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 2024.08.22 19:20:42
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 08Apr2002
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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.355 0.474 0.475- 2 1.63 3 1.67 5 1.88 7 1.89
2 0.419 0.521 0.524- 1 1.63
3 0.340 0.370 0.506- 6 1.41 1 1.67
4 0.534 0.493 0.494- 20 0.88 8 0.99 9 1.07
5 0.279 0.543 0.502- 11 1.09 12 1.10 13 1.10 1 1.88
6 0.369 0.323 0.578- 14 1.10 16 1.10 15 1.10 3 1.41
7 0.369 0.467 0.350- 18 1.10 19 1.10 17 1.10 1 1.89
8 0.551 0.437 0.522- 4 0.99
9 0.543 0.489 0.424- 4 1.07
10 0.701 0.530 0.458-
11 0.235 0.513 0.472- 5 1.09
12 0.273 0.547 0.574- 5 1.10
13 0.286 0.611 0.475- 5 1.10
14 0.376 0.254 0.559- 6 1.10
15 0.417 0.353 0.599- 6 1.10
16 0.335 0.325 0.636- 6 1.10
17 0.375 0.534 0.322- 7 1.10
18 0.413 0.428 0.336- 7 1.10
19 0.325 0.435 0.319- 7 1.10
20 0.522 0.548 0.507- 4 0.88
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.355454760 0.474201140 0.474970700
0.418858890 0.520935320 0.524300090
0.339870810 0.369506480 0.505593210
0.534157510 0.492809940 0.494389990
0.279162150 0.542888530 0.501752080
0.368768670 0.323492500 0.578331550
0.368609150 0.467100910 0.350362490
0.550832480 0.437101940 0.522040010
0.542521990 0.488954370 0.424199490
0.701129550 0.530062500 0.458037560
0.234609240 0.512888700 0.472113140
0.272624380 0.546861410 0.574196250
0.286406740 0.610525000 0.475362710
0.376317370 0.253642410 0.558847690
0.416861950 0.353191120 0.598517050
0.334673580 0.324552350 0.635903040
0.374768720 0.534237620 0.322341460
0.413322550 0.427536460 0.335810170
0.325233140 0.434690400 0.319469310
0.521836530 0.547538610 0.506601170
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
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.35545476 0.47420114 0.47497070
0.41885889 0.52093532 0.52430009
0.33987081 0.36950648 0.50559321
0.53415751 0.49280994 0.49438999
0.27916215 0.54288853 0.50175208
0.36876867 0.32349250 0.57833155
0.36860915 0.46710091 0.35036249
0.55083248 0.43710194 0.52204001
0.54252199 0.48895437 0.42419949
0.70112955 0.53006250 0.45803756
0.23460924 0.51288870 0.47211314
0.27262438 0.54686141 0.57419625
0.28640674 0.61052500 0.47536271
0.37631737 0.25364241 0.55884769
0.41686195 0.35319112 0.59851705
0.33467358 0.32455235 0.63590304
0.37476872 0.53423762 0.32234146
0.41332255 0.42753646 0.33581017
0.32523314 0.43469040 0.31946931
0.52183653 0.54753861 0.50660117
position of ions in cartesian coordinates (Angst):
7.10909520 7.11301710 7.12456050
8.37717780 7.81402980 7.86450135
6.79741620 5.54259720 7.58389815
10.68315020 7.39214910 7.41584985
5.58324300 8.14332795 7.52628120
7.37537340 4.85238750 8.67497325
7.37218300 7.00651365 5.25543735
11.01664960 6.55652910 7.83060015
10.85043980 7.33431555 6.36299235
14.02259100 7.95093750 6.87056340
4.69218480 7.69333050 7.08169710
5.45248760 8.20292115 8.61294375
5.72813480 9.15787500 7.13044065
7.52634740 3.80463615 8.38271535
8.33723900 5.29786680 8.97775575
6.69347160 4.86828525 9.53854560
7.49537440 8.01356430 4.83512190
8.26645100 6.41304690 5.03715255
6.50466280 6.52035600 4.79203965
10.43673060 8.21307915 7.59901755
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 349494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1812. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1489
Maximum index for augmentation-charges 2260 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3779280E+03 (-0.9233038E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3680.03899551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.23541311
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05595141
eigenvalues EBANDS = -253.92899912
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.92804349 eV
energy without entropy = 377.98399490 energy(sigma->0) = 377.94669396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2937287E+03 (-0.2790673E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3680.03899551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.23541311
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04682858
eigenvalues EBANDS = -547.66681474
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84.19935071 eV
