 -9.2900 2.00000
13 -9.1825 2.00000
14 -8.8371 2.00000
15 -8.6510 2.00000
16 -8.3475 2.00000
17 -8.2288 2.00000
18 -7.5407 2.00000
19 -7.4040 2.00000
20 -7.1626 2.00000
21 -7.0101 2.00000
22 -6.5216 2.00000
23 -6.2099 2.00098
24 -6.1049 2.00925
25 -5.8421 2.00152
26 0.3169 0.00000
27 0.4478 0.00000
28 0.5417 0.00000
29 0.5890 0.00000
30 0.9401 0.00000
31 1.0195 0.00000
32 1.2691 0.00000
33 1.4152 0.00000
34 1.5225 0.00000
35 1.6694 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3134 2.00000
2 -23.7648 2.00000
3 -23.7336 2.00000
4 -23.1719 2.00000
5 -14.2589 2.00000
6 -13.2083 2.00000
7 -12.8583 2.00000
8 -11.0776 2.00000
9 -10.6708 2.00000
10 -9.8175 2.00000
11 -9.5850 2.00000
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13 -9.1821 2.00000
14 -8.8368 2.00000
15 -8.6518 2.00000
16 -8.3475 2.00000
17 -8.2297 2.00000
18 -7.5407 2.00000
19 -7.4036 2.00000
20 -7.1620 2.00000
21 -7.0095 2.00000
22 -6.5219 2.00000
23 -6.2118 2.00093
24 -6.1047 2.00929
25 -5.8394 1.99546
26 0.2998 0.00000
27 0.3818 0.00000
28 0.4945 0.00000
29 0.6494 0.00000
30 0.9220 0.00000
31 1.0516 0.00000
32 1.2755 0.00000
33 1.3697 0.00000
34 1.5838 0.00000
35 1.6625 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3135 2.00000
2 -23.7648 2.00000
3 -23.7334 2.00000
4 -23.1720 2.00000
5 -14.2607 2.00000
6 -13.2073 2.00000
7 -12.8532 2.00000
8 -11.0885 2.00000
9 -10.6916 2.00000
10 -9.7513 2.00000
11 -9.5841 2.00000
12 -9.2889 2.00000
13 -9.1783 2.00000
14 -8.8667 2.00000
15 -8.6502 2.00000
16 -8.4008 2.00000
17 -8.2015 2.00000
18 -7.5431 2.00000
19 -7.4026 2.00000
20 -7.1693 2.00000
21 -7.0166 2.00000
22 -6.4902 2.00000
23 -6.2166 2.00083
24 -6.1034 2.00950
25 -5.8361 1.98775
26 0.2086 0.00000
27 0.3645 0.00000
28 0.5384 0.00000
29 0.8227 0.00000
30 0.8898 0.00000
31 0.9446 0.00000
32 1.2064 0.00000
33 1.4085 0.00000
34 1.5102 0.00000
35 1.7257 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.7645 2.00000
3 -23.7331 2.00000
4 -23.1716 2.00000
5 -14.2588 2.00000
6 -13.2081 2.00000
7 -12.8582 2.00000
8 -11.0772 2.00000
9 -10.6699 2.00000
10 -9.8155 2.00000
11 -9.5851 2.00000
12 -9.2898 2.00000
13 -9.1824 2.00000
14 -8.8361 2.00000
15 -8.6506 2.00000
16 -8.3470 2.00000
17 -8.2285 2.00000
18 -7.5402 2.00000
19 -7.4033 2.00000
20 -7.1615 2.00000
21 -7.0095 2.00000
22 -6.5210 2.00000
23 -6.2106 2.00096
24 -6.1033 2.00952
25 -5.8424 2.00213
26 0.2894 0.00000
27 0.4343 0.00000
28 0.6051 0.00000
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30 1.0369 0.00000
31 1.1722 0.00000
32 1.2445 0.00000
33 1.3216 0.00000
34 1.4281 0.00000
35 1.6703 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 -0.039 -0.024 0.006 0.049 0.030 -0.007
-16.760 20.565 0.050 0.031 -0.007 -0.063 -0.039 0.009
-0.039 0.050 -10.250 0.010 -0.045 12.661 -0.013 0.060
-0.024 0.031 0.010 -10.241 0.053 -0.013 12.649 -0.071
0.006 -0.007 -0.045 0.053 -10.349 0.060 -0.071 12.794
