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 21:07:51
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 0.385 0.470 0.474- 2 1.60 3 1.67 5 1.96 7 1.96
2 0.464 0.485 0.484- 1 1.60
3 0.351 0.375 0.510- 6 1.42 1 1.67
4 0.621 0.527 0.504- 10 0.91 20 1.05 8 1.08 9 1.14
5 0.306 0.540 0.507- 11 1.10 13 1.10 12 1.10 1 1.96
6 0.373 0.322 0.582- 14 1.10 15 1.10 16 1.11 3 1.42
7 0.375 0.463 0.344- 17 1.10 18 1.10 19 1.11 1 1.96
8 0.595 0.482 0.547- 4 1.08
9 0.592 0.517 0.440- 4 1.14
10 0.665 0.512 0.498- 4 0.91
11 0.266 0.501 0.476- 5 1.10
12 0.295 0.541 0.579- 5 1.10
13 0.305 0.609 0.480- 5 1.10
14 0.378 0.252 0.560- 6 1.10
15 0.422 0.345 0.609- 6 1.10
16 0.334 0.323 0.635- 6 1.11
17 0.378 0.532 0.319- 7 1.10
18 0.416 0.421 0.318- 7 1.10
19 0.325 0.434 0.334- 7 1.11
20 0.612 0.592 0.525- 4 1.05
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)
0.385191330 0.469965540 0.473801340
0.464059240 0.484798700 0.483516380
0.351099980 0.375301160 0.510054960
0.621076430 0.526934570 0.504079110
0.306198690 0.540428830 0.506681430
0.373420780 0.322160250 0.582445940
0.375127170 0.462988740 0.343752440
0.594596480 0.481614610 0.547397460
0.591534100 0.516629280 0.439895960
0.664795710 0.512203820 0.497594180
0.265991990 0.501461660 0.475511590
0.295313580 0.540919790 0.578870050
0.304747720 0.608878480 0.480243890
0.377829700 0.252410930 0.560125930
0.422067180 0.344955670 0.608851480
0.334285220 0.322831010 0.634745510
0.378108980 0.531691250 0.318756420
0.415721130 0.420991140 0.317712970
0.324778870 0.433902360 0.334350430
0.612172060 0.592488220 0.525334160
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)
0.38519133 0.46996554 0.47380134
0.46405924 0.48479870 0.48351638
0.35109998 0.37530116 0.51005496
0.62107643 0.52693457 0.50407911
0.30619869 0.54042883 0.50668143
0.37342078 0.32216025 0.58244594
0.37512717 0.46298874 0.34375244
0.59459648 0.48161461 0.54739746
0.59153410 0.51662928 0.43989596
0.66479571 0.51220382 0.49759418
0.26599199 0.50146166 0.47551159
0.29531358 0.54091979 0.57887005
0.30474772 0.60887848 0.48024389
0.37782970 0.25241093 0.56012593
0.42206718 0.34495567 0.60885148
0.33428522 0.32283101 0.63474551
0.37810898 0.53169125 0.31875642
0.41572113 0.42099114 0.31771297
0.32477887 0.43390236 0.33435043
0.61217206 0.59248822 0.52533416
position of ions in cartesian coordinates (Angst):
7.70382660 7.04948310 7.10702010
9.28118480 7.27198050 7.25274570
7.02199960 5.62951740 7.65082440
12.42152860 7.90401855 7.56118665
6.12397380 8.10643245 7.60022145
7.46841560 4.83240375 8.73668910
7.50254340 6.94483110 5.15628660
11.89192960 7.22421915 8.21096190
11.83068200 7.74943920 6.59843940
13.29591420 7.68305730 7.46391270
5.31983980 7.52192490 7.13267385
5.90627160 8.11379685 8.68305075
6.09495440 9.13317720 7.20365835
7.55659400 3.78616395 8.40188895
8.44134360 5.17433505 9.13277220
6.68570440 4.84246515 9.52118265
7.56217960 7.97536875 4.78134630
8.31442260 6.31486710 4.76569455
6.49557740 6.50853540 5.01525645
12.24344120 8.88732330 7.88001240
--------------------------------------------------------------------------------------------------------
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 349498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. 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 1498
Maximum index for augmentation-charges 2256 (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) : 0.3750449E+03 (-0.9294764E+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 = 2293.99712908
-Hartree energ DENC = -3519.94133390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.58891936
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.03639400
eigenvalues EBANDS = -258.24792401
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.04485731 eV
