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 22:07:09
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 0.572 0.610 0.531-
2 0.485 0.413 0.418- 5 2.44
3 0.445 0.650 0.305- 5 2.46
4 0.219 0.639 0.549-
5 0.441 0.560 0.442- 13 1.30 2 2.44 3 2.46
6 0.123 0.553 0.471- 9 1.09 7 1.49 8 1.50
7 0.123 0.509 0.382- 10 1.08 12 1.09 11 1.09 6 1.49
8 0.107 0.492 0.547- 14 1.08 16 1.08 15 1.09 6 1.50
9 0.094 0.612 0.469- 6 1.09
10 0.077 0.483 0.368- 7 1.08
11 0.154 0.452 0.381- 7 1.09
12 0.134 0.555 0.329- 7 1.09
13 0.457 0.582 0.522- 5 1.30
14 0.106 0.526 0.610- 8 1.08
15 0.138 0.435 0.552- 8 1.09
16 0.062 0.465 0.535- 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)
0.572136470 0.609959350 0.530932710
0.484541120 0.412576120 0.417804670
0.445249730 0.649886420 0.304835500
0.219040690 0.638582040 0.548816180
0.440548820 0.559925400 0.441652360
0.122638790 0.552882780 0.470758670
0.122607330 0.508618620 0.382007060
0.106581660 0.491665810 0.546549280
0.093811080 0.612297040 0.469423180
0.077490400 0.483357170 0.368310620
0.154007510 0.452094750 0.381257860
0.134208070 0.554641240 0.328701210
0.457049340 0.581610000 0.521846440
0.106024160 0.525880800 0.609538250
0.137998930 0.435425670 0.552314630
0.061671830 0.465176210 0.534729930
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)
0.57213647 0.60995935 0.53093271
0.48454112 0.41257612 0.41780467
0.44524973 0.64988642 0.30483550
0.21904069 0.63858204 0.54881618
0.44054882 0.55992540 0.44165236
0.12263879 0.55288278 0.47075867
0.12260733 0.50861862 0.38200706
0.10658166 0.49166581 0.54654928
0.09381108 0.61229704 0.46942318
0.07749040 0.48335717 0.36831062
0.15400751 0.45209475 0.38125786
0.13420807 0.55464124 0.32870121
0.45704934 0.58161000 0.52184644
0.10602416 0.52588080 0.60953825
0.13799893 0.43542567 0.55231463
0.06167183 0.46517621 0.53472993
position of ions in cartesian coordinates (Angst):
12.58700234 9.14939025 7.96399065
10.65990464 6.18864180 6.26707005
9.79549406 9.74829630 4.57253250
4.81889518 9.57873060 8.23224270
9.69207404 8.39888100 6.62478540
2.69805338 8.29324170 7.06138005
2.69736126 7.62927930 5.73010590
2.34479652 7.37498715 8.19823920
2.06384376 9.18445560 7.04134770
1.70478880 7.25035755 5.52465930
3.38816522 6.78142125 5.71886790
2.95257754 8.31961860 4.93051815
10.05508548 8.72415000 7.82769660
2.33253152 7.88821200 9.14307375
3.03597646 6.53138505 8.28471945
1.35678026 6.97764315 8.02094895
--------------------------------------------------------------------------------------------------------
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 279498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1894. 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 1492
Maximum index for augmentation-charges 2015 (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) : 0.3731435E+03 (-0.1508014E+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 = 1719.57853710
-Hartree energ DENC = -4883.54524665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.70786422
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01892544
eigenvalues EBANDS = -514.68796278
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.14345892 eV
energy without entropy = 373.12453348 energy(sigma->0) = 373.13715044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3141289E+03 (-0.3056995E+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 = 1719.57853710
-Hartree energ DENC = -4883.54524665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.70786422
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01252128
eigenvalues EBANDS = -828.81042910
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.01458845 eV
energy without entropy = 59.00206717 energy(sigma->0) = 59.01041469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1178938E+03 (-0.1170516E+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 = 1719.57853710
-Hartree energ DENC = -4883.54524665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.70786422