0.049 -0.063 12.661 -0.013 0.060 -15.558 0.018 -0.081
0.030 -0.039 -0.013 12.649 -0.071 0.018 -15.543 0.096
-0.007 0.009 0.060 -0.071 12.794 -0.081 0.096 -15.737
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.140 0.084 -0.024 0.057 0.034 -0.009
0.577 0.141 0.129 0.077 -0.019 0.026 0.015 -0.004
0.140 0.129 2.278 -0.027 0.089 0.285 -0.015 0.061
0.084 0.077 -0.027 2.277 -0.104 -0.015 0.276 -0.072
-0.024 -0.019 0.089 -0.104 2.480 0.061 -0.073 0.422
0.057 0.026 0.285 -0.015 0.061 0.040 -0.005 0.018
0.034 0.015 -0.015 0.276 -0.073 -0.005 0.039 -0.020
-0.009 -0.004 0.061 -0.072 0.422 0.018 -0.020 0.080
------------------------ 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 354.41686 1318.56286 -519.54442 -81.04894 -83.22270 -616.52124
Hartree 1004.44286 1747.97179 369.31373 -59.47476 -59.80501 -410.49928
E(xc) -204.47926 -203.97721 -205.14959 -0.07638 0.03819 -0.44391
Local -1931.51098 -3625.39239 -444.23103 139.81867 142.94615 1011.19522
n-local 15.43255 14.02311 14.85044 0.93774 -1.15089 -0.03986
augment 7.31614 7.05412 8.09193 -0.09333 0.12024 0.54581
Kinetic 742.05698 735.22885 766.20800 -1.74874 1.48804 16.26597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7917842 1.0041915 -2.9278802 -1.6857467 0.4140221 0.5027188
in kB -7.6772881 1.6088928 -4.6909832 -2.7008652 0.6633368 0.8054446
external PRESSURE = -3.5864595 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
-----------------------------------------------------------------------------------------------
-.483E+02 0.192E+03 0.759E+02 0.507E+02 -.208E+03 -.857E+02 -.215E+01 0.161E+02 0.974E+01 -.398E-05 0.100E-03 0.125E-04
-.177E+03 -.614E+02 0.529E+02 0.187E+03 0.662E+02 -.491E+02 -.102E+02 -.499E+01 -.400E+01 -.559E-04 -.226E-03 -.132E-03
0.106E+03 0.680E+02 -.179E+03 -.108E+03 -.739E+02 0.196E+03 0.150E+01 0.576E+01 -.164E+02 -.143E-03 -.270E-03 0.141E-03
0.151E+03 -.119E+03 0.858E+02 -.169E+03 0.124E+03 -.103E+03 0.187E+02 -.453E+01 0.174E+02 -.506E-04 0.280E-03 -.161E-03
0.108E+03 0.152E+03 -.113E+02 -.110E+03 -.154E+03 0.111E+02 0.189E+01 0.270E+01 0.363E+00 -.419E-03 0.278E-03 0.443E-03
-.172E+03 0.793E+02 0.495E+02 0.176E+03 -.796E+02 -.504E+02 -.292E+01 0.808E-01 0.828E+00 0.349E-03 -.347E-04 -.828E-04
0.991E+02 -.900E+02 -.144E+03 -.988E+02 0.919E+02 0.147E+03 -.139E+00 -.199E+01 -.276E+01 0.791E-04 -.368E-03 -.799E-04
-.552E+02 -.157E+03 0.802E+02 0.596E+02 0.159E+03 -.830E+02 -.457E+01 -.160E+01 0.274E+01 -.302E-03 0.220E-03 -.285E-04
0.784E+01 0.407E+02 -.319E+02 -.776E+01 -.433E+02 0.340E+02 -.120E+00 0.245E+01 -.211E+01 -.174E-04 0.893E-05 0.696E-05
0.424E+02 0.201E+02 0.302E+02 -.448E+02 -.205E+02 -.324E+02 0.232E+01 0.288E+00 0.218E+01 0.120E-04 -.185E-05 0.310E-04
-.291E+02 0.166E+02 0.453E+02 0.302E+02 -.174E+02 -.482E+02 -.108E+01 0.660E+00 0.293E+01 0.181E-05 -.356E-05 0.636E-05
