./iterations/neb0_image04_iter298_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 10:24:32
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 0.470 0.260 0.491- 5 1.64 6 1.64
2 0.565 0.505 0.444- 6 1.63 8 1.64
3 0.281 0.355 0.665- 7 1.64 5 1.64
4 0.195 0.575 0.547- 18 0.97 7 1.66
5 0.327 0.233 0.566- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.604 0.346 0.451- 12 1.49 11 1.49 2 1.63 1 1.64
7 0.232 0.508 0.694- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.590 0.663 0.408- 15 1.49 17 1.49 16 1.50 2 1.64
9 0.343 0.113 0.653- 5 1.49
10 0.226 0.208 0.457- 5 1.50
11 0.652 0.298 0.319- 6 1.49
12 0.706 0.324 0.557- 6 1.49
13 0.111 0.500 0.782- 7 1.50
14 0.342 0.581 0.764- 7 1.49
15 0.476 0.744 0.459- 8 1.49
16 0.601 0.682 0.260- 8 1.50
17 0.716 0.709 0.473- 8 1.49
18 0.172 0.669 0.541- 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)
0.470216170 0.260464220 0.490996090
0.565329790 0.504777570 0.443947160
0.281206840 0.354904180 0.664786430
0.194751010 0.574752890 0.547075360
0.327320340 0.232699810 0.565753670
0.604141390 0.346203830 0.451458510
0.231821180 0.508251500 0.694343920
0.590222380 0.662909900 0.407613110
0.343265620 0.112560000 0.652869570
0.225909170 0.208468250 0.457464550
0.651792750 0.297779680 0.319206100
0.706082500 0.324034670 0.557178790
0.110992460 0.500041190 0.782128140
0.341765170 0.580957520 0.764189790
0.476395650 0.743623330 0.459063370
0.601087080 0.682053550 0.259566320
0.715797940 0.709180130 0.472710800
0.171988480 0.668855500 0.540706700
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)
0.47021617 0.26046422 0.49099609
0.56532979 0.50477757 0.44394716
0.28120684 0.35490418 0.66478643
0.19475101 0.57475289 0.54707536
0.32732034 0.23269981 0.56575367
0.60414139 0.34620383 0.45145851
0.23182118 0.50825150 0.69434392
0.59022238 0.66290990 0.40761311
0.34326562 0.11256000 0.65286957
0.22590917 0.20846825 0.45746455
0.65179275 0.29777968 0.31920610
0.70608250 0.32403467 0.55717879
0.11099246 0.50004119 0.78212814
0.34176517 0.58095752 0.76418979
0.47639565 0.74362333 0.45906337
0.60108708 0.68205355 0.25956632
0.71579794 0.70918013 0.47271080
0.17198848 0.66885550 0.54070670
position of ions in cartesian coordinates (Angst):
4.70216170 2.60464220 4.90996090
5.65329790 5.04777570 4.43947160
2.81206840 3.54904180 6.64786430
1.94751010 5.74752890 5.47075360
3.27320340 2.32699810 5.65753670
6.04141390 3.46203830 4.51458510
2.31821180 5.08251500 6.94343920
5.90222380 6.62909900 4.07613110
3.43265620 1.12560000 6.52869570
2.25909170 2.08468250 4.57464550
6.51792750 2.97779680 3.19206100
7.06082500 3.24034670 5.57178790
1.10992460 5.00041190 7.82128140
3.41765170 5.80957520 7.64189790
4.76395650 7.43623330 4.59063370
6.01087080 6.82053550 2.59566320
7.15797940 7.09180130 4.72710800
1.71988480 6.68855500 5.40706700
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3653989E+03 (-0.1430587E+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 = 846.76369143
-Hartree energ DENC = -2641.00307024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74914555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00023511
eigenvalues EBANDS = -272.83596660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.39885324 eV
energy without entropy = 365.39861813 energy(sigma->0) = 365.39877487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3647751E+03 (-0.3529308E+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 = 846.76369143
-Hartree energ DENC = -2641.00307024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74914555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00483814
eigenvalues EBANDS = -637.61564733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.62377554 eV
energy without entropy = 0.61893740 energy(sigma->0) = 0.62216283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9660716E+02 (-0.9630202E+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 = 846.76369143