energy without entropy = 375.00846331 energy(sigma->0) = 375.03272598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2915142E+03 (-0.2774657E+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 = 2293.99712908
-Hartree energ DENC = -3519.94133390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.58891936
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05143243
eigenvalues EBANDS = -549.67428726
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.53066763 eV
energy without entropy = 83.58210006 energy(sigma->0) = 83.54781177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1731821E+03 (-0.1722872E+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 = 2293.99712908
-Hartree energ DENC = -3519.94133390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.58891936
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -722.85137742
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65140907 eV
energy without entropy = -89.59499011 energy(sigma->0) = -89.63260275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2510390E+02 (-0.2502553E+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 = 2293.99712908
-Hartree energ DENC = -3519.94133390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.58891936
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05632394
eigenvalues EBANDS = -747.95537428
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.75531091 eV
energy without entropy = -114.69898696 energy(sigma->0) = -114.73653626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6809173E+00 (-0.6801347E+00)
number of electron 45.0000049 magnetization
augmentation part 2.1025961 magnetization
Broyden mixing:
rms(total) = 0.19792E+01 rms(broyden)= 0.19781E+01
rms(prec ) = 0.21696E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3519.94133390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.58891936
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05636470
eigenvalues EBANDS = -748.63625083
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.43622821 eV
energy without entropy = -115.37986351 energy(sigma->0) = -115.41743998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1111400E+02 (-0.3569547E+01)
number of electron 45.0000038 magnetization
augmentation part 1.7237377 magnetization
Broyden mixing:
rms(total) = 0.11313E+01 rms(broyden)= 0.11300E+01
rms(prec ) = 0.12095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
1.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3620.40882255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.49806188
PAW double counting = 2086.79177921 -2076.26662533
entropy T*S EENTRO = -0.04620890
eigenvalues EBANDS = -641.89630607
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.32222597 eV
energy without entropy = -104.27601707 energy(sigma->0) = -104.30682301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1139170E+01 (-0.2028155E+01)
number of electron 45.0000047 magnetization
augmentation part 1.7869574 magnetization
Broyden mixing:
rms(total) = 0.79324E+00 rms(broyden)= 0.79088E+00
rms(prec ) = 0.87294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0004
1.4300 0.5709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3655.57860536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.61307093
PAW double counting = 2829.61646691 -2819.14562354
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -607.63784154
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.18305577 eV
energy without entropy = -103.12663681 energy(sigma->0) = -103.16424945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1128322E+01 (-0.6515379E+00)
number of electron 45.0000042 magnetization
augmentation part 1.7290634 magnetization
Broyden mixing:
rms(total) = 0.38984E+00 rms(broyden)= 0.38844E+00
rms(prec ) = 0.41712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.8454 1.2401 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3678.38335987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.11497211