energy without entropy = 84.24617928 energy(sigma->0) = 84.21496023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1689890E+03 (-0.1667798E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3680.03899551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.23541311
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641873
eigenvalues EBANDS = -716.64626666
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.78969137 eV
energy without entropy = -84.73327264 energy(sigma->0) = -84.77088513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2668247E+02 (-0.2661467E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3680.03899551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.23541311
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.32873732
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.47216226 eV
energy without entropy = -111.41574330 energy(sigma->0) = -111.45335594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7021779E+00 (-0.7010913E+00)
number of electron 44.9999977 magnetization
augmentation part 2.1724970 magnetization
Broyden mixing:
rms(total) = 0.21426E+01 rms(broyden)= 0.21414E+01
rms(prec ) = 0.23880E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3680.03899551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.23541311
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -744.03091526
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.17434020 eV
energy without entropy = -112.11792124 energy(sigma->0) = -112.15553388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1166629E+02 (-0.8394433E+01)
number of electron 44.9999977 magnetization
augmentation part 1.5776084 magnetization
Broyden mixing:
rms(total) = 0.14923E+01 rms(broyden)= 0.14905E+01
rms(prec ) = 0.16454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
0.7144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3803.27365479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.42571495
PAW double counting = 2130.01631478 -2119.65848961
entropy T*S EENTRO = -0.03120241
eigenvalues EBANDS = -614.10040048
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50804720 eV
energy without entropy = -100.47684479 energy(sigma->0) = -100.49764639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1769934E+01 (-0.4339070E+01)
number of electron 44.9999976 magnetization
augmentation part 1.8562890 magnetization
Broyden mixing:
rms(total) = 0.89379E+00 rms(broyden)= 0.89213E+00
rms(prec ) = 0.98254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
1.3329 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3800.34959342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.23113749
PAW double counting = 2576.50871709 -2565.98680051
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -616.19882528
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.73811322 eV
energy without entropy = -98.68169427 energy(sigma->0) = -98.71930691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1548583E+01 (-0.7396871E+00)
number of electron 44.9999973 magnetization
augmentation part 1.7149223 magnetization
Broyden mixing:
rms(total) = 0.46839E+00 rms(broyden)= 0.46721E+00
rms(prec ) = 0.50703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9578
1.5955 0.7608 0.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3836.88755334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.37366935
PAW double counting = 3201.93397930 -3191.61727131
entropy T*S EENTRO = -0.05617637
eigenvalues EBANDS = -580.04984798
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.18952999 eV
energy without entropy = -97.13335361 energy(sigma->0) = -97.17080453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.3307609E+00 (-0.2095700E+00)
number of electron 44.9999975 magnetization
augmentation part 1.6759450 magnetization
Broyden mixing:
rms(total) = 0.33953E+00 rms(broyden)= 0.33916E+00
rms(prec ) = 0.38875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0542
1.5881 1.5881 0.5204 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3853.24989580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.23401746
PAW double counting = 3534.59527674 -3524.25606594
entropy T*S EENTRO = -0.06083589
eigenvalues EBANDS = -564.23493603