-Hartree energ DENC = -2641.00307024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74914555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02542138
eigenvalues EBANDS = -734.24339519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98338907 eV
energy without entropy = -96.00881046 energy(sigma->0) = -95.99186287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4341856E+01 (-0.4333898E+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 = 846.76369143
-Hartree energ DENC = -2641.00307024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74914555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02928070
eigenvalues EBANDS = -738.58911087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32524544 eV
energy without entropy = -100.35452614 energy(sigma->0) = -100.33500568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8498405E-01 (-0.8495748E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6872697 magnetization
Broyden mixing:
rms(total) = 0.22326E+01 rms(broyden)= 0.22315E+01
rms(prec ) = 0.27464E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2641.00307024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74914555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02909362
eigenvalues EBANDS = -738.67390785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41022950 eV
energy without entropy = -100.43932312 energy(sigma->0) = -100.41992737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8727421E+01 (-0.3145199E+01)
number of electron 49.9999985 magnetization
augmentation part 2.1231206 magnetization
Broyden mixing:
rms(total) = 0.11738E+01 rms(broyden)= 0.11734E+01
rms(prec ) = 0.13104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2745.25289143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54127581
PAW double counting = 3112.75725909 -3051.19274915
entropy T*S EENTRO = 0.02561174
eigenvalues EBANDS = -630.96015681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68280813 eV
energy without entropy = -91.70841987 energy(sigma->0) = -91.69134537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8471657E+00 (-0.1803005E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0375754 magnetization
Broyden mixing:
rms(total) = 0.48539E+00 rms(broyden)= 0.48529E+00
rms(prec ) = 0.59613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
1.1178 1.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2771.63349950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63951223
PAW double counting = 4741.19559840 -4679.75250524
entropy T*S EENTRO = 0.02699406
eigenvalues EBANDS = -605.71058496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83564238 eV
energy without entropy = -90.86263644 energy(sigma->0) = -90.84464040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4033627E+00 (-0.5297295E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0556447 magnetization
Broyden mixing:
rms(total) = 0.18290E+00 rms(broyden)= 0.18285E+00
rms(prec ) = 0.25048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
2.1013 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2787.16982212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90352941
PAW double counting = 5449.11409343 -5387.68028600
entropy T*S EENTRO = 0.02559608
eigenvalues EBANDS = -591.02423312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43227968 eV
energy without entropy = -90.45787577 energy(sigma->0) = -90.44081171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8892119E-01 (-0.1561799E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0663005 magnetization
Broyden mixing:
rms(total) = 0.60816E-01 rms(broyden)= 0.60707E-01
rms(prec ) = 0.11263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
2.2600 1.1204 1.1204 0.7754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2801.12962782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81568708
PAW double counting = 5756.33966590 -5694.95215626