-.448E+02 0.144E+02 -.266E+02 0.469E+02 -.149E+02 0.288E+02 -.219E+01 0.454E+00 -.222E+01 -.390E-05 0.500E-07 -.169E-04
0.470E+02 -.161E+02 -.231E+02 -.499E+02 0.167E+02 0.237E+02 0.299E+01 -.606E+00 -.882E+00 0.133E-04 -.101E-04 0.169E-04
-.153E+02 -.255E+02 -.486E+02 0.173E+02 0.267E+02 0.508E+02 -.194E+01 -.136E+01 -.209E+01 -.282E-05 0.621E-05 0.253E-04
-.132E+02 -.344E+02 -.880E+01 0.170E+02 0.368E+02 0.102E+02 -.419E+01 -.196E+01 -.149E+01 -.262E-04 -.304E-05 -.728E-05
-.172E+01 -.245E+02 0.500E+02 0.122E+01 0.254E+02 -.530E+02 0.276E+00 -.100E+01 0.300E+01 -.131E-04 0.211E-04 -.192E-05
-.360E+02 -.382E+02 -.113E+02 0.376E+02 0.402E+02 0.128E+02 -.216E+01 -.187E+01 -.119E+01 -.450E-04 0.247E-04 -.161E-04
0.310E+02 -.265E+02 0.793E+01 -.350E+02 0.253E+02 -.916E+01 0.440E+01 0.189E+01 0.135E+01 0.224E-04 -.874E-05 0.511E-05
-----------------------------------------------------------------------------------------------
-.413E+00 -.104E+02 -.736E+01 0.284E-13 0.121E-12 0.959E-13 0.415E+00 0.104E+02 0.736E+01 -.605E-03 0.139E-04 0.161E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74868 2.24755 4.86507 0.255868 -0.015033 -0.117248
5.70117 4.75158 4.60055 0.140177 -0.152491 -0.137185
3.05178 3.53922 6.53437 -0.024798 -0.086859 0.130936
3.30456 5.77439 5.06898 0.600370 -0.131831 -0.076356
3.31888 2.17283 5.65528 -0.128758 0.217108 0.160730
6.07492 3.17171 4.56419 0.102001 -0.200575 -0.018846
2.86554 5.16795 6.54973 0.181106 -0.069125 -0.037336
4.84749 6.13183 4.46798 -0.225533 -0.153658 -0.115497
3.36878 1.04864 6.61520 -0.034183 -0.121541 0.041476
2.23930 2.03306 4.64700 -0.057600 -0.075069 -0.046794
6.57918 2.85205 3.20442 0.005177 -0.129649 -0.013562
7.10877 2.94471 5.61567 -0.062130 -0.077999 -0.047343
1.45475 5.46539 6.93227 0.049437 0.061307 -0.304747
3.78536 5.79737 7.53414 0.056292 -0.113635 0.164161
3.90269 8.12721 5.26116 -0.449259 0.463527 -0.111627
4.69178 6.58877 3.05720 -0.219322 -0.157465 0.064907
5.82680 7.07821 5.09671 -0.572543 0.098800 0.347333
3.23043 7.83272 5.04066 0.383697 0.644187 0.117000
-----------------------------------------------------------------------------------
total drift: 0.000837 0.001665 0.008453
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7191118410 eV
energy without entropy= -90.7340126156 energy(sigma->0) = -90.72407877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.978 0.005 4.219
2 1.233 2.997 0.004 4.234
3 1.234 2.977 0.005 4.217
4 1.244 2.943 0.006 4.192
5 0.673 0.960 0.310 1.943
6 0.672 0.962 0.315 1.949
7 0.673 0.957 0.301 1.931
8 0.671 0.936 0.293 1.900
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.159
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 162.026
User time (sec): 161.202
System time (sec): 0.824
Elapsed time (sec): 162.172
Maximum memory used (kb): 892840.
Average memory used (kb): N/A
Minor page faults: 148112
Major page faults: 0
Voluntary context switches: 2935