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 2024.04.16 22:07:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.14 1.41 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Br 06Sep2000
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Br 06Sep2000
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 17.95
optimisation between [QCUT,QGAM] = [ 10.23, 20.47] = [ 29.32,117.29] 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 10.233 175.082 0.20E-03 0.18E-03 0.45E-07
0 8 10.233 174.004 0.19E-03 0.18E-03 0.44E-07
1 7 10.233 54.315 0.12E-03 0.35E-03 0.82E-07
1 7 10.233 42.441 0.13E-03 0.35E-03 0.79E-07
2 7 10.233 3.596 0.22E-03 0.19E-03 0.60E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 Br 06Sep2000 :
energy of atom 1 EATOM= -368.4488
kinetic energy error for atom= 0.0032 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.588 0.611 0.531-
2 0.508 0.407 0.414- 5 2.44
3 0.470 0.645 0.303- 5 2.46
4 0.205 0.635 0.543-
5 0.468 0.557 0.441- 13 1.15 2 2.44 3 2.46
6 0.113 0.556 0.474- 9 1.09 7 1.49 8 1.50
7 0.116 0.513 0.384- 10 1.08 12 1.09 11 1.09 6 1.49
8 0.097 0.492 0.548- 14 1.08 16 1.08 15 1.09 6 1.50
9 0.084 0.614 0.472- 6 1.09
10 0.071 0.486 0.368- 7 1.08
11 0.148 0.457 0.384- 7 1.09
12 0.128 0.560 0.332- 7 1.09
13 0.464 0.574 0.516- 5 1.15
14 0.094 0.526 0.612- 8 1.08
15 0.129 0.437 0.554- 8 1.09
16 0.052 0.465 0.533- 8 1.08
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.4666666667
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 22.0000000000, 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 .
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 : 4950.0000
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 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
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.587894490 0.610755190 0.530580050
0.508336580 0.407218120 0.414147930
0.469927560 0.645460230 0.303127080
0.204777790 0.634607260 0.542933170
0.468327310 0.556773030 0.441141090
0.113407010 0.555522660 0.473955220
0.115956930 0.512812650 0.384288210
0.096519160 0.492377480 0.547865480
0.083741370 0.614071850 0.472439930
0.071405290 0.486460850 0.367966080
0.148183150 0.457230010 0.384053790
0.128230480 0.560185880 0.332393320
0.463890900 0.573902700 0.515718440
0.094058230 0.525527540 0.611531890
0.128746430 0.437111420 0.553982980
0.052203260 0.464562530 0.533353900
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
----------------------------------------------------------------------------------------
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)
0.045454545 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
0.045454545 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= 42
number of dos NEDOS = 301 number of ions NIONS = 16
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 691200
max r-space proj IRMAX = 1588 max aug-charges IRDMAX= 6435
dimension x,y,z NGX = 108 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 216 NGYF= 160 NGZF= 160
support grid NGXF= 216 NGYF= 160 NGZF= 160
ions per type = 4 1 3 8
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 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. 35.88 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -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= -0.111E-25a.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 = 79.90118.71 12.01 1.00
Ionic Valenz
ZVAL = 7.00 14.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.14 1.41 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 62.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 309.38 2087.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.380193 0.718460 1.966673 0.144546
Thomas-Fermi vector in A = 1.314788
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 : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 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