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.85876910 eV
energy without entropy = -96.79793321 energy(sigma->0) = -96.83849047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.6558835E-01 (-0.4485571E+00)
number of electron 44.9999972 magnetization
augmentation part 1.7344761 magnetization
Broyden mixing:
rms(total) = 0.22132E+00 rms(broyden)= 0.22092E+00
rms(prec ) = 0.26427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
2.2090 1.2803 0.7541 0.4550 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3853.09220516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.45772944
PAW double counting = 3640.48842730 -3630.06852440
entropy T*S EENTRO = -0.05641874
eigenvalues EBANDS = -564.76703624
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.92435745 eV
energy without entropy = -96.86793870 energy(sigma->0) = -96.90555120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1444348E+00 (-0.1866560E-01)
number of electron 44.9999971 magnetization
augmentation part 1.7245633 magnetization
Broyden mixing:
rms(total) = 0.17091E+00 rms(broyden)= 0.17086E+00
rms(prec ) = 0.20523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.1490 1.5448 0.9914 0.9914 0.4820 0.4820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3864.48504210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.00794557
PAW double counting = 3802.88882386 -3792.48182876
entropy T*S EENTRO = -0.05604597
eigenvalues EBANDS = -553.76744564
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77992267 eV
energy without entropy = -96.72387671 energy(sigma->0) = -96.76124069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.9996116E-01 (-0.5960950E-01)
number of electron 44.9999974 magnetization
augmentation part 1.7093695 magnetization
Broyden mixing:
rms(total) = 0.58638E-01 rms(broyden)= 0.58361E-01
rms(prec ) = 0.70124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
2.2154 1.5350 0.9060 0.9060 0.7932 0.4792 0.4792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3872.19945265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18539111
PAW double counting = 3803.57882801 -3793.18644987
entropy T*S EENTRO = -0.04291776
eigenvalues EBANDS = -546.12903074
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67996152 eV
energy without entropy = -96.63704376 energy(sigma->0) = -96.66565560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2674313E-02 (-0.8144107E-02)
number of electron 44.9999973 magnetization
augmentation part 1.7171626 magnetization
Broyden mixing:
rms(total) = 0.68281E-01 rms(broyden)= 0.68228E-01
rms(prec ) = 0.91930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
2.2452 1.6170 1.0591 1.0591 0.7396 0.7396 0.4815 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3872.63992867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18564855
PAW double counting = 3806.22102026 -3795.81368383
entropy T*S EENTRO = -0.03210880
eigenvalues EBANDS = -545.71725371
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68263583 eV
energy without entropy = -96.65052703 energy(sigma->0) = -96.67193290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8237815E-02 (-0.2424769E-01)
number of electron 44.9999975 magnetization
augmentation part 1.6807258 magnetization
Broyden mixing:
rms(total) = 0.15964E+00 rms(broyden)= 0.15925E+00
rms(prec ) = 0.20115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
2.1814 1.7130 0.9811 0.9811 1.0909 0.6188 0.6188 0.4688 0.4688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3875.74681405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.23328832
PAW double counting = 3809.19778592 -3798.78245083
entropy T*S EENTRO = -0.05276863
eigenvalues EBANDS = -542.65358473
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69087365 eV
energy without entropy = -96.63810501 energy(sigma->0) = -96.67328410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.8645945E-02 (-0.3461638E-01)
number of electron 44.9999973 magnetization
augmentation part 1.7210698 magnetization
Broyden mixing:
rms(total) = 0.81087E-01 rms(broyden)= 0.80491E-01
rms(prec ) = 0.10495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.5168 2.5168 1.1690 1.1690 0.9132 0.9132 0.7261 0.4497 0.4497 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3875.97251260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.24925494
