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 22:07:08
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 0.556 0.609 0.531-
2 0.461 0.418 0.421- 5 2.44
3 0.421 0.654 0.307- 5 2.46
4 0.233 0.643 0.555-
5 0.413 0.563 0.442- 13 1.58 2 2.44 3 2.46
6 0.132 0.550 0.468- 9 1.09 7 1.49 8 1.50
7 0.129 0.504 0.380- 10 1.08 12 1.09 11 1.09 6 1.49
8 0.117 0.491 0.545- 14 1.07 16 1.08 15 1.09 6 1.50
9 0.104 0.611 0.466- 6 1.09
10 0.084 0.480 0.369- 7 1.08
11 0.160 0.447 0.378- 7 1.09
12 0.140 0.549 0.325- 7 1.09
13 0.450 0.589 0.528- 5 1.58
14 0.118 0.526 0.608- 8 1.07
15 0.147 0.434 0.551- 8 1.09
16 0.071 0.466 0.536- 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)
0.556378460 0.609163520 0.531285380
0.460745670 0.417934120 0.421461410
0.420571900 0.654312620 0.306543920
0.233303590 0.642556810 0.554699190
0.412770320 0.563077780 0.442163630
0.131870570 0.550242890 0.467562120
0.129257740 0.504424580 0.379725920
0.116644160 0.490954140 0.545233080
0.103880790 0.610522240 0.466406430
0.083575500 0.480253490 0.368655150
0.159831880 0.446959480 0.378461930
0.140185660 0.549096590 0.325009110
0.450207780 0.589317290 0.527974440
0.117990090 0.526234050 0.607544600
0.147251440 0.433739920 0.550646280
0.071140400 0.465789890 0.536105960
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)
0.55637846 0.60916352 0.53128538
0.46074567 0.41793412 0.42146141
0.42057190 0.65431262 0.30654392
0.23330359 0.64255681 0.55469919
0.41277032 0.56307778 0.44216363
0.13187057 0.55024289 0.46756212
0.12925774 0.50442458 0.37972592
0.11664416 0.49095414 0.54523308
0.10388079 0.61052224 0.46640643
0.08357550 0.48025349 0.36865515
0.15983188 0.44695948 0.37846193
0.14018566 0.54909659 0.32500911
0.45020778 0.58931729 0.52797444
0.11799009 0.52623405 0.60754460
0.14725144 0.43373992 0.55064628
0.07114040 0.46578989 0.53610596
position of ions in cartesian coordinates (Angst):
12.24032612 9.13745280 7.96928070
10.13640474 6.26901180 6.32192115
9.25258180 9.81468930 4.59815880
5.13267898 9.63835215 8.32048785
9.08094704 8.44616670 6.63245445
2.90115254 8.25364335 7.01343180
2.84367028 7.56636870 5.69588880
2.56617152 7.36431210 8.17849620
2.28537738 9.15783360 6.99609645
1.83866100 7.20380235 5.52982725
3.51630136 6.70439220 5.67692895
3.08408452 8.23644885 4.87513665
9.90457116 8.83975935 7.91961660
2.59578198 7.89351075 9.11316900
3.23953168 6.50609880 8.25969420
1.56508880 6.98684835 8.04158940
--------------------------------------------------------------------------------------------------------
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 279507. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1903. 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 1504
Maximum index for augmentation-charges 2019 (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) : 0.3665996E+03 (-0.1505627E+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 = 1816.31994577
-Hartree energ DENC = -4989.77119531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.22792652
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01247090
eigenvalues EBANDS = -511.26091086
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.59957860 eV
energy without entropy = 366.58710770 energy(sigma->0) = 366.59542164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3094802E+03 (-0.3003001E+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 = 1816.31994577
-Hartree energ DENC = -4989.77119531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.22792652
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01230464
eigenvalues EBANDS = -820.74098868
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 57.11933452 eV
energy without entropy = 57.10702988 energy(sigma->0) = 57.11523298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1168988E+03 (-0.1158944E+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 = 1816.31994577
-Hartree energ DENC = -4989.77119531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.22792652
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.02921640
eigenvalues EBANDS = -937.65669326
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77945830 eV