entropy T*S EENTRO = 0.02631944
eigenvalues EBANDS = -577.84208946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34335850 eV
energy without entropy = -90.36967794 energy(sigma->0) = -90.35213165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1646172E-01 (-0.3743031E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0587323 magnetization
Broyden mixing:
rms(total) = 0.36477E-01 rms(broyden)= 0.36468E-01
rms(prec ) = 0.72900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
2.2013 1.6459 1.0453 1.0453 0.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2807.68345786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14197927
PAW double counting = 5810.59189996 -5749.22758577
entropy T*S EENTRO = 0.02533333
eigenvalues EBANDS = -571.57390832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32689678 eV
energy without entropy = -90.35223011 energy(sigma->0) = -90.33534122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2518333E-02 (-0.1813029E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0513581 magnetization
Broyden mixing:
rms(total) = 0.32416E-01 rms(broyden)= 0.32339E-01
rms(prec ) = 0.59841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
2.3062 2.3062 1.0381 1.0381 0.7688 0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2812.54191350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28280205
PAW double counting = 5783.57928375 -5722.19991977
entropy T*S EENTRO = 0.02475790
eigenvalues EBANDS = -566.87326816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32941511 eV
energy without entropy = -90.35417301 energy(sigma->0) = -90.33766774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1195618E-02 (-0.3626852E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0531251 magnetization
Broyden mixing:
rms(total) = 0.15506E-01 rms(broyden)= 0.15419E-01
rms(prec ) = 0.33562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
2.4779 2.4779 1.1822 1.1822 0.9657 0.7133 0.7133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2814.93034575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33593351
PAW double counting = 5758.06323918 -5696.66618392
entropy T*S EENTRO = 0.02527124
eigenvalues EBANDS = -564.55736762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33061073 eV
energy without entropy = -90.35588197 energy(sigma->0) = -90.33903448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3571707E-02 (-0.4945610E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0568922 magnetization
Broyden mixing:
rms(total) = 0.11723E-01 rms(broyden)= 0.11713E-01
rms(prec ) = 0.22121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
2.6950 2.4762 1.1478 1.1478 1.1387 0.8713 0.7019 0.7019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2816.35457208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34545982
PAW double counting = 5738.98460715 -5677.56792813
entropy T*S EENTRO = 0.02477228
eigenvalues EBANDS = -563.16536410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33418244 eV
energy without entropy = -90.35895472 energy(sigma->0) = -90.34243986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2309813E-02 (-0.1206462E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0561900 magnetization
Broyden mixing:
rms(total) = 0.72838E-02 rms(broyden)= 0.72831E-02
rms(prec ) = 0.14647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
3.8674 2.5179 1.9605 1.1355 1.1355 0.9838 0.9838 0.6935 0.6935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2817.65827251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37655600
PAW double counting = 5737.69142449 -5676.27585505
entropy T*S EENTRO = 0.02483562
eigenvalues EBANDS = -561.89402342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33649225 eV
energy without entropy = -90.36132786 energy(sigma->0) = -90.34477079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3707645E-02 (-0.1833185E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0538467 magnetization