PAW double counting = 3293.33554652 -3282.93816220
entropy T*S EENTRO = -0.05625390
eigenvalues EBANDS = -585.13337242
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.05473398 eV
energy without entropy = -101.99848008 energy(sigma->0) = -102.03598268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3087229E+00 (-0.1001962E+00)
number of electron 45.0000041 magnetization
augmentation part 1.7015664 magnetization
Broyden mixing:
rms(total) = 0.17969E+00 rms(broyden)= 0.17933E+00
rms(prec ) = 0.20183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.1209 1.3955 0.7072 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3698.28968457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.29818082
PAW double counting = 3681.31285316 -3670.90560758
entropy T*S EENTRO = -0.04585392
eigenvalues EBANDS = -566.12179480
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.74601110 eV
energy without entropy = -101.70015718 energy(sigma->0) = -101.73072646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.8199826E-01 (-0.3448976E-01)
number of electron 45.0000042 magnetization
augmentation part 1.7172252 magnetization
Broyden mixing:
rms(total) = 0.64776E-01 rms(broyden)= 0.63973E-01
rms(prec ) = 0.86574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
2.1168 1.3995 0.5397 0.8864 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3706.80988427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.70171414
PAW double counting = 3796.06837057 -3785.62221184
entropy T*S EENTRO = -0.05269369
eigenvalues EBANDS = -557.95520354
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.66401284 eV
energy without entropy = -101.61131915 energy(sigma->0) = -101.64644828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1955885E-01 (-0.1242381E-01)
number of electron 45.0000041 magnetization
augmentation part 1.7123070 magnetization
Broyden mixing:
rms(total) = 0.64981E-01 rms(broyden)= 0.64707E-01
rms(prec ) = 0.80189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
1.9739 1.9739 1.0564 1.0564 0.5810 0.6502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3711.79383748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83675990
PAW double counting = 3787.63076282 -3777.17188984
entropy T*S EENTRO = -0.05019030
eigenvalues EBANDS = -553.10195490
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64445399 eV
energy without entropy = -101.59426370 energy(sigma->0) = -101.62772390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2014573E-01 (-0.7809224E-02)
number of electron 45.0000042 magnetization
augmentation part 1.7198060 magnetization
Broyden mixing:
rms(total) = 0.32565E-01 rms(broyden)= 0.32187E-01
rms(prec ) = 0.47101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
2.2278 2.2278 1.0517 1.0115 1.0115 0.5714 0.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3717.52475585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.96514473
PAW double counting = 3769.66604976 -3759.18985874
entropy T*S EENTRO = -0.05329284
eigenvalues EBANDS = -547.49349112
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.62430827 eV
energy without entropy = -101.57101543 energy(sigma->0) = -101.60654399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.7864328E-02 (-0.1536104E-02)
number of electron 45.0000042 magnetization
augmentation part 1.7148699 magnetization
Broyden mixing:
rms(total) = 0.21244E-01 rms(broyden)= 0.21210E-01
rms(prec ) = 0.32038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.4533 2.4533 1.3624 1.3624 0.8461 0.8461 0.5579 0.5579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3721.65569151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.06022399
PAW double counting = 3764.30595010 -3753.82382192