energy without entropy = -59.80867470 energy(sigma->0) = -59.78919710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1241411E+02 (-0.1224240E+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 = 1816.31994577
-Hartree energ DENC = -4989.77119531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.22792652
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.05590730
eigenvalues EBANDS = -950.09749411
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.19356825 eV
energy without entropy = -72.24947555 energy(sigma->0) = -72.21220401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2988179E+00 (-0.2975636E+00)
number of electron 61.9999946 magnetization
augmentation part 2.3232278 magnetization
Broyden mixing:
rms(total) = 0.14377E+01 rms(broyden)= 0.14374E+01
rms(prec ) = 0.15738E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -4989.77119531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.22792652
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.05705689
eigenvalues EBANDS = -950.39746164
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.49238618 eV
energy without entropy = -72.54944307 energy(sigma->0) = -72.51140514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.5980202E+01 (-0.1334223E+01)
number of electron 61.9999945 magnetization
augmentation part 2.1952633 magnetization
Broyden mixing:
rms(total) = 0.82615E+00 rms(broyden)= 0.82570E+00
rms(prec ) = 0.87334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
1.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5027.48188739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 155.02316913
PAW double counting = 3646.48454948 -3660.03928422
entropy T*S EENTRO = 0.02845850
eigenvalues EBANDS = -910.22886231
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.51218383 eV
energy without entropy = -66.54064233 energy(sigma->0) = -66.52167000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.9584919E+00 (-0.3128472E+00)
number of electron 61.9999947 magnetization
augmentation part 2.2692548 magnetization
Broyden mixing:
rms(total) = 0.44933E+00 rms(broyden)= 0.44923E+00
rms(prec ) = 0.47601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
0.7630 1.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5046.23907127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 156.58523125
PAW double counting = 4157.34254295 -4172.18404604
entropy T*S EENTRO = 0.03685435
eigenvalues EBANDS = -890.79687609
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.55369190 eV
energy without entropy = -65.59054624 energy(sigma->0) = -65.56597668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.2747096E+00 (-0.5697694E-01)
number of electron 61.9999946 magnetization
augmentation part 2.2212037 magnetization
Broyden mixing:
rms(total) = 0.20731E+00 rms(broyden)= 0.20720E+00
rms(prec ) = 0.22365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
2.1682 1.4003 0.6527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5060.52837411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.55233839
PAW double counting = 4518.68710692 -4534.61090556
entropy T*S EENTRO = 0.02390335
eigenvalues EBANDS = -876.10472425
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.27898228 eV
energy without entropy = -65.30288562 energy(sigma->0) = -65.28695006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.8786670E-01 (-0.2064604E-01)
number of electron 61.9999947 magnetization
augmentation part 2.2256485 magnetization
Broyden mixing:
rms(total) = 0.47063E-01 rms(broyden)= 0.47034E-01
rms(prec ) = 0.60951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
2.3251 1.3516 0.8540 0.6586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5067.34011171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.09927789
PAW double counting = 4726.15752692 -4742.80286909
entropy T*S EENTRO = 0.02437142
eigenvalues EBANDS = -869.03098399
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.19111558 eV
energy without entropy = -65.21548700 energy(sigma->0) = -65.19923938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.4224290E-02 (-0.1725298E-02)