PAW double counting = 3802.61655835 -3792.19343107
entropy T*S EENTRO = -0.03131364
eigenvalues EBANDS = -542.46445404
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68222770 eV
energy without entropy = -96.65091406 energy(sigma->0) = -96.67178982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7756800E-02 (-0.1962727E-01)
number of electron 44.9999974 magnetization
augmentation part 1.6852042 magnetization
Broyden mixing:
rms(total) = 0.12368E+00 rms(broyden)= 0.12338E+00
rms(prec ) = 0.15703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
2.5957 2.5957 1.2926 0.9676 0.9676 0.9116 0.9116 0.8525 0.4707 0.4707
0.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3880.86060791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.32798798
PAW double counting = 3796.99337039 -3786.56390983
entropy T*S EENTRO = -0.05303416
eigenvalues EBANDS = -537.64746134
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68998450 eV
energy without entropy = -96.63695034 energy(sigma->0) = -96.67230645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.7806877E-02 (-0.6777218E-02)
number of electron 44.9999973 magnetization
augmentation part 1.7053712 magnetization
Broyden mixing:
rms(total) = 0.11049E-01 rms(broyden)= 0.10108E-01
rms(prec ) = 0.15011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
3.0675 2.6403 1.3790 1.3790 1.0066 1.0066 0.7838 0.7838 0.7273 0.4706
0.4706 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3881.41355948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.34009699
PAW double counting = 3795.27513824 -3784.84378734
entropy T*S EENTRO = -0.04342034
eigenvalues EBANDS = -537.11031606
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68217762 eV
energy without entropy = -96.63875728 energy(sigma->0) = -96.66770418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 70
total energy-change (2. order) :-0.6735221E-02 (-0.1542164E-03)
number of electron 44.9999973 magnetization
augmentation part 1.7060880 magnetization
Broyden mixing:
rms(total) = 0.72033E-02 rms(broyden)= 0.70894E-02
rms(prec ) = 0.99778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
3.8711 2.5101 1.5224 1.5224 1.0774 1.0774 0.8603 0.8603 0.8048 0.8048
0.4705 0.4705 0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3882.89357815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.35338606
PAW double counting = 3789.49328945 -3779.06141806
entropy T*S EENTRO = -0.04250634
eigenvalues EBANDS = -535.65175616
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68891284 eV
energy without entropy = -96.64640651 energy(sigma->0) = -96.67474407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5066715E-02 (-0.4531166E-03)
number of electron 44.9999974 magnetization
augmentation part 1.7001403 magnetization
Broyden mixing:
rms(total) = 0.27506E-01 rms(broyden)= 0.27479E-01
rms(prec ) = 0.35307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
4.3986 2.4155 1.5966 1.5966 1.2796 1.0208 1.0208 0.9916 0.8291 0.8291
0.7969 0.4704 0.4704 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3884.33076144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.37181851
PAW double counting = 3787.16957527 -3776.73999928
entropy T*S EENTRO = -0.04575605
eigenvalues EBANDS = -534.23252693
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69397956 eV
energy without entropy = -96.64822351 energy(sigma->0) = -96.67872754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2878574E-02 (-0.6461617E-03)
number of electron 44.9999973 magnetization
augmentation part 1.7067566 magnetization
Broyden mixing:
rms(total) = 0.77354E-02 rms(broyden)= 0.75839E-02
rms(prec ) = 0.96056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
5.5224 2.9740 2.2844 1.3024 1.3024 1.0874 1.0874 0.9136 0.9136 0.8468
0.8468 0.7961 0.4705 0.4705 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3884.60441052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36985449
PAW double counting = 3787.42475599 -3776.99493343
entropy T*S EENTRO = -0.04220306
eigenvalues EBANDS = -533.96359196