entropy T*S EENTRO = -0.05086261
eigenvalues EBANDS = -543.45813780
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.61644394 eV
energy without entropy = -101.56558133 energy(sigma->0) = -101.59948974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2392920E-02 (-0.3974841E-02)
number of electron 45.0000041 magnetization
augmentation part 1.7094088 magnetization
Broyden mixing:
rms(total) = 0.40515E-01 rms(broyden)= 0.40140E-01
rms(prec ) = 0.46375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
3.3379 2.3756 1.6293 1.2227 1.0290 0.6115 0.6115 0.7820 0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3726.01548420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13500129
PAW double counting = 3761.45045467 -3750.95828061
entropy T*S EENTRO = -0.04508261
eigenvalues EBANDS = -539.19134120
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.61883686 eV
energy without entropy = -101.57375425 energy(sigma->0) = -101.60380932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2286589E-02 (-0.8313201E-03)
number of electron 45.0000041 magnetization
augmentation part 1.7118352 magnetization
Broyden mixing:
rms(total) = 0.16612E-01 rms(broyden)= 0.16589E-01
rms(prec ) = 0.20317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
4.0423 2.4460 1.8391 1.2338 1.0454 1.0454 0.8659 0.8659 0.5895 0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3728.55192423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16559489
PAW double counting = 3756.21682258 -3745.72194743
entropy T*S EENTRO = -0.04599066
eigenvalues EBANDS = -536.68957439
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.62112345 eV
energy without entropy = -101.57513279 energy(sigma->0) = -101.60579323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7606932E-02 (-0.5522982E-03)
number of electron 45.0000042 magnetization
augmentation part 1.7137842 magnetization
Broyden mixing:
rms(total) = 0.70422E-02 rms(broyden)= 0.68164E-02
rms(prec ) = 0.95105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
4.8534 2.6389 2.1170 1.0799 1.0799 1.1967 1.1524 0.5895 0.5895 0.8218
0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3729.89814297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16543138
PAW double counting = 3754.06021850 -3743.56669252
entropy T*S EENTRO = -0.04710509
eigenvalues EBANDS = -535.34833549
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.62873038 eV
energy without entropy = -101.58162529 energy(sigma->0) = -101.61302868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7639587E-02 (-0.7965757E-04)
number of electron 45.0000042 magnetization
augmentation part 1.7132231 magnetization
Broyden mixing:
rms(total) = 0.63112E-02 rms(broyden)= 0.63044E-02
rms(prec ) = 0.77901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6813
6.0324 2.9959 2.3022 1.6513 1.0432 1.0432 1.1142 1.1142 0.8490 0.8490
0.5905 0.5905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3730.76143077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16019379
PAW double counting = 3755.04998433 -3744.55845105
entropy T*S EENTRO = -0.04667437
eigenvalues EBANDS = -534.48588768
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.63636997 eV
energy without entropy = -101.58969560 energy(sigma->0) = -101.62081184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5767152E-02 (-0.6892726E-04)
number of electron 45.0000042 magnetization
augmentation part 1.7132057 magnetization
Broyden mixing:
rms(total) = 0.34488E-02 rms(broyden)= 0.34426E-02
rms(prec ) = 0.42028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8067
6.9648 3.5938 2.2633 2.2633 1.3052 1.0682 1.0682 1.0327 1.0327 0.8575
0.8575 0.5902 0.5902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3731.28783686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15435358