22.000000000 15.000000000 15.000000000 0.045454545 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)
0.58789449 0.61075519 0.53058005
0.50833658 0.40721812 0.41414793
0.46992756 0.64546023 0.30312708
0.20477779 0.63460726 0.54293317
0.46832731 0.55677303 0.44114109
0.11340701 0.55552266 0.47395522
0.11595693 0.51281265 0.38428821
0.09651916 0.49237748 0.54786548
0.08374137 0.61407185 0.47243993
0.07140529 0.48646085 0.36796608
0.14818315 0.45723001 0.38405379
0.12823048 0.56018588 0.33239332
0.46389090 0.57390270 0.51571844
0.09405823 0.52552754 0.61153189
0.12874643 0.43711142 0.55398298
0.05220326 0.46456253 0.53335390
position of ions in cartesian coordinates (Angst):
12.93367878 9.16132785 7.95870075
11.18340476 6.10827180 6.21221895
10.33840632 9.68190345 4.54690620
4.50511138 9.51910890 8.14399755
10.30320082 8.35159545 6.61711635
2.49495422 8.33283990 7.10932830
2.55105246 7.69218975 5.76432315
2.12342152 7.38566220 8.21798220
1.84231014 9.21107775 7.08659895
1.57091638 7.29691275 5.51949120
3.26002930 6.85845015 5.76080685
2.82107056 8.40278820 4.98589980
10.20559980 8.60854050 7.73577660
2.06928106 7.88291310 9.17297835
2.83242146 6.55667130 8.30974470
1.14847172 6.96843795 8.00030850
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 89971
maximum and minimum number of plane-waves per node : 89971 89971
maximum number of plane-waves: 89971
maximum index in each direction:
IXMAX= 35 IYMAX= 24 IZMAX= 24
IXMIN= -35 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 144 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 279495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1891. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 248. kBytes
wavefun : 20184. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 71 NGY = 49 NGZ = 49
(NGX =216 NGY =160 NGZ =160)
gives a total of 170471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 62.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1486
Maximum index for augmentation-charges 2008 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.3748832E+03 (-0.1515499E+04)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4814.06281833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.13474526
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = -0.00325627
eigenvalues EBANDS = -522.41549261
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.88320981 eV
energy without entropy = 374.88646609 energy(sigma->0) = 374.88429524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3138086E+03 (-0.3051319E+03)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4814.06281833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.13474526
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.02657108
eigenvalues EBANDS = -836.25396773
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.07456204 eV
energy without entropy = 61.04799096 energy(sigma->0) = 61.06570501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1181342E+03 (-0.1174023E+03)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4814.06281833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.13474526
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.06910636
eigenvalues EBANDS = -954.43069867
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.05963361 eV
energy without entropy = -57.12873997 energy(sigma->0) = -57.08266906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1276795E+02 (-0.1258849E+02)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4814.06281833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.13474526
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.06278590
eigenvalues EBANDS = -967.19232712
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.82758252 eV
energy without entropy = -69.89036842 energy(sigma->0) = -69.84851116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.2805146E+00 (-0.2786454E+00)