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69685813 eV
energy without entropy = -96.65465507 energy(sigma->0) = -96.68279045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3315673E-02 (-0.4153814E-04)
number of electron 44.9999973 magnetization
augmentation part 1.7068233 magnetization
Broyden mixing:
rms(total) = 0.95424E-02 rms(broyden)= 0.95302E-02
rms(prec ) = 0.12064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
6.0302 2.8470 2.3354 1.2249 1.2249 1.3041 1.3041 0.9655 0.9655 0.8248
0.8248 0.7494 0.7494 0.4704 0.4704 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3884.97367439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36909332
PAW double counting = 3787.06077326 -3776.63218425
entropy T*S EENTRO = -0.04158420
eigenvalues EBANDS = -533.59626790
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70017381 eV
energy without entropy = -96.65858961 energy(sigma->0) = -96.68631241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1077637E-02 (-0.2120077E-04)
number of electron 44.9999973 magnetization
augmentation part 1.7059993 magnetization
Broyden mixing:
rms(total) = 0.44455E-02 rms(broyden)= 0.44423E-02
rms(prec ) = 0.56519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
7.1124 3.5808 2.3206 2.3206 1.2078 1.2078 1.0028 1.0028 1.1139 1.1139
0.8478 0.8478 0.8074 0.8074 0.4705 0.4705 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3885.03656473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36703229
PAW double counting = 3787.45153678 -3777.02226148
entropy T*S EENTRO = -0.04221248
eigenvalues EBANDS = -533.53245218
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70125144 eV
energy without entropy = -96.65903896 energy(sigma->0) = -96.68718062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 70
total energy-change (2. order) :-0.1810882E-02 (-0.7678289E-04)
number of electron 44.9999973 magnetization
augmentation part 1.7041152 magnetization
Broyden mixing:
rms(total) = 0.73784E-02 rms(broyden)= 0.73513E-02
rms(prec ) = 0.93973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
7.3486 3.6215 2.3914 2.3914 1.2272 1.2272 0.9934 0.9934 1.2091 1.2091
0.8470 0.8470 0.8342 0.8342 0.8104 0.4705 0.4705 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3885.12673172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36275689
PAW double counting = 3788.12239040 -3777.69251320
entropy T*S EENTRO = -0.04366390
eigenvalues EBANDS = -533.43897115
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70306233 eV
energy without entropy = -96.65939842 energy(sigma->0) = -96.68850769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.2980056E-03 (-0.7175294E-05)
number of electron 44.9999973 magnetization
augmentation part 1.7046737 magnetization
Broyden mixing:
rms(total) = 0.39209E-02 rms(broyden)= 0.39205E-02
rms(prec ) = 0.50144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
8.0133 4.5632 2.5881 2.5881 1.8719 1.2416 1.2416 1.3691 1.0032 1.0032
0.4705 0.4705 0.8560 0.8560 0.9223 0.9223 0.8206 0.8206 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3885.10849229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36201281
PAW double counting = 3788.05629166 -3777.62640293
entropy T*S EENTRO = -0.04320549
eigenvalues EBANDS = -533.45723444
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70336033 eV
energy without entropy = -96.66015484 energy(sigma->0) = -96.68895850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.3879261E-03 (-0.2065488E-04)
number of electron 44.9999973 magnetization
augmentation part 1.7056781 magnetization
Broyden mixing:
rms(total) = 0.22510E-02 rms(broyden)= 0.22268E-02
rms(prec ) = 0.28207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6614
8.1828 4.8256 2.5385 2.5385 1.8313 1.2462 1.2462 1.0053 1.0053 1.2608
1.1279 0.4705 0.4705 0.8619 0.8619 0.9108 0.9108 0.7941 0.7941 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3885.06602264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36067427
PAW double counting = 3787.89479295 -3777.46488923
entropy T*S EENTRO = -0.04242935
eigenvalues EBANDS = -533.49954462
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70374826 eV