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.05433223
eigenvalues EBANDS = -946.74603978
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87921129 eV
energy without entropy = -58.93354352 energy(sigma->0) = -58.89732203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1241751E+02 (-0.1226818E+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 = 1719.57853710
-Hartree energ DENC = -4883.54524665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.70786422
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.06767759
eigenvalues EBANDS = -959.17689545
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.29672159 eV
energy without entropy = -71.36439918 energy(sigma->0) = -71.31928079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.2842114E+00 (-0.2834878E+00)
number of electron 62.0000034 magnetization
augmentation part 2.2652382 magnetization
Broyden mixing:
rms(total) = 0.14912E+01 rms(broyden)= 0.14909E+01
rms(prec ) = 0.16245E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4883.54524665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.70786422
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.06762252
eigenvalues EBANDS = -959.46105173
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.58093295 eV
energy without entropy = -71.64855547 energy(sigma->0) = -71.60347379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.6489331E+01 (-0.1202002E+01)
number of electron 62.0000030 magnetization
augmentation part 2.1789764 magnetization
Broyden mixing:
rms(total) = 0.82814E+00 rms(broyden)= 0.82782E+00
rms(prec ) = 0.87460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
1.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4922.04641326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 155.51233906
PAW double counting = 3712.23173374 -3726.99823574
entropy T*S EENTRO = 0.02855227
eigenvalues EBANDS = -916.77984239
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.09160201 eV
energy without entropy = -65.12015428 energy(sigma->0) = -65.10111943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1043137E+01 (-0.4715492E+00)
number of electron 62.0000033 magnetization
augmentation part 2.2260205 magnetization
Broyden mixing:
rms(total) = 0.42544E+00 rms(broyden)= 0.42537E+00
rms(prec ) = 0.44805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
0.8990 1.6764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4942.37298235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.35822615
PAW double counting = 4316.31695100 -4332.88997795
entropy T*S EENTRO = 0.02468240
eigenvalues EBANDS = -895.44562902
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.04846546 eV
energy without entropy = -64.07314786 energy(sigma->0) = -64.05669293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.2317136E+00 (-0.8421547E-01)
number of electron 62.0000031 magnetization
augmentation part 2.1874664 magnetization
Broyden mixing:
rms(total) = 0.19984E+00 rms(broyden)= 0.19979E+00
rms(prec ) = 0.21586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
2.1565 1.3275 0.7351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4953.38538028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.05404574
PAW double counting = 4639.30882988 -4657.44749087
entropy T*S EENTRO = 0.02409143
eigenvalues EBANDS = -883.33111207
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.81675187 eV
energy without entropy = -63.84084330 energy(sigma->0) = -63.82478234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.8954989E-01 (-0.2375598E-01)
number of electron 62.0000031 magnetization
augmentation part 2.1892244 magnetization
Broyden mixing:
rms(total) = 0.57128E-01 rms(broyden)= 0.57109E-01
rms(prec ) = 0.69678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
2.3192 1.3565 0.7708 0.7708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4959.60872352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.62049792