Broyden mixing:
rms(total) = 0.64018E-02 rms(broyden)= 0.63957E-02
rms(prec ) = 0.10389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5862
4.5115 2.5971 2.2200 1.0124 1.0124 1.0868 1.0868 0.9238 0.7059 0.7059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2819.02577532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39410012
PAW double counting = 5738.33579856 -5676.92077580
entropy T*S EENTRO = 0.02475243
eigenvalues EBANDS = -560.54714251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34019989 eV
energy without entropy = -90.36495233 energy(sigma->0) = -90.34845070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1575275E-02 (-0.3770698E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0547133 magnetization
Broyden mixing:
rms(total) = 0.23750E-02 rms(broyden)= 0.23599E-02
rms(prec ) = 0.49003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7000
5.6026 2.6955 2.3531 1.4762 1.0836 1.0836 1.0666 1.0666 0.7024 0.7024
0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2819.14931785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38774208
PAW double counting = 5737.25324702 -5675.83684641
entropy T*S EENTRO = 0.02488930
eigenvalues EBANDS = -560.42033194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34177517 eV
energy without entropy = -90.36666447 energy(sigma->0) = -90.35007160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1701438E-02 (-0.4705323E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0552551 magnetization
Broyden mixing:
rms(total) = 0.30791E-02 rms(broyden)= 0.30769E-02
rms(prec ) = 0.43112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
6.0322 2.9135 2.3101 2.0335 1.0737 1.0737 0.9537 0.9537 0.7014 0.7014
0.9162 0.8196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2819.20947368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38068206
PAW double counting = 5736.64245270 -5675.22632305
entropy T*S EENTRO = 0.02482668
eigenvalues EBANDS = -560.35448393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34347661 eV
energy without entropy = -90.36830328 energy(sigma->0) = -90.35175217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6114294E-03 (-0.5328953E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0553828 magnetization
Broyden mixing:
rms(total) = 0.24825E-02 rms(broyden)= 0.24822E-02
rms(prec ) = 0.34215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
6.6179 3.2032 2.4252 1.9986 1.0739 1.0739 1.2116 1.2116 1.1054 0.7026
0.7026 0.9037 0.8329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2819.18307416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37669385
PAW double counting = 5736.60802231 -5675.19134124
entropy T*S EENTRO = 0.02484731
eigenvalues EBANDS = -560.37807873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34408804 eV
energy without entropy = -90.36893535 energy(sigma->0) = -90.35237047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3184973E-03 (-0.1826106E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0548375 magnetization
Broyden mixing:
rms(total) = 0.14537E-02 rms(broyden)= 0.14510E-02
rms(prec ) = 0.19232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7970
6.8963 3.5065 2.5131 2.2100 1.4851 1.0427 1.0427 1.1267 1.1267 0.9843
0.9843 0.8339 0.7027 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2819.23264475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37939899
PAW double counting = 5738.82737693 -5677.41114035
entropy T*S EENTRO = 0.02484310
eigenvalues EBANDS = -560.33108308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34440653 eV
energy without entropy = -90.36924963 energy(sigma->0) = -90.35268757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.1534475E-03 (-0.3404451E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0547976 magnetization
Broyden mixing:
rms(total) = 0.81118E-03 rms(broyden)= 0.80988E-03