PAW double counting = 3756.81291738 -3746.32043588
entropy T*S EENTRO = -0.04643256
eigenvalues EBANDS = -533.96059857
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64213712 eV
energy without entropy = -101.59570456 energy(sigma->0) = -101.62665960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2973902E-02 (-0.6625946E-04)
number of electron 45.0000042 magnetization
augmentation part 1.7125510 magnetization
Broyden mixing:
rms(total) = 0.35014E-02 rms(broyden)= 0.34557E-02
rms(prec ) = 0.39216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8610
7.6199 3.8125 2.3818 2.3818 1.4580 1.4580 1.0743 1.0743 0.5900 0.5900
0.8429 0.8429 0.9635 0.9635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3731.37193348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14857390
PAW double counting = 3756.69499436 -3746.20215615
entropy T*S EENTRO = -0.04601409
eigenvalues EBANDS = -533.87447136
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64511102 eV
energy without entropy = -101.59909693 energy(sigma->0) = -101.62977299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9502607E-03 (-0.1108198E-04)
number of electron 45.0000042 magnetization
augmentation part 1.7127195 magnetization
Broyden mixing:
rms(total) = 0.11294E-02 rms(broyden)= 0.11268E-02
rms(prec ) = 0.13467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9436
8.1603 4.6039 2.5013 2.5013 2.0176 1.3060 1.0448 1.0448 1.1072 1.1072
0.5900 0.5900 0.8435 0.8435 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3731.40259607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14693873
PAW double counting = 3756.21141517 -3745.71837238
entropy T*S EENTRO = -0.04612235
eigenvalues EBANDS = -533.84322017
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64606128 eV
energy without entropy = -101.59993893 energy(sigma->0) = -101.63068717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5127004E-03 (-0.5405741E-05)
number of electron 45.0000042 magnetization
augmentation part 1.7127673 magnetization
Broyden mixing:
rms(total) = 0.70017E-03 rms(broyden)= 0.68772E-03
rms(prec ) = 0.80476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9114
8.1956 4.7790 2.5733 2.5733 1.6759 1.4038 1.4038 1.0558 1.0558 1.1676
0.5900 0.5900 0.8389 0.8389 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3731.41013580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14624279
PAW double counting = 3756.25972158 -3745.76688343
entropy T*S EENTRO = -0.04625422
eigenvalues EBANDS = -533.83516068
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64657398 eV
energy without entropy = -101.60031976 energy(sigma->0) = -101.63115591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1361534E-03 (-0.7445034E-06)
number of electron 45.0000042 magnetization
augmentation part 1.7128475 magnetization
Broyden mixing:
rms(total) = 0.78264E-03 rms(broyden)= 0.78032E-03
rms(prec ) = 0.89410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
8.4892 5.0594 2.8030 2.6077 1.7237 1.6511 1.6511 1.0436 1.0436 1.1746
1.1746 0.5900 0.5900 0.8422 0.8422 0.8799 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3731.41177946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14585821
PAW double counting = 3756.13530604 -3745.64236735
entropy T*S EENTRO = -0.04630985
eigenvalues EBANDS = -533.83331351
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64671013 eV
energy without entropy = -101.60040028 energy(sigma->0) = -101.63127352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1195714E-03 (-0.9079557E-06)
number of electron 45.0000042 magnetization
augmentation part 1.7128005 magnetization
Broyden mixing:
rms(total) = 0.23020E-03 rms(broyden)= 0.22424E-03
rms(prec ) = 0.27916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9591
8.6265 5.3572 3.2102 2.4925 2.3138 1.6419 1.3206 1.2232 1.2232 1.0706