PAW double counting = 4853.71099230 -4872.62559747
entropy T*S EENTRO = 0.02375692
eigenvalues EBANDS = -876.80839245
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.72720198 eV
energy without entropy = -63.75095890 energy(sigma->0) = -63.73512095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.4636701E-02 (-0.1226968E-02)
number of electron 62.0000031 magnetization
augmentation part 2.1902475 magnetization
Broyden mixing:
rms(total) = 0.35262E-01 rms(broyden)= 0.35257E-01
rms(prec ) = 0.46796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
2.4027 1.5134 1.5134 0.8145 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4961.67840622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.71681933
PAW double counting = 4887.66519310 -4906.76166547
entropy T*S EENTRO = 0.02389979
eigenvalues EBANDS = -874.64867011
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.72256528 eV
energy without entropy = -63.74646507 energy(sigma->0) = -63.73053187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4869365E-02 (-0.1769857E-02)
number of electron 62.0000032 magnetization
augmentation part 2.1884178 magnetization
Broyden mixing:
rms(total) = 0.19397E-01 rms(broyden)= 0.19394E-01
rms(prec ) = 0.28087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
2.3426 2.3426 1.1637 1.1637 0.7681 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4964.59463566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.79046559
PAW double counting = 4890.63300048 -4909.77394515
entropy T*S EENTRO = 0.02397934
eigenvalues EBANDS = -871.76656355
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.72743465 eV
energy without entropy = -63.75141399 energy(sigma->0) = -63.73542776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.5710680E-02 (-0.3726301E-03)
number of electron 62.0000032 magnetization
augmentation part 2.1884255 magnetization
Broyden mixing:
rms(total) = 0.10635E-01 rms(broyden)= 0.10633E-01
rms(prec ) = 0.18637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
2.4961 2.4961 1.2982 1.1403 1.1403 0.7728 0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4965.87530046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.79299595
PAW double counting = 4883.15928149 -4902.33061817
entropy T*S EENTRO = 0.02396214
eigenvalues EBANDS = -870.46373060
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.73314532 eV
energy without entropy = -63.75710747 energy(sigma->0) = -63.74113271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.7210745E-02 (-0.2481053E-03)
number of electron 62.0000032 magnetization
augmentation part 2.1891350 magnetization
Broyden mixing:
rms(total) = 0.74921E-02 rms(broyden)= 0.74906E-02
rms(prec ) = 0.13039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
3.3054 2.6126 1.7454 1.1649 1.1649 1.0776 0.7624 0.7624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4967.32551486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.81773266
PAW double counting = 4879.86744637 -4899.02999688
entropy T*S EENTRO = 0.02397757
eigenvalues EBANDS = -869.05426524
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.74035607 eV
energy without entropy = -63.76433364 energy(sigma->0) = -63.74834859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1013757E-01 (-0.2608780E-03)
number of electron 62.0000032 magnetization
augmentation part 2.1886106 magnetization
Broyden mixing:
rms(total) = 0.41433E-02 rms(broyden)= 0.41424E-02
rms(prec ) = 0.72744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
4.2756 2.6014 1.8913 1.4942 1.1669 1.1669 0.8343 0.8077 0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4969.08749496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.83401095
PAW double counting = 4875.18659107 -4894.35034416
entropy T*S EENTRO = 0.02397884
eigenvalues EBANDS = -867.31749970
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.75049364 eV
energy without entropy = -63.77447248 energy(sigma->0) = -63.75848659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.5671233E-02 (-0.9711934E-04)