rms(prec ) = 0.10363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8591
7.4360 4.1033 2.6242 2.3892 1.6302 1.0836 1.0836 1.1574 1.1574 0.7031
0.7031 1.0163 1.0163 0.9471 0.8359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2819.22688966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37943008
PAW double counting = 5738.26126344 -5676.84479659
entropy T*S EENTRO = 0.02482377
eigenvalues EBANDS = -560.33723365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34455998 eV
energy without entropy = -90.36938375 energy(sigma->0) = -90.35283457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5726397E-04 (-0.1308378E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0548010 magnetization
Broyden mixing:
rms(total) = 0.62246E-03 rms(broyden)= 0.62197E-03
rms(prec ) = 0.85413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8398
7.5407 4.3118 2.6388 2.3824 1.7037 1.1174 1.1174 1.1724 1.1724 0.7025
0.7025 1.0563 1.0563 1.0929 0.8345 0.8345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2819.22816654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37958489
PAW double counting = 5738.01585167 -5676.59941370
entropy T*S EENTRO = 0.02481614
eigenvalues EBANDS = -560.33613233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34461724 eV
energy without entropy = -90.36943338 energy(sigma->0) = -90.35288929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.2192729E-04 (-0.4350210E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0548270 magnetization
Broyden mixing:
rms(total) = 0.20559E-03 rms(broyden)= 0.20475E-03
rms(prec ) = 0.27811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8736
7.7390 4.6591 2.7823 2.5398 1.9191 1.6055 1.0935 1.0935 1.1566 1.1566
1.0689 1.0689 0.7028 0.7028 0.9438 0.8098 0.8098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2819.22557054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37953146
PAW double counting = 5737.68580422 -5676.26944053
entropy T*S EENTRO = 0.02482529
eigenvalues EBANDS = -560.33863170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34463917 eV
energy without entropy = -90.36946446 energy(sigma->0) = -90.35291427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1147722E-04 (-0.4299784E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0548811 magnetization
Broyden mixing:
rms(total) = 0.17716E-03 rms(broyden)= 0.17679E-03
rms(prec ) = 0.22850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8346
7.7468 4.7699 2.8919 2.5281 2.0760 1.1301 1.1301 1.1647 1.1647 1.3214
1.1427 1.1427 0.7028 0.7028 0.8982 0.8499 0.8303 0.8303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2819.21742897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37915666
PAW double counting = 5737.28460246 -5675.86823465
entropy T*S EENTRO = 0.02482626
eigenvalues EBANDS = -560.34641503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34465065 eV
energy without entropy = -90.36947691 energy(sigma->0) = -90.35292607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1444572E-05 (-0.9819355E-07)
number of electron 49.9999984 magnetization
augmentation part 2.0548811 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.76369143
-Hartree energ DENC = -2819.21913841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37925913
PAW double counting = 5737.33972040 -5675.92334973
entropy T*S EENTRO = 0.02482761
eigenvalues EBANDS = -560.34481371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34465209 eV
energy without entropy = -90.36947971 energy(sigma->0) = -90.35292797
--------------------------------------------------------------------------------------------------------
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 -79.6248 2 -79.6813 3 -79.6116 4 -79.5654 5 -93.0716
6 -93.0883 7 -92.9477 8 -92.7276 9 -39.5333 10 -39.5217
11 -39.6325 12 -39.6117 13 -39.3835 14 -39.5074 15 -39.7031
16 -39.6494 17 -39.6624 18 -43.9600