1.0706 0.5900 0.5900 0.8443 0.8443 0.9684 0.9684 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3731.41504156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14567991
PAW double counting = 3756.14199030 -3745.64905549
entropy T*S EENTRO = -0.04625245
eigenvalues EBANDS = -533.83004620
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64682971 eV
energy without entropy = -101.60057726 energy(sigma->0) = -101.63141222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5136789E-04 (-0.1250325E-06)
number of electron 45.0000042 magnetization
augmentation part 1.7127849 magnetization
Broyden mixing:
rms(total) = 0.15427E-03 rms(broyden)= 0.15319E-03
rms(prec ) = 0.18960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9902
8.7991 5.6294 3.5430 2.5150 2.3246 1.8513 1.5146 1.5146 1.1960 1.1960
1.0563 1.0563 0.5900 0.5900 0.8434 0.8434 0.9429 0.9429 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3731.42330139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14590736
PAW double counting = 3756.20150774 -3745.70859945
entropy T*S EENTRO = -0.04623618
eigenvalues EBANDS = -533.82205494
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64688107 eV
energy without entropy = -101.60064489 energy(sigma->0) = -101.63146901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3273015E-04 (-0.7748309E-07)
number of electron 45.0000042 magnetization
augmentation part 1.7127682 magnetization
Broyden mixing:
rms(total) = 0.70373E-04 rms(broyden)= 0.70219E-04
rms(prec ) = 0.92523E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
8.8030 5.9029 3.7639 2.7012 2.2007 2.2007 1.4586 1.4586 1.4065 1.0565
1.0565 1.1621 1.1621 0.5900 0.5900 0.8433 0.8433 0.9545 0.9545 0.8294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3731.42447388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14585601
PAW double counting = 3756.19975910 -3745.70687468
entropy T*S EENTRO = -0.04623377
eigenvalues EBANDS = -533.82084238
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64691380 eV
energy without entropy = -101.60068003 energy(sigma->0) = -101.63150255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1374748E-04 (-0.1569818E-07)
number of electron 45.0000042 magnetization
augmentation part 1.7127750 magnetization
Broyden mixing:
rms(total) = 0.37742E-04 rms(broyden)= 0.37630E-04
rms(prec ) = 0.51667E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0565
8.9893 6.2973 4.4396 2.9208 2.5080 2.1399 1.8131 1.4746 1.4746 0.5900
0.5900 1.0584 1.0584 1.2721 1.1089 1.1089 0.8434 0.8434 0.9049 0.9049
0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3731.42598748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14581024
PAW double counting = 3756.19848867 -3745.70558849
entropy T*S EENTRO = -0.04623514
eigenvalues EBANDS = -533.81931114
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64692755 eV
energy without entropy = -101.60069241 energy(sigma->0) = -101.63151584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.9246924E-05 (-0.1055545E-07)
number of electron 45.0000042 magnetization
augmentation part 1.7127750 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2293.99712908
-Hartree energ DENC = -3731.42847524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.14584123
PAW double counting = 3756.20180865 -3745.70891519
entropy T*S EENTRO = -0.04623381
eigenvalues EBANDS = -533.81685822
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64693680 eV
energy without entropy = -101.60070299 energy(sigma->0) = -101.63152553
--------------------------------------------------------------------------------------------------------
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 -93.6635 2 -79.1950 3 -80.8095 4 -56.9432 5 -58.6691
6 -59.8414 7 -58.8599 8 -40.7071 9 -40.2196 10 -43.3228
11 -42.1597 12 -42.1036 13 -42.0786 14 -42.1134 15 -42.0413