energy without entropy = -96.66131890 energy(sigma->0) = -96.68960514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.4659100E-04 (-0.5842424E-06)
number of electron 44.9999973 magnetization
augmentation part 1.7055356 magnetization
Broyden mixing:
rms(total) = 0.13703E-02 rms(broyden)= 0.13701E-02
rms(prec ) = 0.17274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
8.5274 4.8729 2.6848 2.6848 1.6998 1.6998 1.2802 1.2802 1.4064 1.0046
1.0046 1.0278 1.0123 1.0123 0.8539 0.8539 0.4705 0.4705 0.8052 0.8052
0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3885.07551180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36084860
PAW double counting = 3787.92382718 -3777.49395168
entropy T*S EENTRO = -0.04256150
eigenvalues EBANDS = -533.49011601
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70379485 eV
energy without entropy = -96.66123335 energy(sigma->0) = -96.68960768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.6974610E-04 (-0.2611424E-05)
number of electron 44.9999973 magnetization
augmentation part 1.7051953 magnetization
Broyden mixing:
rms(total) = 0.89577E-03 rms(broyden)= 0.88888E-03
rms(prec ) = 0.10988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6925
8.5890 5.1565 2.7381 2.7381 1.9756 1.4020 1.4020 1.2865 1.2865 1.0044
1.0044 1.1113 1.1113 0.4705 0.4705 0.8464 0.8464 0.9044 0.9044 0.8212
0.8212 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3885.08815605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36081513
PAW double counting = 3787.76804538 -3777.33830401
entropy T*S EENTRO = -0.04287063
eigenvalues EBANDS = -533.47706477
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70386459 eV
energy without entropy = -96.66099396 energy(sigma->0) = -96.68957438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.2023841E-04 (-0.1650307E-06)
number of electron 44.9999973 magnetization
augmentation part 1.7052195 magnetization
Broyden mixing:
rms(total) = 0.57534E-03 rms(broyden)= 0.57524E-03
rms(prec ) = 0.71505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
8.6888 5.3857 2.9062 2.5905 2.0328 1.5562 1.5562 1.2937 1.2937 1.2929
1.2929 1.0015 1.0015 0.4705 0.4705 0.8528 0.8528 0.9830 0.9830 0.8871
0.8109 0.8109 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3885.08808999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36090834
PAW double counting = 3787.79528192 -3777.36552694
entropy T*S EENTRO = -0.04281306
eigenvalues EBANDS = -533.47731546
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70388483 eV
energy without entropy = -96.66107177 energy(sigma->0) = -96.68961381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.1737601E-04 (-0.2583712E-06)
number of electron 44.9999973 magnetization
augmentation part 1.7053198 magnetization
Broyden mixing:
rms(total) = 0.93336E-04 rms(broyden)= 0.87974E-04
rms(prec ) = 0.11099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
8.7731 5.6917 3.3504 2.3037 2.3037 1.6350 1.2593 1.2593 1.2683 1.2683
1.3441 1.3441 1.0016 1.0016 0.3452 0.4705 0.4705 0.8514 0.8514 1.0406
0.8884 0.8884 0.8157 0.8157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3885.08450135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36086099
PAW double counting = 3787.82451021 -3777.39470993
entropy T*S EENTRO = -0.04272904
eigenvalues EBANDS = -533.48100345
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70390221 eV
energy without entropy = -96.66117317 energy(sigma->0) = -96.68965920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1140109E-04 (-0.6054053E-07)
number of electron 44.9999973 magnetization
augmentation part 1.7052787 magnetization
Broyden mixing:
rms(total) = 0.20055E-03 rms(broyden)= 0.20042E-03
rms(prec ) = 0.26147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7600
8.8612 6.0299 3.8256 2.5304 2.5304 1.7061 1.7061 1.5202 1.2114 1.2114
1.2262 1.2262 1.0025 1.0025 0.3452 0.4705 0.4705 0.8524 0.8524 0.9936
0.9936 0.9051 0.9051 0.8112 0.8112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3885.08619585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36088488
PAW double counting = 3787.82063691 -3777.39083725
entropy T*S EENTRO = -0.04276356
eigenvalues EBANDS = -533.47930910
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70391361 eV