E-fermi : -5.6796 XC(G=0): -2.6824 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1578 2.00000
2 -23.9618 2.00000
3 -23.6083 2.00000
4 -23.2915 2.00000
5 -14.1403 2.00000
6 -13.4660 2.00000
7 -12.4970 2.00000
8 -11.5165 2.00000
9 -10.4582 2.00000
10 -9.8131 2.00000
11 -9.4926 2.00000
12 -9.2355 2.00000
13 -8.8184 2.00000
14 -8.5827 2.00000
15 -8.4519 2.00000
16 -8.0528 2.00000
17 -7.8396 2.00000
18 -7.4545 2.00000
19 -7.1791 2.00000
20 -6.9880 2.00000
21 -6.7772 2.00000
22 -6.4625 2.00000
23 -6.2075 2.00122
24 -5.8783 2.04889
25 -5.8286 1.94917
26 -0.1130 0.00000
27 0.0997 0.00000
28 0.4613 0.00000
29 0.6533 0.00000
30 0.9607 0.00000
31 1.2170 0.00000
32 1.3953 0.00000
33 1.4941 0.00000
34 1.5866 0.00000
35 1.6681 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1582 2.00000
2 -23.9625 2.00000
3 -23.6087 2.00000
4 -23.2920 2.00000
5 -14.1405 2.00000
6 -13.4665 2.00000
7 -12.4970 2.00000
8 -11.5175 2.00000
9 -10.4569 2.00000
10 -9.8139 2.00000
11 -9.4919 2.00000
12 -9.2393 2.00000
13 -8.8187 2.00000
14 -8.5838 2.00000
15 -8.4488 2.00000
16 -8.0545 2.00000
17 -7.8405 2.00000
18 -7.4533 2.00000
19 -7.1799 2.00000
20 -6.9876 2.00000
21 -6.7814 2.00000
22 -6.4653 2.00000
23 -6.2072 2.00122
24 -5.8787 2.04929
25 -5.8315 1.95802
26 0.0739 0.00000
27 0.1712 0.00000
28 0.4165 0.00000
29 0.5805 0.00000
30 0.9539 0.00000
31 1.0404 0.00000
32 1.3693 0.00000
33 1.4864 0.00000
34 1.5352 0.00000
35 1.5813 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1582 2.00000
2 -23.9623 2.00000
3 -23.6087 2.00000
4 -23.2921 2.00000
5 -14.1401 2.00000
6 -13.4664 2.00000
7 -12.4984 2.00000
8 -11.5170 2.00000
9 -10.4541 2.00000
10 -9.8151 2.00000
11 -9.4989 2.00000
12 -9.2353 2.00000
13 -8.8166 2.00000
14 -8.5834 2.00000
15 -8.4485 2.00000
16 -8.0564 2.00000
17 -7.8412 2.00000
18 -7.4548 2.00000
19 -7.1809 2.00000
20 -6.9859 2.00000
21 -6.7786 2.00000
22 -6.4647 2.00000
23 -6.2097 2.00115
24 -5.8789 2.04957
25 -5.8258 1.94042
26 -0.0470 0.00000
27 0.2029 0.00000
28 0.5304 0.00000
29 0.6480 0.00000
30 0.7898 0.00000
31 0.9811 0.00000
32 1.2263 0.00000
33 1.4950 0.00000
34 1.5995 0.00000
35 1.8095 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1584 2.00000
2 -23.9624 2.00000
3 -23.6088 2.00000
4 -23.2919 2.00000
5 -14.1406 2.00000
6 -13.4662 2.00000
7 -12.4974 2.00000
8 -11.5170 2.00000
9 -10.4583 2.00000
10 -9.8138 2.00000
11 -9.4929 2.00000
12 -9.2361 2.00000
13 -8.8187 2.00000
14 -8.5834 2.00000
15 -8.4523 2.00000
16 -8.0536 2.00000
17 -7.8403 2.00000
18 -7.4552 2.00000
19 -7.1795 2.00000
20 -6.9885 2.00000
21 -6.7780 2.00000
22 -6.4631 2.00000
23 -6.2086 2.00118
24 -5.8785 2.04906
25 -5.8297 1.95268
26 -0.0730 0.00000
27 0.1285 0.00000
28 0.6010 0.00000
29 0.6620 0.00000
30 0.7171 0.00000
31 1.1785 0.00000
32 1.3623 0.00000
33 1.4499 0.00000
34 1.6363 0.00000
35 1.7237 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1582 2.00000
2 -23.9625 2.00000
3 -23.6086 2.00000
4 -23.2921 2.00000
5 -14.1401 2.00000
6 -13.4667 2.00000
7 -12.4980 2.00000
8 -11.5176 2.00000
9 -10.4526 2.00000
10 -9.8154 2.00000
11 -9.4978 2.00000
12 -9.2387 2.00000
13 -8.8164 2.00000
14 -8.5839 2.00000
15 -8.4449 2.00000
16 -8.0578 2.00000
17 -7.8413 2.00000
18 -7.4529 2.00000
19 -7.1812 2.00000
20 -6.9847 2.00000
21 -6.7819 2.00000
22 -6.4666 2.00000
23 -6.2088 2.00118
24 -5.8785 2.04908
25 -5.8282 1.94789
26 0.1525 0.00000
27 0.2391 0.00000
28 0.4980 0.00000
29 0.6022 0.00000
30 0.8311 0.00000
31 0.9626 0.00000
32 1.2460 0.00000
33 1.3202 0.00000
34 1.4850 0.00000
35 1.6264 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1582 2.00000
2 -23.9624 2.00000
3 -23.6088 2.00000
4 -23.2920 2.00000
5 -14.1401 2.00000
6 -13.4663 2.00000
7 -12.4985 2.00000
8 -11.5171 2.00000
9 -10.4539 2.00000
10 -9.8153 2.00000
11 -9.4988 2.00000
12 -9.2353 2.00000
13 -8.8163 2.00000
14 -8.5836 2.00000
15 -8.4484 2.00000
16 -8.0565 2.00000
17 -7.8413 2.00000