number of electron 61.9999947 magnetization
augmentation part 2.2268413 magnetization
Broyden mixing:
rms(total) = 0.33099E-01 rms(broyden)= 0.33094E-01
rms(prec ) = 0.45027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
2.3566 0.6553 1.4881 1.1901 1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5069.51842889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.19734665
PAW double counting = 4752.29638861 -4768.99923714
entropy T*S EENTRO = 0.02412133
eigenvalues EBANDS = -866.88875482
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.18689129 eV
energy without entropy = -65.21101261 energy(sigma->0) = -65.19493173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2719965E-02 (-0.9251444E-03)
number of electron 61.9999947 magnetization
augmentation part 2.2240202 magnetization
Broyden mixing:
rms(total) = 0.16704E-01 rms(broyden)= 0.16702E-01
rms(prec ) = 0.28737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
2.3470 2.3470 1.1472 1.1472 0.6548 0.7805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5072.13662783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.24096149
PAW double counting = 4754.01053686 -4770.75877143
entropy T*S EENTRO = 0.02412589
eigenvalues EBANDS = -864.27150920
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.18961125 eV
energy without entropy = -65.21373714 energy(sigma->0) = -65.19765321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3533860E-02 (-0.5966485E-03)
number of electron 61.9999947 magnetization
augmentation part 2.2240532 magnetization
Broyden mixing:
rms(total) = 0.13003E-01 rms(broyden)= 0.13001E-01
rms(prec ) = 0.20526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
2.4069 2.4069 1.2270 1.2270 0.6620 0.7774 0.7774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5074.14026459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.27567352
PAW double counting = 4749.03486304 -4765.76215488
entropy T*S EENTRO = 0.02402050
eigenvalues EBANDS = -862.32695568
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.19314511 eV
energy without entropy = -65.21716561 energy(sigma->0) = -65.20115194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4136246E-02 (-0.1778423E-03)
number of electron 61.9999947 magnetization
augmentation part 2.2249291 magnetization
Broyden mixing:
rms(total) = 0.80564E-02 rms(broyden)= 0.80546E-02
rms(prec ) = 0.15120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
3.0360 2.5008 1.4273 1.2618 1.2618 0.9605 0.6476 0.6874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5075.11131006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.28179889
PAW double counting = 4745.32002593 -4762.05470416
entropy T*S EENTRO = 0.02405091
eigenvalues EBANDS = -861.35881583
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.19728136 eV
energy without entropy = -65.22133227 energy(sigma->0) = -65.20529833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7637518E-02 (-0.2797781E-03)
number of electron 61.9999947 magnetization
augmentation part 2.2248462 magnetization
Broyden mixing:
rms(total) = 0.44370E-02 rms(broyden)= 0.44351E-02
rms(prec ) = 0.85735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
3.7505 2.5728 1.7239 1.2368 1.2368 1.2400 0.8789 0.6727 0.6493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5077.12500946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.31135618
PAW double counting = 4742.21712526 -4758.93682813
entropy T*S EENTRO = 0.02403075
eigenvalues EBANDS = -859.39726645
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.20491887 eV
energy without entropy = -65.22894962 energy(sigma->0) = -65.21292912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.6446049E-02 (-0.1283081E-03)
number of electron 61.9999947 magnetization
augmentation part 2.2250910 magnetization
Broyden mixing:
rms(total) = 0.32395E-02 rms(broyden)= 0.32380E-02
rms(prec ) = 0.52279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
4.7069 2.6341 2.3280 1.6197 1.2758 1.2758 0.9262 0.9262 0.6747 0.6454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5078.26480003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.31727654