number of electron 61.9999972 magnetization
augmentation part 2.2128927 magnetization
Broyden mixing:
rms(total) = 0.15231E+01 rms(broyden)= 0.15227E+01
rms(prec ) = 0.16497E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4814.06281833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.13474526
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.06266490
eigenvalues EBANDS = -967.47272068
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.10809709 eV
energy without entropy = -70.17076199 energy(sigma->0) = -70.12898539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.6546169E+01 (-0.1114748E+01)
number of electron 61.9999972 magnetization
augmentation part 2.1577594 magnetization
Broyden mixing:
rms(total) = 0.83871E+00 rms(broyden)= 0.83848E+00
rms(prec ) = 0.88380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
1.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4852.96113841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 155.91099134
PAW double counting = 3730.32683539 -3746.16110781
entropy T*S EENTRO = 0.02353861
eigenvalues EBANDS = -923.24146422
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.56192771 eV
energy without entropy = -63.58546632 energy(sigma->0) = -63.56977392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1214089E+01 (-0.4761706E+00)
number of electron 61.9999973 magnetization
augmentation part 2.1898049 magnetization
Broyden mixing:
rms(total) = 0.38125E+00 rms(broyden)= 0.38116E+00
rms(prec ) = 0.39925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
1.0483 1.7469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4876.44249265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.99071934
PAW double counting = 4404.02594319 -4422.36415632
entropy T*S EENTRO = 0.02366854
eigenvalues EBANDS = -898.12193818
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34783870 eV
energy without entropy = -62.37150724 energy(sigma->0) = -62.35572821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1944775E+00 (-0.4913913E-01)
number of electron 61.9999973 magnetization
augmentation part 2.1619289 magnetization
Broyden mixing:
rms(total) = 0.16854E+00 rms(broyden)= 0.16850E+00
rms(prec ) = 0.18152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
2.1751 0.8438 1.4746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4885.73306830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.68535476
PAW double counting = 4715.34860925 -4735.35380824
entropy T*S EENTRO = 0.02346869
eigenvalues EBANDS = -887.66433475
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.15336120 eV
energy without entropy = -62.17682989 energy(sigma->0) = -62.16118410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.6138984E-01 (-0.1586824E-01)
number of electron 61.9999973 magnetization
augmentation part 2.1591387 magnetization
Broyden mixing:
rms(total) = 0.51846E-01 rms(broyden)= 0.51825E-01
rms(prec ) = 0.64816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
2.2843 1.3428 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4891.06601499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.11811534
PAW double counting = 4886.51704300 -4907.38170980
entropy T*S EENTRO = 0.02343494
eigenvalues EBANDS = -881.84325724
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.09197136 eV
energy without entropy = -62.11540630 energy(sigma->0) = -62.09978301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.5187624E-02 (-0.1514607E-02)
number of electron 61.9999973 magnetization
augmentation part 2.1627884 magnetization
Broyden mixing:
rms(total) = 0.31341E-01 rms(broyden)= 0.31339E-01
rms(prec ) = 0.42786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
2.4469 1.6879 0.9161 1.1768 1.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4893.03127570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.20304014