number of electron 62.0000032 magnetization
augmentation part 2.1888606 magnetization
Broyden mixing:
rms(total) = 0.28050E-02 rms(broyden)= 0.28043E-02
rms(prec ) = 0.45217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7376
4.8859 2.3519 2.3519 1.8685 1.2116 1.2116 1.0807 0.8877 0.7834 0.7430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4969.86352514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.83762824
PAW double counting = 4874.28321869 -4893.43801280
entropy T*S EENTRO = 0.02397062
eigenvalues EBANDS = -866.55970881
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.75616487 eV
energy without entropy = -63.78013550 energy(sigma->0) = -63.76415508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4549134E-02 (-0.5512334E-04)
number of electron 62.0000032 magnetization
augmentation part 2.1889070 magnetization
Broyden mixing:
rms(total) = 0.15152E-02 rms(broyden)= 0.15149E-02
rms(prec ) = 0.24687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8308
5.6648 2.9696 2.4495 1.6530 1.6530 1.1688 1.1688 0.9729 0.9146 0.7526
0.7712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4970.28125171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.83709089
PAW double counting = 4876.76282248 -4895.91321058
entropy T*S EENTRO = 0.02396918
eigenvalues EBANDS = -866.15039858
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.76071401 eV
energy without entropy = -63.78468319 energy(sigma->0) = -63.76870374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2220177E-02 (-0.2120050E-04)
number of electron 62.0000032 magnetization
augmentation part 2.1889830 magnetization
Broyden mixing:
rms(total) = 0.82777E-03 rms(broyden)= 0.82764E-03
rms(prec ) = 0.13486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
6.9631 3.2550 2.2040 2.2040 1.6313 1.3587 1.1797 1.1797 0.9131 0.9131
0.7580 0.7673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4970.45511008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.83303121
PAW double counting = 4876.50023721 -4895.64591280
entropy T*S EENTRO = 0.02396638
eigenvalues EBANDS = -865.97941043
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.76293418 eV
energy without entropy = -63.78690056 energy(sigma->0) = -63.77092298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1032615E-02 (-0.6158970E-05)
number of electron 62.0000032 magnetization
augmentation part 2.1889665 magnetization
Broyden mixing:
rms(total) = 0.47499E-03 rms(broyden)= 0.47494E-03
rms(prec ) = 0.80228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0331
7.7185 3.7613 2.6076 2.2588 1.5951 1.5951 1.1661 1.1661 1.2284 0.9048
0.9048 0.7619 0.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4970.51384141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.83065434
PAW double counting = 4875.94996582 -4895.09432737
entropy T*S EENTRO = 0.02396364
eigenvalues EBANDS = -865.92064614
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.76396680 eV
energy without entropy = -63.78793044 energy(sigma->0) = -63.77195468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.6699897E-03 (-0.4859431E-05)
number of electron 62.0000032 magnetization
augmentation part 2.1889381 magnetization
Broyden mixing:
rms(total) = 0.29584E-03 rms(broyden)= 0.29582E-03
rms(prec ) = 0.45920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1075
8.1106 4.4530 2.5313 2.5313 2.0347 1.5536 1.5536 1.1657 1.1657 0.7549
0.7698 1.0432 0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4970.51690698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.82954967
PAW double counting = 4876.18284416 -4895.32842684
entropy T*S EENTRO = 0.02396300
eigenvalues EBANDS = -865.91592410
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.76463679 eV
energy without entropy = -63.78859979 energy(sigma->0) = -63.77262446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.2684906E-03 (-0.1397126E-05)
number of electron 62.0000032 magnetization