energy without entropy = -96.66115005 energy(sigma->0) = -96.68965909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.7330489E-05 (-0.3356862E-07)
number of electron 44.9999973 magnetization
augmentation part 1.7052787 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2453.10490365
-Hartree energ DENC = -3885.08458865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36084424
PAW double counting = 3787.81426601 -3777.38447562
entropy T*S EENTRO = -0.04273751
eigenvalues EBANDS = -533.48089977
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70392094 eV
energy without entropy = -96.66118344 energy(sigma->0) = -96.68967511
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.0946 2 -79.3460 3 -80.1722 4 -60.5283 5 -58.0773
6 -59.4203 7 -57.8951 8 -44.5491 9 -43.2057 10 -41.3008
11 -41.8582 12 -41.7432 13 -41.7421 14 -41.7418 15 -41.6862
16 -41.7308 17 -41.6545 18 -41.7155 19 -41.6363 20 -46.2377
E-fermi : -5.8301 XC(G=0): -0.6282 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9249 2.00000
2 -22.4150 2.00000
3 -18.6588 2.00000
4 -17.3079 2.00000
5 -16.6508 2.00000
6 -16.4251 2.00000
7 -13.0220 2.00000
8 -12.2324 2.00000
9 -10.7508 2.00000
10 -10.6699 2.00000
11 -10.6516 2.00000
12 -10.0880 2.00000
13 -9.8196 2.00000
14 -9.5123 2.00000
15 -9.4622 2.00000
16 -9.2818 2.00000
17 -8.0067 2.00000
18 -7.7275 2.00000
19 -7.2187 2.00000
20 -6.6836 2.00000
21 -6.3155 2.00319
22 -5.9996 2.00238
23 -5.8294 0.99443
24 -4.6788 -0.00000
25 -0.5837 -0.00000
26 -0.1150 0.00000
27 -0.0084 0.00000
28 0.2212 0.00000
29 0.3024 0.00000
30 0.3837 0.00000
31 0.4972 0.00000
32 0.5401 0.00000
33 0.6122 0.00000
34 0.7488 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
19.568 27.308 -0.008 0.004 -0.005 -0.015 0.007 -0.010
27.308 38.114 -0.011 0.005 -0.007 -0.021 0.010 -0.014
-0.008 -0.011 4.349 0.000 0.002 8.113 -0.000 0.003
0.004 0.005 0.000 4.346 0.002 -0.000 8.107 0.003
-0.005 -0.007 0.002 0.002 4.348 0.003 0.003 8.110
-0.015 -0.021 8.113 -0.000 0.003 15.144 -0.000 0.006
0.007 0.010 -0.000 8.107 0.003 -0.000 15.133 0.005
-0.010 -0.014 0.003 0.003 8.110 0.006 0.005 15.138
total augmentation occupancy for first ion, spin component: 1
10.371 -5.159 -0.511 1.089 0.920 0.217 -0.468 -0.411
-5.159 2.754 0.424 -0.762 -0.619 -0.160 0.309 0.264
-0.511 0.424 5.347 0.126 0.723 -1.716 -0.030 -0.342
1.089 -0.762 0.126 4.436 0.458 -0.029 -1.251 -0.208
0.920 -0.619 0.723 0.458 4.993 -0.340 -0.209 -1.513
0.217 -0.160 -1.716 -0.029 -0.340 0.573 0.009 0.146
-0.468 0.309 -0.030 -1.251 -0.209 0.009 0.373 0.089
-0.411 0.264 -0.342 -0.208 -1.513 0.146 0.089 0.485
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 625.06501 1019.05400 808.98528 11.95648 -273.81633 82.10012
Hartree 1121.34029 1446.05409 1317.68619 23.71860 -196.89899 33.15809
E(xc) -172.67066 -172.23298 -172.43834 -0.09380 -0.29085 0.17176
Local -2191.95697 -2891.10646 -2576.87910 -39.67554 462.60998 -107.66035
n-local -61.40717 -67.02473 -65.71959 -0.69061 -0.50629 0.34054
augment 7.71387 7.91647 8.12062 0.56221 0.31017 -0.13369
Kinetic 664.41053 666.67514 679.96961 1.15495 9.83622 -6.79268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8195789 11.0210528 1.4101744 -3.0677151 1.2439100 1.1837929
in kB -2.0719994 3.9239291 0.5020777 -1.0922275 0.4428810 0.4214769
external PRESSURE = 0.7846691 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.561E+02 -.474E+02 0.524E+02 -.535E+02 0.501E+02 -.525E+02 -.211E+01 -.301E+01 -.434E+00 0.196E-03 0.332E-03 0.835E-04
-.123E+03 -.157E+03 -.112E+03 0.141E+03 0.176E+03 0.130E+03 -.174E+02 -.189E+02 -.182E+02 -.269E-03 0.204E-04 -.164E-04
0.143E+03 0.148E+03 0.654E+02 -.165E+03 -.159E+03 -.877E+02 0.219E+02 0.104E+02 0.222E+02 0.244E-03 0.392E-03 -.887E-04
-.127E+03 0.483E+01 -.657E+01 0.129E+03 -.887E+01 0.628E+01 -.162E+01 -.456E+01 -.553E+01 -.286E-03 0.306E-04 0.362E-04
0.121E+03 -.832E+02 -.177E+02 -.119E+03 0.823E+02 0.174E+02 -.126E+01 0.112E+01 0.410E+00 0.285E-03 0.205E-05 -.297E-04
-.371E+02 0.148E+03 -.144E+03 0.400E+02 -.151E+03 0.149E+03 -.282E+01 0.330E+01 -.507E+01 0.204E-03 -.292E-05 0.173E-03
0.265E+01 -.555E+01 0.143E+03 -.311E+01 0.574E+01 -.140E+03 0.212E+00 -.107E+00 -.251E+01 0.349E-04 0.983E-04 0.140E-03