PAW double counting = 4900.46024918 -4921.41011920
entropy T*S EENTRO = 0.02349373
eigenvalues EBANDS = -879.87258927
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08678374 eV
energy without entropy = -62.11027747 energy(sigma->0) = -62.09461498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4773490E-02 (-0.9824387E-03)
number of electron 61.9999973 magnetization
augmentation part 2.1607013 magnetization
Broyden mixing:
rms(total) = 0.14853E-01 rms(broyden)= 0.14851E-01
rms(prec ) = 0.24127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5262
2.4475 2.4475 1.1887 1.1887 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4895.90081623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.27754540
PAW double counting = 4903.67707141 -4924.72833642
entropy T*S EENTRO = 0.02351684
eigenvalues EBANDS = -876.98095561
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.09155723 eV
energy without entropy = -62.11507407 energy(sigma->0) = -62.09939618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.7737315E-02 (-0.2587686E-03)
number of electron 61.9999973 magnetization
augmentation part 2.1610769 magnetization
Broyden mixing:
rms(total) = 0.94841E-02 rms(broyden)= 0.94834E-02
rms(prec ) = 0.16432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
2.6257 2.6257 1.4299 1.4299 0.9478 0.9478 1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4897.39012373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.28902523
PAW double counting = 4892.19932300 -4913.24599004
entropy T*S EENTRO = 0.02352271
eigenvalues EBANDS = -875.51546910
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.09929454 eV
energy without entropy = -62.12281726 energy(sigma->0) = -62.10713545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1079480E-01 (-0.3258357E-03)
number of electron 61.9999973 magnetization
augmentation part 2.1613362 magnetization
Broyden mixing:
rms(total) = 0.55466E-02 rms(broyden)= 0.55449E-02
rms(prec ) = 0.96450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7521
4.0196 2.5776 1.8306 1.2962 1.2962 0.9287 0.9287 1.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4899.18374474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.31759360
PAW double counting = 4889.00938758 -4910.06265938
entropy T*S EENTRO = 0.02354808
eigenvalues EBANDS = -873.75463188
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.11008934 eV
energy without entropy = -62.13363742 energy(sigma->0) = -62.11793870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.8862126E-02 (-0.1969769E-03)
number of electron 61.9999973 magnetization
augmentation part 2.1610586 magnetization
Broyden mixing:
rms(total) = 0.31526E-02 rms(broyden)= 0.31519E-02
rms(prec ) = 0.52994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7832
4.5522 2.5023 1.8612 1.8612 1.2240 1.2240 0.9564 0.9338 0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4900.43928257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.32563642
PAW double counting = 4884.72973789 -4905.77110219
entropy T*S EENTRO = 0.02355496
eigenvalues EBANDS = -872.52791338
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.11895147 eV
energy without entropy = -62.14250643 energy(sigma->0) = -62.12680312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.4672154E-02 (-0.5223684E-04)
number of electron 61.9999973 magnetization
augmentation part 2.1611995 magnetization
Broyden mixing:
rms(total) = 0.18989E-02 rms(broyden)= 0.18987E-02
rms(prec ) = 0.33573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8891
5.5267 2.4959 2.4959 1.7190 1.3085 1.3085 1.2392 0.9349 0.9349 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4900.83362779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.32434967
PAW double counting = 4886.18637385 -4907.22412042
entropy T*S EENTRO = 0.02355697
eigenvalues EBANDS = -872.14057329