augmentation part 2.1889389 magnetization
Broyden mixing:
rms(total) = 0.12806E-03 rms(broyden)= 0.12805E-03
rms(prec ) = 0.23008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1374
8.4576 4.9740 3.0076 2.5422 2.1021 1.6061 1.6061 1.1628 1.1628 1.1417
0.7539 0.7715 0.9489 0.9489 0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4970.50527405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.82843827
PAW double counting = 4876.02074589 -4895.16672263
entropy T*S EENTRO = 0.02396214
eigenvalues EBANDS = -865.92631921
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.76490528 eV
energy without entropy = -63.78886742 energy(sigma->0) = -63.77289266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.8233225E-04 (-0.4751703E-06)
number of electron 62.0000032 magnetization
augmentation part 2.1889367 magnetization
Broyden mixing:
rms(total) = 0.99101E-04 rms(broyden)= 0.99099E-04
rms(prec ) = 0.15822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1966
8.5484 5.5285 3.3426 2.5064 2.5064 1.7715 1.7715 1.3920 1.1704 1.1704
1.0914 0.7550 0.7697 0.9772 0.9224 0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4970.50297377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.82810604
PAW double counting = 4875.98945228 -4895.13549377
entropy T*S EENTRO = 0.02396200
eigenvalues EBANDS = -865.92830471
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.76498761 eV
energy without entropy = -63.78894962 energy(sigma->0) = -63.77297495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.5342510E-04 (-0.2148097E-06)
number of electron 62.0000032 magnetization
augmentation part 2.1889307 magnetization
Broyden mixing:
rms(total) = 0.46742E-04 rms(broyden)= 0.46737E-04
rms(prec ) = 0.75172E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2288
8.8076 6.0113 3.8337 2.5669 2.5669 2.1407 1.6031 1.6031 1.1677 1.1677
0.7552 0.7694 1.0219 1.0219 0.9042 0.9042 1.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4970.50248596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.82806000
PAW double counting = 4876.10524610 -4895.25121311
entropy T*S EENTRO = 0.02396210
eigenvalues EBANDS = -865.92887448
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.76504104 eV
energy without entropy = -63.78900314 energy(sigma->0) = -63.77302840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.1403401E-04 (-0.7021528E-07)
number of electron 62.0000032 magnetization
augmentation part 2.1889292 magnetization
Broyden mixing:
rms(total) = 0.34102E-04 rms(broyden)= 0.34099E-04
rms(prec ) = 0.49569E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2501
8.9210 6.3022 4.0944 2.6512 2.6512 2.3113 1.6666 1.6666 1.4392 1.1709
1.1709 0.7550 0.7697 1.1138 1.0228 0.9311 0.9311 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4970.50117633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.82795009
PAW double counting = 4876.08406340 -4895.22991583
entropy T*S EENTRO = 0.02396208
eigenvalues EBANDS = -865.93020279
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.76505507 eV
energy without entropy = -63.78901715 energy(sigma->0) = -63.77304243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 63
total energy-change (2. order) :-0.8581659E-05 (-0.3220176E-07)
number of electron 62.0000032 magnetization
augmentation part 2.1889292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1719.57853710
-Hartree energ DENC = -4970.50129914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.82798046
PAW double counting = 4876.07933530 -4895.22527995
entropy T*S EENTRO = 0.02396205
eigenvalues EBANDS = -865.93002668
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.76506365 eV
energy without entropy = -63.78902570 energy(sigma->0) = -63.77305100
--------------------------------------------------------------------------------------------------------
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 -68.8843 2 -70.7843 3 -71.1674 4 -69.5574 5-113.3761