16 -42.1179 17 -42.2670 18 -42.1300 19 -42.2777 20 -41.1340
E-fermi : -5.9899 XC(G=0): -0.5954 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4603 2.00000
2 -22.3721 2.00000
3 -17.7920 2.00000
4 -17.0159 2.00000
5 -16.8031 2.00000
6 -16.6212 2.00000
7 -12.6846 2.00000
8 -11.1760 2.00000
9 -11.0570 2.00000
10 -10.4720 2.00000
11 -10.3187 2.00000
12 -9.9170 2.00000
13 -9.7412 2.00000
14 -9.6994 2.00000
15 -9.4899 2.00000
16 -8.7158 2.00000
17 -8.2432 2.00000
18 -8.0176 2.00000
19 -7.8735 2.00000
20 -7.3662 2.00000
21 -6.7092 2.00000
22 -6.3646 2.02353
23 -5.9871 0.97647
24 -0.7936 -0.00000
25 -0.1298 0.00000
26 0.0356 0.00000
27 0.1512 0.00000
28 0.1886 0.00000
29 0.3148 0.00000
30 0.4376 0.00000
31 0.6163 0.00000
32 0.6729 0.00000
33 0.7503 0.00000
34 0.7947 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
19.630 27.395 -0.003 0.005 -0.012 -0.006 0.009 -0.023
27.395 38.236 -0.004 0.006 -0.017 -0.008 0.012 -0.032
-0.003 -0.004 4.356 -0.000 0.002 8.126 -0.001 0.004
0.005 0.006 -0.000 4.355 0.001 -0.001 8.125 0.002
-0.012 -0.017 0.002 0.001 4.355 0.004 0.002 8.124
-0.006 -0.008 8.126 -0.001 0.004 15.168 -0.002 0.007
0.009 0.012 -0.001 8.125 0.002 -0.002 15.167 0.003
-0.023 -0.032 0.004 0.002 8.124 0.007 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
10.053 -5.011 -1.248 0.394 1.209 0.513 -0.177 -0.535
-5.011 2.708 0.868 -0.297 -0.736 -0.330 0.125 0.325
-1.248 0.868 4.337 -0.509 0.795 -1.313 0.209 -0.359
0.394 -0.297 -0.509 3.543 -0.168 0.208 -0.947 0.060
1.209 -0.736 0.795 -0.168 6.414 -0.357 0.059 -2.065
0.513 -0.330 -1.313 0.208 -0.357 0.419 -0.081 0.149
-0.177 0.125 0.209 -0.947 0.059 -0.081 0.266 -0.020
-0.535 0.325 -0.359 0.060 -2.065 0.149 -0.020 0.702
------------------------ 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 757.10245 806.26419 730.62989 122.99025 -356.28722 22.13605
Hartree 1191.93633 1286.78990 1252.70252 102.67940 -250.04226 17.66991
E(xc) -173.16077 -172.96880 -173.25908 0.06194 -0.31517 0.06949
Local -2389.28658 -2533.69109 -2426.67398 -223.58093 596.79883 -38.51080
n-local -64.51566 -69.56537 -65.35360 -0.27512 -1.48146 0.24751
augment 7.89993 8.31805 7.16634 0.06352 0.55505 -0.11946
Kinetic 671.35793 673.56230 670.28152 -3.90965 10.64111 -2.52038
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.0191292 0.3946818 -2.8208901 -1.9705997 -0.1311234 -1.0276858
in kB 1.0749290 0.1405223 -1.0043480 -0.7016112 -0.0466851 -0.3658966
external PRESSURE = 0.0703677 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
-----------------------------------------------------------------------------------------------
0.274E+02 -.795E+02 0.177E+02 -.214E+02 0.797E+02 -.186E+02 -.631E+01 -.159E+00 0.540E+00 0.537E-03 0.169E-03 0.457E-04
-.198E+03 -.683E+02 -.219E+02 0.233E+03 0.734E+02 0.230E+02 -.362E+02 -.474E+01 -.760E+00 0.281E-03 0.347E-04 0.607E-04
0.142E+03 0.115E+03 0.437E+02 -.168E+03 -.119E+03 -.630E+02 0.262E+02 0.337E+01 0.195E+02 0.387E-03 -.763E-04 0.294E-03
-.730E+02 -.214E+02 -.584E+01 0.664E+02 0.223E+02 0.558E+01 -.425E+01 -.156E-01 -.589E+00 -.133E-03 -.318E-04 0.126E-04
0.879E+02 -.102E+03 -.317E+02 -.864E+02 0.102E+03 0.316E+02 -.127E+01 0.203E+00 0.595E-01 0.615E-04 0.866E-04 0.331E-04
-.210E+02 0.143E+03 -.146E+03 0.234E+02 -.147E+03 0.151E+03 -.254E+01 0.378E+01 -.531E+01 0.195E-03 -.621E-04 0.202E-03
0.167E+02 -.496E+01 0.139E+03 -.163E+02 0.465E+01 -.139E+03 -.475E+00 0.273E+00 0.384E+00 0.151E-03 0.444E-04 0.170E-04
0.183E+01 0.325E+02 -.399E+02 -.488E+01 -.364E+02 0.438E+02 0.296E+01 0.359E+01 -.332E+01 -.322E-04 0.208E-05 -.125E-04
0.682E+00 0.141E+01 0.484E+02 -.253E+01 -.178E+01 -.517E+02 0.268E+01 0.706E+00 0.400E+01 -.360E-04 -.117E-04 0.143E-04
-.740E+02 0.128E+02 0.588E+01 0.932E+02 -.176E+02 -.803E+01 -.890E+01 0.230E+01 0.101E+01 -.277E-04 -.747E-05 0.236E-05