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12362362 eV
energy without entropy = -62.14718059 energy(sigma->0) = -62.13147595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.3628024E-02 (-0.3934196E-04)
number of electron 61.9999973 magnetization
augmentation part 2.1612173 magnetization
Broyden mixing:
rms(total) = 0.11651E-02 rms(broyden)= 0.11650E-02
rms(prec ) = 0.19387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9940
6.3866 3.2850 2.4002 1.7467 1.7467 1.2256 1.2256 0.9377 0.9377 0.9181
1.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4901.09648903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.32035939
PAW double counting = 4887.23402293 -4908.26728394
entropy T*S EENTRO = 0.02355655
eigenvalues EBANDS = -871.88183494
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12725165 eV
energy without entropy = -62.15080820 energy(sigma->0) = -62.13510383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1930199E-02 (-0.1847139E-04)
number of electron 61.9999973 magnetization
augmentation part 2.1612509 magnetization
Broyden mixing:
rms(total) = 0.71493E-03 rms(broyden)= 0.71486E-03
rms(prec ) = 0.11109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0805
7.2796 3.6173 2.4043 2.4043 1.4379 1.4379 1.3051 1.3051 0.9323 0.9323
0.9232 0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4901.20245026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.31734336
PAW double counting = 4887.32667601 -4908.35898983
entropy T*S EENTRO = 0.02355306
eigenvalues EBANDS = -871.77573158
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12918185 eV
energy without entropy = -62.15273491 energy(sigma->0) = -62.13703287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.9409182E-03 (-0.6645969E-05)
number of electron 61.9999973 magnetization
augmentation part 2.1611923 magnetization
Broyden mixing:
rms(total) = 0.41170E-03 rms(broyden)= 0.41166E-03
rms(prec ) = 0.62603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1354
7.8650 4.1585 2.5902 2.4727 1.6035 1.6035 1.2538 1.2538 1.2442 0.9380
0.9380 0.9197 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4901.22607067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.31537376
PAW double counting = 4886.94938751 -4907.98272368
entropy T*S EENTRO = 0.02355142
eigenvalues EBANDS = -871.75005850
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13012277 eV
energy without entropy = -62.15367418 energy(sigma->0) = -62.13797324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3856834E-03 (-0.1940726E-05)
number of electron 61.9999973 magnetization
augmentation part 2.1612027 magnetization
Broyden mixing:
rms(total) = 0.26662E-03 rms(broyden)= 0.26661E-03
rms(prec ) = 0.38403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1609
8.1605 4.5403 2.6082 2.6082 2.0735 1.3066 1.3066 1.4022 1.3421 1.1942
0.9309 0.9309 0.9031 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4901.22543650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.31468370
PAW double counting = 4886.90935907 -4907.94271249
entropy T*S EENTRO = 0.02355004
eigenvalues EBANDS = -871.75036965
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13050845 eV
energy without entropy = -62.15405849 energy(sigma->0) = -62.13835846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.1696320E-03 (-0.5968344E-06)
number of electron 61.9999973 magnetization
augmentation part 2.1611893 magnetization
Broyden mixing:
rms(total) = 0.12892E-03 rms(broyden)= 0.12891E-03
rms(prec ) = 0.20975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2205
8.4593 5.2842 3.1034 2.4247 2.4247 1.5637 1.5637 1.2585 1.2585 1.1306
1.1306 0.9320 0.9320 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4901.21981818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.31394541
PAW double counting = 4886.82434087 -4907.85744672