18 -7.4546 2.00000
19 -7.1804 2.00000
20 -6.9857 2.00000
21 -6.7787 2.00000
22 -6.4645 2.00000
23 -6.2102 2.00114
24 -5.8785 2.04912
25 -5.8264 1.94249
26 -0.0342 0.00000
27 0.2677 0.00000
28 0.5281 0.00000
29 0.6666 0.00000
30 0.8454 0.00000
31 0.9493 0.00000
32 1.2896 0.00000
33 1.3786 0.00000
34 1.5208 0.00000
35 1.6182 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1581 2.00000
2 -23.9624 2.00000
3 -23.6089 2.00000
4 -23.2920 2.00000
5 -14.1405 2.00000
6 -13.4665 2.00000
7 -12.4969 2.00000
8 -11.5175 2.00000
9 -10.4568 2.00000
10 -9.8142 2.00000
11 -9.4918 2.00000
12 -9.2394 2.00000
13 -8.8184 2.00000
14 -8.5840 2.00000
15 -8.4488 2.00000
16 -8.0547 2.00000
17 -7.8404 2.00000
18 -7.4532 2.00000
19 -7.1795 2.00000
20 -6.9874 2.00000
21 -6.7813 2.00000
22 -6.4650 2.00000
23 -6.2078 2.00121
24 -5.8775 2.04798
25 -5.8324 1.96044
26 0.0684 0.00000
27 0.1982 0.00000
28 0.5507 0.00000
29 0.6752 0.00000
30 0.8760 0.00000
31 0.9810 0.00000
32 1.2472 0.00000
33 1.3366 0.00000
34 1.5632 0.00000
35 1.6471 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1578 2.00000
2 -23.9619 2.00000
3 -23.6083 2.00000
4 -23.2917 2.00000
5 -14.1399 2.00000
6 -13.4664 2.00000
7 -12.4977 2.00000
8 -11.5171 2.00000
9 -10.4522 2.00000
10 -9.8153 2.00000
11 -9.4975 2.00000
12 -9.2385 2.00000
13 -8.8158 2.00000
14 -8.5838 2.00000
15 -8.4444 2.00000
16 -8.0575 2.00000
17 -7.8411 2.00000
18 -7.4521 2.00000
19 -7.1801 2.00000
20 -6.9839 2.00000
21 -6.7814 2.00000
22 -6.4660 2.00000
23 -6.2088 2.00118
24 -5.8769 2.04736
25 -5.8285 1.94907
26 0.1353 0.00000
27 0.2879 0.00000
28 0.5605 0.00000
29 0.6055 0.00000
30 0.9234 0.00000
31 1.0626 0.00000
32 1.0823 0.00000
33 1.3089 0.00000
34 1.4381 0.00000
35 1.6860 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
13.672 -16.752 -0.028 -0.017 0.004 0.035 0.022 -0.005
-16.752 20.555 0.036 0.022 -0.005 -0.045 -0.028 0.007
-0.028 0.036 -10.235 0.018 -0.052 12.641 -0.023 0.069
-0.017 0.022 0.018 -10.228 0.056 -0.023 12.630 -0.075
0.004 -0.005 -0.052 0.056 -10.337 0.069 -0.075 12.776
0.035 -0.045 12.641 -0.023 0.069 -15.530 0.031 -0.093
0.022 -0.028 -0.023 12.630 -0.075 0.031 -15.516 0.101
-0.005 0.007 0.069 -0.075 12.776 -0.093 0.101 -15.712
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.098 0.060 -0.016 0.039 0.024 -0.007
0.582 0.140 0.091 0.057 -0.014 0.017 0.011 -0.003
0.098 0.091 2.278 -0.039 0.110 0.284 -0.024 0.072
0.060 0.057 -0.039 2.280 -0.109 -0.024 0.277 -0.076
-0.016 -0.014 0.110 -0.109 2.486 0.072 -0.076 0.423
0.039 0.017 0.284 -0.024 0.072 0.040 -0.007 0.020
0.024 0.011 -0.024 0.277 -0.076 -0.007 0.039 -0.021
-0.007 -0.003 0.072 -0.076 0.423 0.020 -0.021 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 413.45024 924.31913 -491.00770 -79.06943 -121.30815 -453.69323
Hartree 1145.52113 1319.57404 354.13214 -45.97305 -83.33792 -328.57309
E(xc) -204.35295 -203.26264 -204.46744 -0.11352 -0.09213 -0.24116
Local -2150.53287 -2781.72025 -458.79752 117.45446 200.44000 773.22634
n-local 15.59339 15.45030 16.45699 -0.43638 -0.10204 0.21776
augment 8.21243 5.83735 8.16445 0.48241 0.19318 0.27222
Kinetic 761.44764 709.33436 764.12021 7.80850 4.17550 8.68376
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1279261 -2.9346511 -3.8658065 0.1529858 -0.0315669 -0.1074037
in kB -5.0114923 -4.7018315 -6.1937075 0.2451104 -0.0505758 -0.1720798
external PRESSURE = -5.3023438 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
-----------------------------------------------------------------------------------------------
-.442E+02 0.154E+03 0.606E+02 0.460E+02 -.166E+03 -.678E+02 -.165E+01 0.116E+02 0.714E+01 0.366E-03 -.127E-02 -.431E-03
-.448E+02 -.719E+02 0.359E+02 0.317E+02 0.719E+02 -.300E+02 0.130E+02 0.591E-02 -.592E+01 0.759E-03 -.489E-03 -.263E-03
0.567E+02 0.746E+02 -.149E+03 -.562E+02 -.813E+02 0.163E+03 -.515E+00 0.661E+01 -.142E+02 0.312E-03 -.901E-03 0.700E-04