6 -60.9134 7 -59.3884 8 -59.0991 9 -42.9422 10 -43.3063
11 -42.6195 12 -42.6402 13 -46.5201 14 -42.3799 15 -42.3972
16 -42.9530
E-fermi : -5.3920 XC(G=0): -0.7874 alpha+bet : -0.3478
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3866 2.00000
2 -27.8180 2.00000
3 -27.7683 2.00000
4 -27.7208 2.00000
5 -27.6886 2.00000
6 -20.6693 2.00000
7 -20.3749 2.00000
8 -19.9455 2.00000
9 -18.3347 2.00000
10 -17.9191 2.00000
11 -17.7513 2.00000
12 -14.9076 2.00000
13 -14.0568 2.00000
14 -12.0892 2.00000
15 -11.5397 2.00000
16 -10.8661 2.00000
17 -10.2264 2.00000
18 -10.0114 2.00000
19 -9.3248 2.00000
20 -9.2076 2.00000
21 -9.1541 2.00000
22 -8.1177 2.00000
23 -7.6696 2.00000
24 -7.5209 2.00000
25 -7.3548 2.00000
26 -7.0806 2.00000
27 -6.1720 2.00000
28 -6.0958 2.00001
29 -6.0641 2.00002
30 -5.5833 2.04010
31 -5.5445 1.95987
32 -4.5997 -0.00000
33 -4.2727 -0.00000
34 -2.4209 -0.00000
35 -1.6185 -0.00000
36 -0.7628 -0.00000
37 -0.2600 -0.00000
38 -0.0002 0.00000
39 0.0129 0.00000
40 0.1986 0.00000
41 0.3504 0.00000
42 0.4858 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
37.604 39.067 -0.002 -0.005 -0.013 -0.003 -0.007 -0.017
39.067 40.590 -0.002 -0.006 -0.014 -0.003 -0.007 -0.018
-0.002 -0.002 8.571 0.001 0.003 11.083 0.002 0.004
-0.005 -0.006 0.001 8.570 0.005 0.002 11.081 0.006
-0.013 -0.014 0.003 0.005 8.592 0.004 0.006 11.110
-0.003 -0.003 11.083 0.002 0.004 14.353 0.002 0.005
-0.007 -0.007 0.002 11.081 0.006 0.002 14.351 0.008
-0.017 -0.018 0.004 0.006 11.110 0.005 0.008 14.388
0.005 0.005 -0.003 -0.000 -0.001 -0.004 -0.000 -0.001
0.002 0.002 -0.001 -0.001 -0.000 -0.002 -0.001 -0.000
-0.011 -0.011 0.000 -0.002 0.002 0.000 -0.002 0.002
0.007 0.008 -0.000 -0.003 -0.001 -0.000 -0.004 -0.002
0.017 0.017 0.001 0.000 -0.003 0.001 0.000 -0.004
total augmentation occupancy for first ion, spin component: 1
2.007 -0.358 0.141 0.296 0.770 -0.042 -0.060 -0.173 -0.009 -0.004 0.004 -0.011 -0.011
-0.358 0.654 -0.130 -0.270 -0.697 0.041 0.060 0.167 0.013 0.005 -0.013 0.017 0.026
0.141 -0.130 2.254 -0.008 -0.015 -0.177 -0.007 -0.020 -0.020 -0.007 0.003 -0.002 -0.000
0.296 -0.270 -0.008 2.343 0.001 -0.007 -0.208 -0.040 -0.002 -0.006 -0.008 -0.028 -0.006
0.770 -0.697 -0.015 0.001 2.069 -0.020 -0.040 -0.273 -0.012 -0.003 0.017 -0.020 -0.036
-0.042 0.041 -0.177 -0.007 -0.020 0.017 0.003 0.008 0.002 0.001 -0.001 0.001 0.001
-0.060 0.060 -0.007 -0.208 -0.040 0.003 0.022 0.012 0.001 0.001 0.000 0.004 0.002
-0.173 0.167 -0.020 -0.040 -0.273 0.008 0.012 0.053 0.003 0.001 -0.004 0.004 0.008
-0.009 0.013 -0.020 -0.002 -0.012 0.002 0.001 0.003 0.000 0.000 -0.000 0.000 0.000
-0.004 0.005 -0.007 -0.006 -0.003 0.001 0.001 0.001 0.000 0.000 -0.000 0.000 0.000
0.004 -0.013 0.003 -0.008 0.017 -0.001 0.000 -0.004 -0.000 -0.000 0.000 -0.000 -0.001
-0.011 0.017 -0.002 -0.028 -0.020 0.001 0.004 0.004 0.000 0.000 -0.000 0.001 0.001
-0.011 0.026 -0.000 -0.006 -0.036 0.001 0.002 0.008 0.000 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 693.56302 446.94339 579.07128 74.85952 -57.58318 139.53293
Hartree 1868.85993 1505.07592 1596.56404 94.16599 -25.95612 97.14685
E(xc) -244.04722 -243.59138 -243.44809 -0.05512 -0.07182 0.26986
Local -3467.06470 -2861.49821 -3085.58632 -167.76819 83.58694 -228.27358
n-local 233.34448 240.14150 256.13830 -0.69137 3.53224 3.85646
augment 159.20429 157.85568 148.84685 -0.15394 -2.57756 -1.69167
Kinetic 745.84928 750.82346 756.70552 -2.12512 2.80347 -10.29500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0069192 1.0343471 13.5755782 -1.7682229 3.7339760 0.5458454
in kB -1.6206005 0.3347894 4.3940371 -0.5723246 1.2085842 0.1766750
external PRESSURE = 1.0360753 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
-----------------------------------------------------------------------------------------------
-.193E+03 -.600E+02 -.957E+02 0.193E+03 0.600E+02 0.958E+02 -.133E+01 -.146E+00 -.498E+00 -.109E-03 0.218E-04 -.458E-05