entropy T*S EENTRO = 0.02354950
eigenvalues EBANDS = -871.75566635
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13067808 eV
energy without entropy = -62.15422758 energy(sigma->0) = -62.13852792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.8011076E-04 (-0.3453903E-06)
number of electron 61.9999973 magnetization
augmentation part 2.1611912 magnetization
Broyden mixing:
rms(total) = 0.97673E-04 rms(broyden)= 0.97664E-04
rms(prec ) = 0.13718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2492
8.6683 5.6073 3.4547 2.4592 2.4592 1.7841 1.7841 1.3070 1.3070 1.2134
1.2134 0.9319 0.9319 1.0431 0.9273 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4901.21897688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.31368221
PAW double counting = 4886.86515281 -4907.89826629
entropy T*S EENTRO = 0.02354920
eigenvalues EBANDS = -871.75631663
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13075819 eV
energy without entropy = -62.15430739 energy(sigma->0) = -62.13860793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.3405031E-04 (-0.1153971E-06)
number of electron 61.9999973 magnetization
augmentation part 2.1611877 magnetization
Broyden mixing:
rms(total) = 0.38141E-04 rms(broyden)= 0.38133E-04
rms(prec ) = 0.64471E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2857
8.8675 6.0372 3.9125 2.7075 2.2705 2.2705 1.7218 1.2948 1.2948 1.3811
1.2197 1.2197 0.9296 0.9296 0.9692 0.9157 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4901.22163270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.31367167
PAW double counting = 4886.89048483 -4907.92372487
entropy T*S EENTRO = 0.02354907
eigenvalues EBANDS = -871.75355763
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13079224 eV
energy without entropy = -62.15434132 energy(sigma->0) = -62.13864193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 57
total energy-change (2. order) :-0.1342803E-04 (-0.5193919E-07)
number of electron 61.9999973 magnetization
augmentation part 2.1611898 magnetization
Broyden mixing:
rms(total) = 0.41830E-04 rms(broyden)= 0.41827E-04
rms(prec ) = 0.52194E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3080
9.0039 6.2718 4.1885 2.7541 2.3890 2.3890 1.8548 1.8548 1.3283 1.3283
1.2786 1.2786 0.9318 0.9318 0.9854 0.9854 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4901.22288736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.31365812
PAW double counting = 4886.88954810 -4907.92269874
entropy T*S EENTRO = 0.02354902
eigenvalues EBANDS = -871.75239219
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13080567 eV
energy without entropy = -62.15435469 energy(sigma->0) = -62.13865534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.6312117E-05 (-0.1941884E-07)
number of electron 61.9999973 magnetization
augmentation part 2.1611898 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1659.15869018
-Hartree energ DENC = -4901.22286774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.31365997
PAW double counting = 4886.89370436 -4907.92692980
entropy T*S EENTRO = 0.02354900
eigenvalues EBANDS = -871.75234517
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13081198 eV
energy without entropy = -62.15436098 energy(sigma->0) = -62.13866165
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0178 1.0894 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -68.8517 2 -70.9188 3 -71.2830 4 -69.5874 5-113.8929
6 -60.6250 7 -59.1406 8 -58.8906 9 -42.6840 10 -42.9742
11 -42.3765 12 -42.3966 13 -51.3265 14 -42.1889 15 -42.1884
16 -42.6586
E-fermi : -5.4315 XC(G=0): -0.7878 alpha+bet : -0.3478
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.4385 2.00000
2 -28.3252 2.00000
3 -28.2853 2.00000
4 -28.1347 2.00000
5 -28.0837 2.00000
6 -20.4873 2.00000
7 -20.4378 2.00000
8 -20.0695 2.00000
9 -18.3804 2.00000
10 -17.7824 2.00000
11 -17.6814 2.00000
12 -14.6732 2.00000