0.701E+02 0.106E+02 0.203E+02 -.741E+02 -.135E+02 -.227E+02 0.407E+01 0.292E+01 0.227E+01 -.330E-04 -.985E-05 -.265E-04
0.299E+02 -.199E+02 -.638E+02 -.307E+02 0.199E+02 0.690E+02 0.115E+01 -.511E-01 -.528E+01 0.110E-04 0.163E-04 0.616E-04
0.181E+02 -.695E+02 0.151E+02 -.181E+02 0.745E+02 -.170E+02 0.194E+00 -.510E+01 0.194E+01 0.196E-04 0.520E-04 -.193E-04
-.575E+01 0.794E+02 0.300E+01 0.630E+01 -.847E+02 -.472E+01 -.439E+00 0.533E+01 0.168E+01 0.241E-04 0.370E-04 0.266E-04
-.561E+02 0.593E+01 -.472E+02 0.610E+02 -.430E+01 0.492E+02 -.499E+01 -.169E+01 -.201E+01 0.327E-05 0.761E-05 -.762E-05
0.449E+02 0.185E+02 -.635E+02 -.486E+02 -.184E+02 0.673E+02 0.389E+01 -.262E-02 -.388E+01 0.458E-04 -.296E-06 -.125E-05
0.208E+00 -.572E+02 0.460E+02 0.154E+00 0.623E+02 -.479E+02 -.333E+00 -.520E+01 0.192E+01 0.289E-04 0.819E-04 -.165E-04
-.398E+02 0.349E+02 0.494E+02 0.438E+02 -.379E+02 -.513E+02 -.416E+01 0.317E+01 0.195E+01 0.871E-04 -.354E-04 -.470E-05
0.578E+02 0.230E+02 0.383E+02 -.624E+02 -.251E+02 -.390E+02 0.491E+01 0.215E+01 0.709E+00 -.515E-04 -.218E-04 -.190E-04
-.748E+01 -.601E+02 -.198E+02 0.619E+01 0.675E+02 0.222E+02 0.116E+01 -.579E+01 -.186E+01 -.242E-04 -.252E-04 -.149E-05
-----------------------------------------------------------------------------------------------
0.226E+02 -.505E+01 -.130E+02 0.355E-13 0.711E-13 0.355E-13 -.226E+02 0.505E+01 0.130E+02 0.149E-02 0.250E-03 0.662E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.70383 7.04948 7.10702 -0.310845 0.022391 -0.402736
9.28118 7.27198 7.25275 -0.830521 0.276520 0.295109
7.02200 5.62952 7.65082 0.094616 -0.339810 0.153305
12.42153 7.90402 7.56119 -10.848202 0.883580 -0.845471
6.12397 8.10643 7.60022 0.228369 0.209295 0.011169
7.46842 4.83240 8.73669 -0.063269 -0.115933 0.006750
7.50254 6.94483 5.15629 -0.078682 -0.043171 0.233264
11.89193 7.22422 8.21096 -0.096035 -0.339750 0.676478
11.83068 7.74944 6.59844 0.824091 0.336395 0.754979
13.29591 7.68306 7.46391 10.349512 -2.484244 -1.132859
5.31984 7.52192 7.13267 -0.005837 0.011561 -0.090884
5.90627 8.11380 8.68305 0.357224 -0.010423 -0.129354
6.09495 9.13318 7.20366 0.220073 -0.083293 0.026953
7.55659 3.78616 8.40189 0.110261 -0.018384 -0.031932
8.44134 5.17434 9.13277 -0.130191 -0.060259 0.017011
6.68570 4.84247 9.52118 0.187793 0.081435 0.005486
7.56218 7.97537 4.78135 0.030202 -0.092095 -0.034836
8.31442 6.31487 4.76569 -0.188813 0.090576 -0.006717
6.49558 6.50854 5.01526 0.283935 0.053203 -0.057059
12.24344 8.88732 7.88001 -0.133680 1.622407 0.551344
-----------------------------------------------------------------------------------
total drift: -0.019407 -0.000719 -0.000518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.6469367986 eV
energy without entropy= -101.6007029857 energy(sigma->0) = -101.63152553
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.958 0.321 1.957
2 1.286 2.768 0.007 4.061
3 1.246 2.919 0.012 4.178
4 0.698 1.631 0.027 2.356
5 0.674 1.464 0.017 2.155
6 0.667 1.449 0.040 2.157
7 0.678 1.457 0.017 2.151
8 0.167 0.002 0.000 0.170
9 0.155 0.002 0.000 0.157
10 0.217 0.005 0.000 0.222
11 0.162 0.002 0.000 0.165
12 0.160 0.002 0.000 0.163
13 0.162 0.002 0.000 0.164
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.161 0.002 0.000 0.164
18 0.161 0.002 0.000 0.163
19 0.160 0.002 0.000 0.162
20 0.174 0.003 0.000 0.177
--------------------------------------------------
tot 8.10 12.68 0.44 21.22
total amount of memory used by VASP MPI-rank0 349498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. 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): 48.985
User time (sec): 45.595
System time (sec): 3.390
Elapsed time (sec): 49.651
Maximum memory used (kb): 1142288.
Average memory used (kb): N/A
Minor page faults: 166986
Major page faults: 0
Voluntary context switches: 4887