0.102E+03 -.909E+02 0.105E+03 -.993E+02 0.643E+02 -.131E+03 -.224E+01 0.266E+02 0.261E+02 0.214E-03 -.438E-03 0.198E-03
0.801E+02 0.151E+03 0.561E+01 -.818E+02 -.155E+03 -.593E+01 0.163E+01 0.316E+01 0.288E+00 0.981E-03 -.424E-03 -.522E-03
-.151E+03 0.701E+02 0.441E+02 0.155E+03 -.716E+02 -.445E+02 -.371E+01 0.133E+01 0.493E+00 -.233E-03 -.194E-02 0.212E-03
0.454E+02 -.791E+02 -.151E+03 -.461E+02 0.811E+02 0.154E+03 0.505E+00 -.207E+01 -.273E+01 0.195E-03 -.509E-03 0.377E-03
-.434E+02 -.140E+03 0.498E+02 0.443E+02 0.144E+03 -.504E+02 -.844E+00 -.339E+01 0.505E+00 0.242E-03 0.121E-02 -.300E-03
0.206E+01 0.441E+02 -.268E+02 -.172E+01 -.466E+02 0.286E+02 -.341E+00 0.252E+01 -.185E+01 0.812E-04 0.970E-06 -.696E-04
0.358E+02 0.230E+02 0.326E+02 -.378E+02 -.234E+02 -.346E+02 0.206E+01 0.497E+00 0.224E+01 0.142E-03 -.539E-04 0.921E-05
-.254E+02 0.206E+02 0.429E+02 0.264E+02 -.216E+02 -.458E+02 -.101E+01 0.105E+01 0.283E+01 -.287E-04 -.155E-03 0.715E-04
-.407E+02 0.138E+02 -.268E+02 0.430E+02 -.143E+02 0.291E+02 -.217E+01 0.490E+00 -.227E+01 -.485E-04 -.133E-03 -.528E-04
0.364E+02 -.442E+01 -.370E+02 -.389E+02 0.427E+01 0.387E+02 0.252E+01 0.196E+00 -.183E+01 -.723E-04 -.693E-04 0.641E-04
-.221E+02 -.283E+02 -.370E+02 0.245E+02 0.299E+02 0.384E+02 -.232E+01 -.150E+01 -.148E+01 0.895E-04 0.411E-04 0.570E-04
0.157E+02 -.338E+02 -.352E+01 -.181E+02 0.355E+02 0.462E+01 0.239E+01 -.170E+01 -.108E+01 0.763E-04 0.157E-03 -.358E-04
-.762E+01 -.170E+02 0.412E+02 0.784E+01 0.174E+02 -.442E+02 -.220E+00 -.404E+00 0.304E+01 0.171E-04 0.113E-03 0.118E-04
-.329E+02 -.240E+02 -.106E+02 0.356E+02 0.250E+02 0.120E+02 -.262E+01 -.967E+00 -.137E+01 -.638E-04 0.664E-04 -.497E-04
0.324E+02 -.984E+02 0.135E+02 -.344E+02 0.106E+03 -.143E+02 0.197E+01 -.800E+01 0.810E+00 -.775E-04 0.484E-03 -.160E-04
-----------------------------------------------------------------------------------------------
-.646E+01 -.360E+02 -.107E+02 -.355E-13 -.853E-13 0.320E-13 0.645E+01 0.360E+02 0.107E+02 0.295E-02 -.432E-02 -.670E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70216 2.60464 4.90996 0.072762 0.045297 -0.014236
5.65330 5.04778 4.43947 0.009779 -0.041608 -0.010936
2.81207 3.54904 6.64786 0.046130 -0.072240 -0.159209
1.94751 5.74753 5.47075 0.032525 0.014893 0.075247
3.27320 2.32700 5.65754 -0.130787 -0.119981 -0.035458
6.04141 3.46204 4.51459 -0.195624 -0.095289 0.057497
2.31821 5.08252 6.94344 -0.169654 -0.083860 0.019476
5.90222 6.62910 4.07613 0.050337 0.076831 -0.106153
3.43266 1.12560 6.52870 -0.005182 0.042156 -0.065368
2.25909 2.08468 4.57465 0.087118 0.099266 0.219139
6.51793 2.97780 3.19206 -0.002414 0.027932 -0.034896
7.06083 3.24035 5.57179 0.082846 0.045210 0.041906
1.10992 5.00041 7.82128 0.072248 0.046617 -0.059448
3.41765 5.80958 7.64190 0.001449 0.048697 -0.065688
4.76396 7.43623 4.59063 -0.069232 -0.007198 0.027235
6.01087 6.82054 2.59566 -0.001575 -0.037569 0.060047
7.15798 7.09180 4.72711 0.087764 0.053963 0.016932
1.71988 6.68855 5.40707 0.031511 -0.043118 0.033913
-----------------------------------------------------------------------------------
total drift: -0.001726 -0.007959 -0.012621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3446520937 eV
energy without entropy= -90.3694797080 energy(sigma->0) = -90.35292797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.984 0.004 4.221
2 1.231 2.984 0.004 4.220
3 1.233 2.982 0.004 4.219
4 1.243 2.947 0.010 4.201
5 0.668 0.950 0.310 1.928
6 0.669 0.959 0.313 1.941
7 0.672 0.957 0.300 1.929
8 0.686 0.981 0.207 1.874
9 0.152 0.001 0.000 0.153
10 0.150 0.001 0.000 0.151
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.152 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 159.203
User time (sec): 158.251
System time (sec): 0.952
Elapsed time (sec): 159.506
Maximum memory used (kb): 892992.
Average memory used (kb): N/A
Minor page faults: 166881
Major page faults: 0
Voluntary context switches: 5249