PAW double counting = 4739.70295007 -4756.41287919
entropy T*S EENTRO = 0.02407295
eigenvalues EBANDS = -858.27965823
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.21136492 eV
energy without entropy = -65.23543787 energy(sigma->0) = -65.21938924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4793617E-02 (-0.6982723E-04)
number of electron 61.9999947 magnetization
augmentation part 2.2251889 magnetization
Broyden mixing:
rms(total) = 0.17543E-02 rms(broyden)= 0.17538E-02
rms(prec ) = 0.26746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
5.9545 2.6203 2.6203 1.5667 1.5667 1.2489 1.2489 0.9297 0.9297 0.6746
0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5078.86545047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.31709077
PAW double counting = 4740.79727631 -4757.50110886
entropy T*S EENTRO = 0.02412269
eigenvalues EBANDS = -857.68976195
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.21615854 eV
energy without entropy = -65.24028123 energy(sigma->0) = -65.22419944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2212899E-02 (-0.2386121E-04)
number of electron 61.9999947 magnetization
augmentation part 2.2252756 magnetization
Broyden mixing:
rms(total) = 0.10100E-02 rms(broyden)= 0.10098E-02
rms(prec ) = 0.15313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
7.0374 3.1945 2.3267 2.3267 1.6072 1.2668 1.2668 1.1565 0.8859 0.8859
0.6761 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5079.06256180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.31499615
PAW double counting = 4741.11515552 -4757.81383926
entropy T*S EENTRO = 0.02415116
eigenvalues EBANDS = -857.49794619
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.21837144 eV
energy without entropy = -65.24252260 energy(sigma->0) = -65.22642183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1331729E-02 (-0.1000792E-04)
number of electron 61.9999947 magnetization
augmentation part 2.2252064 magnetization
Broyden mixing:
rms(total) = 0.59644E-03 rms(broyden)= 0.59633E-03
rms(prec ) = 0.88876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9703
7.6093 3.6177 2.4136 2.4136 1.4629 1.4629 1.2689 1.2689 0.6475 0.6771
0.9616 0.9616 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5079.08172522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.31052647
PAW double counting = 4741.05754660 -4757.75633292
entropy T*S EENTRO = 0.02416428
eigenvalues EBANDS = -857.47555535
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.21970317 eV
energy without entropy = -65.24386745 energy(sigma->0) = -65.22775793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.4458947E-03 (-0.2732661E-05)
number of electron 61.9999947 magnetization
augmentation part 2.2251962 magnetization
Broyden mixing:
rms(total) = 0.37709E-03 rms(broyden)= 0.37708E-03
rms(prec ) = 0.56058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0546
8.1997 4.1036 2.4857 2.4857 2.1900 1.5874 1.2591 1.2591 1.1414 0.6475
0.6772 0.9001 0.9001 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5079.06895669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.30949424
PAW double counting = 4741.18202258 -4757.88094785
entropy T*S EENTRO = 0.02417173
eigenvalues EBANDS = -857.48760604
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.22014906 eV
energy without entropy = -65.24432080 energy(sigma->0) = -65.22820631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.3516186E-03 (-0.2331643E-05)
number of electron 61.9999947 magnetization
augmentation part 2.2251730 magnetization
Broyden mixing:
rms(total) = 0.18992E-03 rms(broyden)= 0.18990E-03
rms(prec ) = 0.29705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0322
8.0557 4.6637 2.6276 2.6276 2.1565 1.4268 1.4268 1.2559 1.2559 0.6474
0.6770 0.9323 0.9323 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5079.04915230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.30816474
PAW double counting = 4741.08476322 -4757.78471522
entropy T*S EENTRO = 0.02417359
eigenvalues EBANDS = -857.50540771
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.22050068 eV