13 -14.5079 2.00000
14 -11.8504 2.00000
15 -11.3221 2.00000
16 -10.6365 2.00000
17 -10.2330 2.00000
18 -9.9966 2.00000
19 -9.3859 2.00000
20 -9.0985 2.00000
21 -8.9487 2.00000
22 -8.2353 2.00000
23 -7.7713 2.00000
24 -7.6371 2.00000
25 -7.4697 2.00000
26 -7.2620 2.00000
27 -6.3395 2.00000
28 -6.1184 2.00001
29 -6.0807 2.00004
30 -5.6138 2.02664
31 -5.5889 1.97331
32 -4.0268 -0.00000
33 -3.6396 -0.00000
34 -2.7134 -0.00000
35 -1.7439 -0.00000
36 -0.6634 -0.00000
37 -0.3050 -0.00000
38 0.0841 0.00000
39 0.1098 0.00000
40 0.1873 0.00000
41 0.3917 0.00000
42 0.4951 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
37.594 39.057 -0.005 -0.009 -0.019 -0.006 -0.012 -0.025
39.057 40.580 -0.005 -0.010 -0.020 -0.006 -0.013 -0.026
-0.005 -0.005 8.571 0.002 0.004 11.083 0.003 0.005
-0.009 -0.010 0.002 8.573 0.008 0.003 11.085 0.010
-0.019 -0.020 0.004 0.008 8.586 0.005 0.010 11.102
-0.006 -0.006 11.083 0.003 0.005 14.354 0.003 0.006
-0.012 -0.013 0.003 11.085 0.010 0.003 14.357 0.013
-0.025 -0.026 0.005 0.010 11.102 0.006 0.013 14.378
0.006 0.006 -0.005 0.000 -0.001 -0.006 0.000 -0.002
0.003 0.004 -0.002 -0.001 0.000 -0.003 -0.002 0.000
-0.005 -0.005 0.001 -0.003 0.003 0.001 -0.003 0.004
0.012 0.013 0.000 -0.005 -0.002 0.000 -0.006 -0.003
0.012 0.012 0.001 0.000 -0.005 0.002 0.000 -0.006
total augmentation occupancy for first ion, spin component: 1
2.151 -0.546 0.268 0.526 1.042 -0.068 -0.114 -0.221 -0.015 -0.008 0.007 -0.022 -0.019
-0.546 0.878 -0.245 -0.474 -0.947 0.067 0.110 0.217 0.020 0.011 -0.011 0.033 0.029
0.268 -0.245 2.308 0.001 0.021 -0.207 -0.019 -0.040 -0.029 -0.013 0.005 -0.006 0.000
0.526 -0.474 0.001 2.354 0.018 -0.019 -0.246 -0.076 -0.007 -0.011 -0.011 -0.041 -0.012
1.042 -0.947 0.021 0.018 2.320 -0.040 -0.075 -0.339 -0.020 -0.007 0.020 -0.036 -0.045
-0.068 0.067 -0.207 -0.019 -0.040 0.023 0.007 0.014 0.004 0.002 -0.001 0.002 0.001
-0.114 0.110 -0.019 -0.246 -0.075 0.007 0.032 0.024 0.002 0.002 0.000 0.006 0.003
-0.221 0.217 -0.040 -0.076 -0.339 0.014 0.024 0.065 0.005 0.002 -0.004 0.008 0.009
-0.015 0.020 -0.029 -0.007 -0.020 0.004 0.002 0.005 0.001 0.000 -0.000 0.001 0.001
-0.008 0.011 -0.013 -0.011 -0.007 0.002 0.002 0.002 0.000 0.000 -0.000 0.000 0.000
0.007 -0.011 0.005 -0.011 0.020 -0.001 0.000 -0.004 -0.000 -0.000 0.000 -0.000 -0.001
-0.022 0.033 -0.006 -0.041 -0.036 0.002 0.006 0.008 0.001 0.000 -0.000 0.002 0.001
-0.019 0.029 0.000 -0.012 -0.045 0.001 0.003 0.009 0.001 0.000 -0.001 0.001 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.28400 5.28400 5.28400
Ewald 661.53490 421.33445 576.28848 93.25662 -39.52915 144.55617
Hartree 1855.31894 1479.60311 1566.29885 107.27993 -18.91182 118.88499
E(xc) -244.54878 -244.05252 -243.90699 -0.02116 -0.05273 0.22376
Local -3430.66357 -2813.28360 -3046.24325 -200.51391 60.68160 -257.53951
n-local 233.61386 240.58072 266.54342 -2.49868 5.22108 -4.51408
augment 161.00772 159.42010 144.29145 1.02982 -3.58849 2.80808
Kinetic 752.10878 751.39790 756.35940 -2.21009 1.91227 -11.43351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3441437 0.2841570 24.9153695 -3.6774745 5.7327811 -7.0141038
in kB -2.0534229 0.0919737 8.0644121 -1.1902962 1.8555418 -2.2702703
external PRESSURE = 2.0343210 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 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
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+03 -.705E+02 -.111E+03 0.196E+03 0.706E+02 0.111E+03 -.176E+01 -.355E+00 -.978E+00 -.206E-03 0.295E-04 -.187E-04
-.101E+03 0.292E+03 0.484E+02 0.102E+03 -.294E+03 -.488E+02 -.136E+01 0.203E+01 0.105E+00 -.160E-03 0.289E-03 0.112E-03
-.274E+01 -.168E+03 0.250E+03 0.292E+01 0.169E+03 -.253E+03 -.418E+00 -.160E+01 0.234E+01 -.768E-04 0.155E-04 0.265E-03
-.651E+02 -.103E+03 -.712E+02 0.657E+02 0.103E+03 0.716E+02 -.211E+01 -.147E+01 -.162E+01 0.234E-03 0.717E-04 0.867E-04