-.114E+03 0.291E+03 0.450E+02 0.115E+03 -.294E+03 -.453E+02 -.131E+01 0.174E+01 -.797E-02 -.356E-04 0.162E-03 0.854E-04
-.160E+02 -.171E+03 0.251E+03 0.162E+02 0.173E+03 -.253E+03 -.389E+00 -.142E+01 0.209E+01 -.621E-05 0.354E-04 0.194E-03
-.326E+02 -.995E+02 -.759E+02 0.329E+02 0.998E+02 0.764E+02 -.165E+01 -.131E+01 -.154E+01 0.237E-03 0.110E-03 0.122E-03
0.141E+03 -.217E+02 -.463E+02 -.145E+03 0.212E+02 0.484E+02 0.260E+01 -.229E+01 -.136E+02 0.176E-03 0.117E-03 0.202E-03
0.524E+01 -.798E+02 -.123E+01 -.816E+01 0.793E+02 0.185E+01 0.168E+01 0.175E+00 0.290E+00 0.171E-04 0.300E-04 0.638E-04
0.291E+02 0.394E+02 0.125E+03 -.274E+02 -.396E+02 -.126E+03 0.300E+00 0.632E+00 0.137E+01 -.717E-04 -.302E-04 -.231E-04
0.646E+02 0.691E+02 -.994E+02 -.634E+02 -.691E+02 0.101E+03 0.165E+00 0.560E+00 -.166E+01 -.313E-04 -.566E-05 0.389E-04
0.470E+02 -.603E+02 0.290E+01 -.498E+02 0.656E+02 -.272E+01 0.345E+01 -.477E+01 0.108E+00 -.206E-04 0.375E-04 0.554E-05
0.631E+02 0.272E+02 0.320E+02 -.691E+02 -.294E+02 -.331E+02 0.519E+01 0.206E+01 0.124E+01 -.417E-04 -.146E-04 -.161E-04
-.309E+02 0.551E+02 0.210E+02 0.346E+02 -.596E+02 -.213E+02 -.360E+01 0.434E+01 0.770E-01 0.123E-04 -.251E-04 -.707E-05
-.556E+01 -.333E+02 0.614E+02 0.707E+01 0.371E+02 -.661E+02 -.139E+01 -.365E+01 0.425E+01 -.521E-05 0.165E-04 -.237E-04
-.192E+02 -.289E+02 -.106E+03 0.241E+02 0.337E+02 0.123E+03 -.163E+01 -.117E+01 -.460E+01 0.178E-06 0.911E-05 0.126E-04
0.155E+02 -.183E+02 -.681E+02 -.155E+02 0.215E+02 0.740E+02 -.980E-02 -.284E+01 -.528E+01 -.582E-05 0.894E-05 0.323E-04
-.260E+02 0.599E+02 -.211E+02 0.296E+02 -.644E+02 0.216E+02 -.357E+01 0.431E+01 -.553E+00 0.897E-05 -.931E-05 0.164E-04
0.684E+02 0.326E+02 -.665E+01 -.745E+02 -.351E+02 0.557E+01 0.525E+01 0.216E+01 0.799E+00 -.296E-04 -.802E-05 0.873E-05
-----------------------------------------------------------------------------------------------
-.373E+01 0.161E+01 0.175E+02 0.284E-13 -.782E-13 0.533E-13 0.375E+01 -.162E+01 -.175E+02 0.948E-04 0.455E-03 0.707E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58700 9.14939 7.96399 -1.041648 -0.141488 -0.375977
10.65990 6.18864 6.26707 -0.118484 -0.629103 -0.368789
9.79549 9.74830 4.57253 -0.187882 -0.051702 -0.025802
4.81890 9.57873 8.23224 -1.286064 -0.930019 -1.099763
9.69207 8.39888 6.62479 -2.022171 -2.782490 -11.477900
2.69805 8.29324 7.06138 -1.238067 -0.296691 0.903501
2.69736 7.62928 5.73011 1.994803 0.500868 0.174022
2.34480 7.37499 8.19824 1.346399 0.475260 -0.120166
2.06384 9.18446 7.04135 0.582381 0.538632 0.286633
1.70479 7.25036 5.52466 -0.774098 -0.168396 0.100908
3.38817 6.78142 5.71887 0.072669 -0.226979 -0.161103
2.95258 8.31962 4.93052 0.108929 0.181617 -0.360362
10.05509 8.72415 7.82770 3.325801 3.624236 12.257274
2.33253 7.88821 9.14307 -0.044897 0.374109 0.634462
3.03598 6.53139 8.28472 0.094716 -0.171233 -0.083930
1.35678 6.97764 8.02095 -0.812387 -0.296620 -0.283008
-----------------------------------------------------------------------------------
total drift: 0.014020 -0.010641 -0.011720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.7650636528 eV
energy without entropy= -63.7890257032 energy(sigma->0) = -63.77305100
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.445 2.767 0.002 4.214
2 1.447 2.811 0.013 4.270
3 1.449 2.793 0.012 4.254
4 1.447 2.745 0.002 4.194
5 1.070 1.069 9.974 12.112
6 0.693 1.329 0.028 2.050
7 0.677 1.534 0.027 2.239
8 0.678 1.533 0.027 2.238
9 0.165 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 0.175 0.003 0.000 0.178
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 10.24 16.60 10.08 36.92
total amount of memory used by VASP MPI-rank0 279498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1894. 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): 188.600
User time (sec): 171.892
System time (sec): 16.708
Elapsed time (sec): 189.545
Maximum memory used (kb): 875392.
Average memory used (kb): N/A
Minor page faults: 277014
Major page faults: 0
Voluntary context switches: 5815