energy without entropy = -65.24467428 energy(sigma->0) = -65.22855855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.8300742E-04 (-0.2248205E-06)
number of electron 61.9999947 magnetization
augmentation part 2.2251791 magnetization
Broyden mixing:
rms(total) = 0.13687E-03 rms(broyden)= 0.13687E-03
rms(prec ) = 0.21359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1026
8.4283 5.1350 3.0396 2.5136 2.1277 2.1277 1.5096 1.2503 1.2503 1.2883
0.6475 0.6771 0.9556 0.9556 0.8676 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5079.04434940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.30789792
PAW double counting = 4741.09915795 -4757.79932677
entropy T*S EENTRO = 0.02417265
eigenvalues EBANDS = -857.50980902
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.22058369 eV
energy without entropy = -65.24475634 energy(sigma->0) = -65.22864124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.7639006E-04 (-0.2753620E-06)
number of electron 61.9999947 magnetization
augmentation part 2.2251693 magnetization
Broyden mixing:
rms(total) = 0.73201E-04 rms(broyden)= 0.73197E-04
rms(prec ) = 0.11161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1455
8.5393 5.7951 3.5181 2.5005 2.5005 2.0285 1.5266 1.5266 1.2438 1.2438
0.6475 0.6771 1.0274 1.0274 0.9029 0.8842 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5079.04137552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.30755360
PAW double counting = 4741.09501931 -4757.79541613
entropy T*S EENTRO = 0.02417174
eigenvalues EBANDS = -857.51228606
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.22066008 eV
energy without entropy = -65.24483183 energy(sigma->0) = -65.22871733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 57
total energy-change (2. order) :-0.2552234E-04 (-0.8976894E-07)
number of electron 61.9999947 magnetization
augmentation part 2.2251626 magnetization
Broyden mixing:
rms(total) = 0.41687E-04 rms(broyden)= 0.41684E-04
rms(prec ) = 0.62080E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1918
8.6902 6.3711 3.9303 2.7458 2.4038 1.9795 1.9795 1.4137 1.4137 1.2552
1.2552 0.6475 0.6771 1.0329 0.9688 0.9188 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5079.04014285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.30752417
PAW double counting = 4741.11440711 -4757.81486506
entropy T*S EENTRO = 0.02417145
eigenvalues EBANDS = -857.51345339
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.22068560 eV
energy without entropy = -65.24485705 energy(sigma->0) = -65.22874275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.1085740E-04 (-0.3889451E-07)
number of electron 61.9999947 magnetization
augmentation part 2.2251607 magnetization
Broyden mixing:
rms(total) = 0.22641E-04 rms(broyden)= 0.22638E-04
rms(prec ) = 0.34137E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2463
8.8666 7.0409 4.4425 2.8754 2.4179 2.4179 1.8982 1.5330 1.5330 1.2506
1.2506 0.6475 0.6771 1.0922 1.0922 0.8748 0.8748 0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5079.04004799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.30750824
PAW double counting = 4741.09903863 -4757.79942191
entropy T*S EENTRO = 0.02417085
eigenvalues EBANDS = -857.51361725
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.22069646 eV
energy without entropy = -65.24486731 energy(sigma->0) = -65.22875341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 57
total energy-change (2. order) :-0.4983016E-05 (-0.2324176E-07)
number of electron 61.9999947 magnetization
augmentation part 2.2251607 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1816.31994577
-Hartree energ DENC = -5079.04065287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.30753245
PAW double counting = 4741.10396383 -4757.80430974
entropy T*S EENTRO = 0.02417047
eigenvalues EBANDS = -857.51307855
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.22070144 eV
energy without entropy = -65.24487191 energy(sigma->0) = -65.22875826
--------------------------------------------------------------------------------------------------------