0.125E+03 -.162E+02 -.187E+02 -.125E+03 0.139E+02 0.110E+02 0.400E+01 -.254E+01 -.156E+02 -.250E-03 0.180E-03 0.436E-03
0.813E+01 -.770E+02 -.211E+01 -.109E+02 0.764E+02 0.245E+01 0.221E+01 0.538E+00 0.587E+00 -.845E-05 -.185E-04 0.419E-04
0.204E+02 0.382E+02 0.127E+03 -.188E+02 -.383E+02 -.128E+03 0.129E+00 0.534E+00 0.128E+01 -.584E-04 -.107E-04 0.362E-04
0.627E+02 0.723E+02 -.984E+02 -.617E+02 -.724E+02 0.998E+02 0.812E-01 0.507E+00 -.146E+01 -.235E-04 0.726E-05 0.189E-04
0.477E+02 -.597E+02 0.297E+01 -.508E+02 0.648E+02 -.283E+01 0.351E+01 -.470E+01 0.121E+00 -.180E-04 0.192E-04 0.400E-05
0.604E+02 0.277E+02 0.343E+02 -.661E+02 -.300E+02 -.357E+02 0.508E+01 0.212E+01 0.142E+01 -.172E-04 -.200E-05 0.182E-05
-.340E+02 0.540E+02 0.209E+02 0.378E+02 -.584E+02 -.211E+02 -.368E+01 0.425E+01 0.351E-01 -.230E-05 0.503E-06 0.609E-05
-.818E+01 -.345E+02 0.607E+02 0.975E+01 0.384E+02 -.651E+02 -.146E+01 -.374E+01 0.411E+01 -.802E-05 0.505E-05 0.622E-05
0.198E+02 -.294E+02 -.128E+03 -.230E+02 0.368E+02 0.159E+03 0.181E+00 -.169E+01 -.740E+01 -.183E-04 0.790E-05 -.158E-04
0.167E+02 -.171E+02 -.683E+02 -.170E+02 0.201E+02 0.741E+02 0.231E+00 -.271E+01 -.527E+01 -.348E-05 0.312E-06 0.846E-05
-.279E+02 0.596E+02 -.212E+02 0.316E+02 -.640E+02 0.217E+02 -.365E+01 0.423E+01 -.569E+00 -.487E-05 0.126E-04 0.975E-05
0.666E+02 0.341E+02 -.402E+01 -.724E+02 -.366E+02 0.274E+01 0.513E+01 0.225E+01 0.102E+01 -.583E-05 0.453E-05 0.655E-05
-----------------------------------------------------------------------------------------------
-.610E+01 0.235E+01 0.219E+02 0.568E-13 -.178E-12 0.799E-14 0.611E+01 -.236E+01 -.218E+02 -.627E-03 0.613E-03 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.93368 9.16133 7.95870 -1.235985 -0.248125 -0.691125
11.18340 6.10827 6.21222 -0.231176 -0.375160 -0.309273
10.33841 9.68190 4.54691 -0.236394 -0.210761 0.172509
4.50511 9.51911 8.14400 -1.496184 -1.015612 -1.153095
10.30320 8.35160 6.61712 4.692969 -4.806495 -23.274806
2.49495 8.33284 7.10933 -0.613459 0.001575 0.924473
2.55105 7.69219 5.76432 1.721028 0.452674 0.191417
2.12342 7.38566 8.21798 1.069547 0.381466 -0.071193
1.84231 9.21108 7.08660 0.454474 0.434676 0.256614
1.57092 7.29691 5.51949 -0.654864 -0.153976 0.066924
3.26003 6.85845 5.76081 0.078124 -0.186539 -0.150011
2.82107 8.40279 4.98590 0.111264 0.162949 -0.310829
10.20560 8.60854 7.73578 -3.007749 5.663865 24.125408
2.06928 7.88291 9.17298 -0.063718 0.309255 0.553889
2.83242 6.55667 8.30974 0.091858 -0.139643 -0.074404
1.14847 6.96844 8.00031 -0.679734 -0.270150 -0.256499
-----------------------------------------------------------------------------------
total drift: 0.003524 -0.006504 0.041755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.1308119825 eV
energy without entropy= -62.1543609806 energy(sigma->0) = -62.13866165
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 1.443 2.782 0.002 4.227
2 1.447 2.807 0.013 4.267
3 1.449 2.790 0.012 4.251
4 1.447 2.750 0.003 4.200
5 1.071 1.163 9.978 12.213
6 0.689 1.335 0.028 2.052
7 0.677 1.531 0.027 2.234
8 0.677 1.530 0.027 2.234
9 0.166 0.002 0.000 0.168
10 0.164 0.002 0.000 0.166
11 0.165 0.002 0.000 0.167
12 0.166 0.002 0.000 0.168
13 0.216 0.004 0.000 0.221
14 0.168 0.002 0.000 0.171
15 0.165 0.002 0.000 0.167
16 0.166 0.002 0.000 0.168
--------------------------------------------------
tot 10.28 16.71 10.09 37.07
total amount of memory used by VASP MPI-rank0 279495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1891. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 248. kBytes
wavefun : 20184. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 184.145
User time (sec): 168.117
System time (sec): 16.028
Elapsed time (sec): 185.549
Maximum memory used (kb): 875208.
Average memory used (kb): N/A
Minor page faults: 276284
Major page faults: 0
Voluntary context switches: 7287