-.454E+02 0.491E+02 -.261E+02 0.492E+02 -.589E+02 0.320E+02 -.268E+01 0.667E+01 -.298E+01 -.292E-04 -.394E-04 0.199E-04
-.351E+02 0.101E+01 0.583E+02 0.359E+02 -.157E+01 -.657E+02 -.103E+01 0.250E+00 0.614E+01 -.468E-04 -.656E-05 -.286E-04
-.163E+02 -.258E+01 0.161E+01 0.161E+02 0.256E+01 -.157E+01 -.675E-01 -.176E-01 0.738E-02 -.358E-04 -.146E-04 0.340E-05
0.727E+02 0.922E+01 0.213E+02 -.774E+02 -.116E+02 -.236E+02 0.454E+01 0.225E+01 0.221E+01 0.964E-04 0.350E-04 0.158E-04
0.315E+02 -.202E+02 -.645E+02 -.322E+02 0.205E+02 0.700E+02 0.659E+00 -.323E+00 -.544E+01 0.601E-04 0.521E-05 -.559E-04
0.149E+02 -.707E+02 0.180E+02 -.143E+02 0.757E+02 -.199E+02 -.714E+00 -.505E+01 0.193E+01 0.429E-04 -.601E-04 0.153E-04
-.117E+02 0.804E+02 0.109E+01 0.125E+02 -.859E+02 -.259E+01 -.761E+00 0.540E+01 0.150E+01 0.281E-04 -.432E-06 0.899E-05
-.589E+02 0.451E+01 -.424E+02 0.638E+02 -.224E+01 0.440E+02 -.487E+01 -.229E+01 -.157E+01 0.204E-04 0.266E-04 0.391E-05
0.382E+02 0.195E+02 -.689E+02 -.417E+02 -.194E+02 0.734E+02 0.346E+01 -.638E-01 -.439E+01 0.262E-04 0.111E-04 0.177E-04
-.580E+01 -.562E+02 0.490E+02 0.642E+01 0.611E+02 -.511E+02 -.622E+00 -.497E+01 0.210E+01 0.510E-05 0.355E-04 0.170E-04
-.483E+02 0.334E+02 0.422E+02 0.529E+02 -.364E+02 -.433E+02 -.444E+01 0.297E+01 0.112E+01 0.199E-04 -.342E-05 0.121E-04
0.483E+02 0.260E+02 0.523E+02 -.527E+02 -.284E+02 -.547E+02 0.429E+01 0.243E+01 0.231E+01 -.162E-05 0.482E-05 0.316E-06
-.189E+02 -.667E+02 -.140E+02 0.123E+02 0.894E+02 0.203E+02 0.348E+01 -.101E+02 -.184E+01 -.936E-04 0.212E-04 0.126E-04
-----------------------------------------------------------------------------------------------
0.180E+01 0.146E+02 0.798E+01 0.551E-13 -.284E-13 0.213E-13 -.179E+01 -.146E+02 -.799E+01 0.501E-03 0.887E-03 0.341E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.10910 7.11302 7.12456 0.398317 -0.246645 -0.529438
8.37718 7.81403 7.86450 1.434275 -0.283283 -0.073172
6.79742 5.54260 7.58390 -0.112101 -0.046332 -0.100468
10.68315 7.39215 7.41585 0.927474 -8.592348 -5.821147
5.58324 8.14333 7.52628 0.225221 0.236197 0.150979
7.37537 4.85239 8.67497 0.034864 0.027064 0.032068
7.37218 7.00651 5.25544 -0.240331 0.079388 0.201747
11.01665 6.55653 7.83060 1.065171 -3.159051 2.949116
10.85044 7.33432 6.36299 -0.179264 -0.311793 -1.263739
14.02259 7.95094 6.87056 -0.240143 -0.038412 0.043248
4.69218 7.69333 7.08170 -0.126740 -0.129680 -0.119040
5.45249 8.20292 8.61294 -0.037386 0.026853 0.084650
5.72813 9.15788 7.13044 -0.060414 0.020596 0.006173
7.52635 3.80464 8.38272 0.060280 -0.104989 -0.001883
8.33724 5.29787 8.97776 0.007143 -0.016930 0.028565
6.69347 4.86829 9.53855 -0.060787 0.004073 0.131635
7.49537 8.01356 4.83512 -0.005755 0.022704 -0.041357
8.26645 6.41305 5.03715 0.105814 -0.078693 -0.016932
6.50466 6.52036 4.79204 -0.037743 -0.032002 -0.130812
10.43673 8.21308 7.59902 -3.157894 12.623284 4.469808
-----------------------------------------------------------------------------------
total drift: 0.007427 0.005678 -0.015516
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -96.7039209406 eV
energy without entropy= -96.6611834355 energy(sigma->0) = -96.68967511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.678 0.978 0.332 1.989
2 1.280 2.770 0.006 4.056
3 1.240 2.933 0.012 4.185
4 0.759 1.493 0.024 2.276
5 0.674 1.498 0.017 2.190
6 0.667 1.455 0.042 2.164
7 0.673 1.498 0.017 2.189
8 0.185 0.003 0.000 0.189
9 0.171 0.002 0.000 0.173
10 0.100 0.000 0.000 0.100
11 0.163 0.002 0.000 0.165
12 0.162 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.167 0.002 0.000 0.170
15 0.166 0.002 0.000 0.168
16 0.167 0.002 0.000 0.169
17 0.162 0.002 0.000 0.164
18 0.163 0.002 0.000 0.165
19 0.162 0.002 0.000 0.165
20 0.224 0.006 0.000 0.230
--------------------------------------------------
tot 8.13 12.66 0.45 21.24
total amount of memory used by VASP MPI-rank0 349494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1812. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 83.756
User time (sec): 77.384
System time (sec): 6.373
Elapsed time (sec): 87.203
Maximum memory used (kb): 1167664.
Average memory used (kb): N/A
Minor page faults: 187441
Major page faults: 0
Voluntary context switches: 8260