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 -69.0775 2 -70.4908 3 -70.8087 4 -69.6729 5-112.6998
6 -61.2568 7 -59.6738 8 -59.3709 9 -43.2632 10 -43.6440
11 -42.8916 12 -42.9066 13 -43.3239 14 -42.6159 15 -42.6550
16 -43.2821
E-fermi : -5.4613 XC(G=0): -0.7841 alpha+bet : -0.3478
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2476 2.00000
2 -27.1598 2.00000
3 -27.1401 2.00000
4 -27.0707 2.00000
5 -27.0037 2.00000
6 -20.9552 2.00000
7 -20.0487 2.00000
8 -19.6531 2.00000
9 -18.4333 2.00000
10 -18.1931 2.00000
11 -17.8872 2.00000
12 -15.1956 2.00000
13 -13.1033 2.00000
14 -12.3694 2.00000
15 -11.8039 2.00000
16 -11.1416 2.00000
17 -10.4961 2.00000
18 -9.5964 2.00000
19 -9.4916 2.00000
20 -9.4180 2.00000
21 -8.8480 2.00000
22 -7.8484 2.00000
23 -7.4078 2.00000
24 -7.2402 2.00000
25 -7.0963 2.00000
26 -7.0308 2.00000
27 -6.3522 2.00000
28 -6.1651 2.00001
29 -6.0922 2.00008
30 -5.6520 2.03927
31 -5.6142 1.96092
32 -4.8749 -0.00027
33 -4.7358 -0.00000
34 -1.9467 -0.00000
35 -1.3215 -0.00000
36 -0.8991 -0.00000
37 -0.2678 -0.00000
38 -0.1240 0.00000
39 -0.0592 0.00000
40 0.2095 0.00000
41 0.2746 0.00000
42 0.4053 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
37.686 39.153 -0.001 -0.002 -0.012 -0.001 -0.003 -0.015
39.153 40.679 -0.001 -0.002 -0.012 -0.001 -0.003 -0.016
-0.001 -0.001 8.584 0.001 0.003 11.099 0.001 0.003
-0.002 -0.002 0.001 8.581 0.002 0.001 11.096 0.003
-0.012 -0.012 0.003 0.002 8.612 0.003 0.003 11.135
-0.001 -0.001 11.099 0.001 0.003 14.375 0.002 0.004
-0.003 -0.003 0.001 11.096 0.003 0.002 14.371 0.004
-0.015 -0.016 0.003 0.003 11.135 0.004 0.004 14.421
0.004 0.004 -0.003 -0.000 -0.000 -0.004 -0.000 -0.000
0.002 0.002 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000
-0.015 -0.015 0.000 -0.001 0.001 0.000 -0.001 0.002
0.004 0.004 -0.000 -0.003 -0.001 -0.000 -0.004 -0.001
0.022 0.023 0.000 -0.000 -0.002 0.000 -0.000 -0.003
total augmentation occupancy for first ion, spin component: 1
2.304 -0.551 0.088 0.135 0.778 -0.037 -0.034 -0.219 -0.009 -0.002 0.010 -0.008 -0.019
-0.551 0.757 -0.080 -0.126 -0.691 0.035 0.035 0.202 0.012 0.003 -0.021 0.011 0.037
0.088 -0.080 2.211 -0.018 -0.016 -0.146 -0.000 -0.016 -0.014 -0.004 0.003 -0.000 -0.002
0.135 -0.126 -0.018 2.296 -0.004 -0.000 -0.166 -0.017 -0.000 -0.003 -0.005 -0.019 -0.002
0.778 -0.691 -0.016 -0.004 1.928 -0.015 -0.017 -0.265 -0.010 -0.000 0.022 -0.009 -0.041
-0.037 0.035 -0.146 -0.000 -0.015 0.013 0.002 0.008 0.002 0.001 -0.001 0.001 0.001
-0.034 0.035 -0.000 -0.166 -0.017 0.002 0.014 0.007 0.001 0.000 -0.000 0.002 0.001
-0.219 0.202 -0.016 -0.017 -0.265 0.008 0.007 0.062 0.003 0.000 -0.006 0.003 0.011
-0.009 0.012 -0.014 -0.000 -0.010 0.002 0.001 0.003 0.000 0.000 -0.000 0.000 0.000
-0.002 0.003 -0.004 -0.003 -0.000 0.001 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.010 -0.021 0.003 -0.005 0.022 -0.001 -0.000 -0.006 -0.000 -0.000 0.001 -0.000 -0.001
-0.008 0.011 -0.000 -0.019 -0.009 0.001 0.002 0.003 0.000 0.000 -0.000 0.000 0.000
-0.019 0.037 -0.002 -0.002 -0.041 0.001 0.001 0.011 0.000 -0.000 -0.001 0.000 0.002
------------------------ 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 741.70456 483.80781 590.80673 52.81699 -74.32930 81.96177
Hartree 1884.83193 1548.27303 1645.93641 80.52263 -30.62022 52.01250
E(xc) -243.38776 -243.09926 -243.01832 -0.09785 -0.09419 0.25232
Local -3521.59367 -2938.80935 -3150.48660 -132.18001 103.39506 -128.16705
n-local 233.33228 239.10695 244.20773 -0.91614 0.28125 2.78930
augment 157.41195 156.34288 153.48966 -0.10764 -0.87028 -1.02142
Kinetic 737.40314 750.38022 757.00200 -2.05288 3.00813 -8.56450
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0135685 1.2862861 3.2216167 -2.0148974 0.7704385 -0.7370787
in kB -1.6227527 0.4163350 1.0427477 -0.6521662 0.2493695 -0.2385719
external PRESSURE = -0.0545566 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
-----------------------------------------------------------------------------------------------
-.192E+03 -.514E+02 -.829E+02 0.192E+03 0.514E+02 0.829E+02 -.147E+01 -.705E-01 -.129E+00 0.139E-05 0.169E-04 0.279E-04
-.128E+03 0.290E+03 0.415E+02 0.130E+03 -.292E+03 -.418E+02 -.118E+01 0.130E+01 -.169E+00 0.170E-04 0.252E-04 0.466E-04
-.298E+02 -.175E+03 0.253E+03 0.301E+02 0.177E+03 -.255E+03 -.332E+00 -.118E+01 0.161E+01 0.703E-05 0.371E-04 0.589E-04
0.289E+01 -.101E+03 -.884E+02 -.271E+01 0.102E+03 0.888E+02 -.115E+01 -.116E+01 -.142E+01 0.667E-04 0.270E-04 0.434E-04
0.117E+03 -.269E+02 -.761E+02 -.121E+03 0.290E+02 0.854E+02 0.278E+01 -.246E+01 -.110E+02 0.455E-03 0.553E-05 0.934E-04
0.550E+01 -.814E+02 -.202E+00 -.858E+01 0.809E+02 0.961E+00 0.122E+01 -.128E+00 0.587E-01 -.379E-04 0.118E-03 0.437E-04
0.394E+02 0.414E+02 0.123E+03 -.376E+02 -.416E+02 -.124E+03 0.456E+00 0.741E+00 0.149E+01 -.561E-04 -.164E-04 -.561E-04
0.675E+02 0.662E+02 -.101E+03 -.662E+02 -.663E+02 0.103E+03 0.250E+00 0.625E+00 -.186E+01 -.880E-04 -.322E-04 0.116E-04
0.466E+02 -.609E+02 0.276E+01 -.493E+02 0.664E+02 -.257E+01 0.338E+01 -.483E+01 0.937E-01 -.436E-05 -.280E-05 0.126E-05
0.658E+02 0.267E+02 0.296E+02 -.719E+02 -.288E+02 -.305E+02 0.527E+01 0.198E+01 0.104E+01 -.423E-04 -.144E-04 -.161E-04
-.275E+02 0.564E+02 0.213E+02 0.311E+02 -.611E+02 -.216E+02 -.352E+01 0.443E+01 0.125E+00 0.149E-04 -.312E-04 -.149E-04
-.259E+01 -.319E+02 0.624E+02 0.400E+01 0.356E+02 -.672E+02 -.132E+01 -.355E+01 0.438E+01 -.304E-05 0.123E-04 -.293E-04
-.299E+02 -.227E+02 -.733E+02 0.333E+02 0.245E+02 0.782E+02 -.130E+01 -.548E+00 -.215E+01 0.248E-04 0.459E-05 0.173E-04
0.144E+02 -.193E+02 -.678E+02 -.142E+02 0.227E+02 0.737E+02 -.251E+00 -.294E+01 -.525E+01 -.146E-04 -.243E-05 0.963E-05
-.238E+02 0.604E+02 -.213E+02 0.274E+02 -.650E+02 0.217E+02 -.350E+01 0.439E+01 -.534E+00 -.369E-05 -.123E-04 0.736E-05
0.701E+02 0.311E+02 -.936E+01 -.763E+02 -.335E+02 0.850E+01 0.533E+01 0.207E+01 0.571E+00 -.203E-04 -.485E-05 0.474E-05
-----------------------------------------------------------------------------------------------
-.465E+01 0.134E+01 0.132E+02 -.568E-13 0.568E-13 0.533E-14 0.466E+01 -.135E+01 -.132E+02 0.317E-03 0.130E-03 0.249E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.24033 9.13745 7.96928 -1.154957 -0.100704 -0.118530
10.13640 6.26901 6.32192 0.005974 -0.910988 -0.439206
9.25258 9.81469 4.59816 -0.113735 0.135242 -0.346308
5.13268 9.63835 8.32049 -0.974408 -0.835526 -1.020525
9.08095 8.44617 6.63245 -0.972486 -0.299448 -1.742520
2.90115 8.25364 7.01343 -1.853954 -0.626368 0.818272
2.84367 7.56637 5.69589 2.184832 0.545847 0.159733
2.56617 7.36431 8.17850 1.577850 0.542780 -0.176224
2.28538 9.15783 6.99610 0.704299 0.618446 0.283594
1.83866 7.20380 5.52983 -0.831202 -0.159931 0.140044
3.51630 6.70439 5.67693 0.056348 -0.252910 -0.160696
3.08408 8.23645 4.87514 0.093362 0.183907 -0.382451
9.90457 8.83976 7.91962 2.093598 1.234710 2.717087
2.59578 7.89351 9.11317 -0.020230 0.406784 0.651910
3.23953 6.50610 8.25969 0.083339 -0.193344 -0.090423
1.56509 6.98685 8.04159 -0.878631 -0.288496 -0.293756
-----------------------------------------------------------------------------------
total drift: 0.015107 -0.004877 -0.006056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -65.2207014430 eV
energy without entropy= -65.2448719089 energy(sigma->0) = -65.22875826
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.449 2.749 0.002 4.200
2 1.446 2.818 0.012 4.277
3 1.448 2.803 0.012 4.263
4 1.448 2.740 0.001 4.189
5 1.069 0.898 9.959 11.927
6 0.696 1.325 0.028 2.049
7 0.678 1.535 0.027 2.240
8 0.678 1.534 0.027 2.239
9 0.165 0.002 0.000 0.167
10 0.163 0.002 0.000 0.165
11 0.165 0.002 0.000 0.167
12 0.166 0.002 0.000 0.168
13 0.134 0.001 0.000 0.135
14 0.168 0.002 0.000 0.171
15 0.164 0.002 0.000 0.167
16 0.165 0.002 0.000 0.168
--------------------------------------------------
tot 10.20 16.42 10.07 36.69
total amount of memory used by VASP MPI-rank0 279507. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1903. 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): 188.818
User time (sec): 172.245
System time (sec): 16.573
Elapsed time (sec): 189.336
Maximum memory used (kb): 882340.
Average memory used (kb): N/A
Minor page faults: 294751
Major page faults: 0
Voluntary context switches: 6044