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 22:07:06
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 0.493 0.606 0.533- 13 1.59
2 0.366 0.439 0.436- 5 2.48
3 0.322 0.672 0.313- 5 2.48
4 0.290 0.658 0.578- 5 2.38
5 0.302 0.576 0.444- 4 2.38 3 2.48 2 2.48
6 0.169 0.540 0.455- 9 1.10 7 1.51 8 1.52
7 0.156 0.488 0.371- 12 1.10 10 1.10 11 1.10 6 1.51
8 0.157 0.488 0.540- 14 1.09 16 1.09 15 1.10 6 1.52
9 0.144 0.603 0.454- 6 1.10
10 0.108 0.468 0.370- 7 1.10
11 0.183 0.426 0.367- 7 1.10
12 0.164 0.527 0.310- 7 1.10
13 0.423 0.620 0.552- 1 1.59
14 0.166 0.528 0.600- 8 1.09
15 0.184 0.427 0.544- 8 1.10
16 0.109 0.468 0.542- 8 1.09
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)
0.493346400 0.605980180 0.532696030
0.365563850 0.439366130 0.436088390
0.321860570 0.672017410 0.313377610
0.290355200 0.658455920 0.578231240
0.301656360 0.575687280 0.444208710
0.168797690 0.539683350 0.454775920
0.155859370 0.487648450 0.370601350
0.156894160 0.488107460 0.539968280
0.144159640 0.603423000 0.454339440
0.107915910 0.467838760 0.370033300
0.183129340 0.426418420 0.367278200
0.164096000 0.526918010 0.310240680
0.422841530 0.620146470 0.552486440
0.165853820 0.527647070 0.599570030
0.184261440 0.426996910 0.543972870
0.109014670 0.468244600 0.541610070
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)
0.49334640 0.60598018 0.53269603
0.36556385 0.43936613 0.43608839
0.32186057 0.67201741 0.31337761
0.29035520 0.65845592 0.57823124
0.30165636 0.57568728 0.44420871
0.16879769 0.53968335 0.45477592
0.15585937 0.48764845 0.37060135
0.15689416 0.48810746 0.53996828
0.14415964 0.60342300 0.45433944
0.10791591 0.46783876 0.37003330
0.18312934 0.42641842 0.36727820
0.16409600 0.52691801 0.31024068
0.42284153 0.62014647 0.55248644
0.16585382 0.52764707 0.59957003
0.18426144 0.42699691 0.54397287
0.10901467 0.46824460 0.54161007
position of ions in cartesian coordinates (Angst):
10.85362080 9.08970270 7.99044045
8.04240470 6.59049195 6.54132585
7.08093254 10.08026115 4.70066415
6.38781440 9.87683880 8.67346860
6.63643992 8.63530920 6.66313065
3.71354918 8.09525025 6.82163880
3.42890614 7.31472675 5.55902025
3.45167152 7.32161190 8.09952420
3.17151208 9.05134500 6.81509160
2.37415002 7.01758140 5.55049950
4.02884548 6.39627630 5.50917300
3.61011200 7.90377015 4.65361020
9.30251366 9.30219705 8.28729660
3.64878404 7.91470605 8.99355045
4.05375168 6.40495365 8.15959305
2.39832274 7.02366900 8.12415105
--------------------------------------------------------------------------------------------------------
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 279500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1896. 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 1498
Maximum index for augmentation-charges 2026 (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) : 0.3754564E+03 (-0.1500051E+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 = 2775.42367375
-Hartree energ DENC = -5948.89475898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.83891416
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01068292
eigenvalues EBANDS = -502.99346632
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.45638713 eV
energy without entropy = 375.44570421 energy(sigma->0) = 375.45282615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3200937E+03 (-0.3098705E+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 = 2775.42367375
-Hartree energ DENC = -5948.89475898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.83891416
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -823.08809996
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.36266814 eV
energy without entropy = 55.35107056 energy(sigma->0) = 55.35880228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1182052E+03 (-0.1175134E+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 = 2775.42367375
-Hartree energ DENC = -5948.89475898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.83891416
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01830225
eigenvalues EBANDS = -941.30003590
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.84256313 eV
energy without entropy = -62.86086538 energy(sigma->0) = -62.84866388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1278151E+02 (-0.1273107E+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 = 2775.42367375
-Hartree energ DENC = -5948.89475898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.83891416
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.05665896
eigenvalues EBANDS = -954.11990312
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.62407364 eV
energy without entropy = -75.68073260 energy(sigma->0) = -75.64295996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.2616347E+00 (-0.2612029E+00)
number of electron 61.9999931 magnetization
augmentation part 2.4463346 magnetization
Broyden mixing:
rms(total) = 0.15477E+01 rms(broyden)= 0.15472E+01
rms(prec ) = 0.16904E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -5948.89475898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.83891416
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.05542861
eigenvalues EBANDS = -954.38030743
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.88570829 eV
energy without entropy = -75.94113690 energy(sigma->0) = -75.90418450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.6886563E+01 (-0.2318668E+01)
number of electron 61.9999923 magnetization
augmentation part 2.2146525 magnetization
Broyden mixing:
rms(total) = 0.90505E+00 rms(broyden)= 0.90434E+00
rms(prec ) = 0.93889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -5990.32379206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 155.71617778
PAW double counting = 3676.69575737 -3689.53475144
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -910.36953367
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.99914525 eV
energy without entropy = -69.01074106 energy(sigma->0) = -69.00301052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.7933814E+00 (-0.4430867E+00)
number of electron 61.9999925 magnetization
augmentation part 2.3153195 magnetization
Broyden mixing:
rms(total) = 0.47381E+00 rms(broyden)= 0.47376E+00
rms(prec ) = 0.49297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
0.8509 1.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6009.92023507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.09806012
PAW double counting = 4188.43457193 -4202.82709745
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -889.80806019
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.20576388 eV
energy without entropy = -68.21735969 energy(sigma->0) = -68.20962915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.2604554E+00 (-0.1366924E+00)
number of electron 61.9999923 magnetization
augmentation part 2.2572843 magnetization
Broyden mixing:
rms(total) = 0.17959E+00 rms(broyden)= 0.17943E+00
rms(prec ) = 0.18982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
2.2029 1.3779 0.7313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6027.12113732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.38245757
PAW double counting = 4670.26152651 -4685.32152426
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -872.96362777
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.94530850 eV
energy without entropy = -67.95690431 energy(sigma->0) = -67.94917377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.4676812E-01 (-0.2120452E-01)
number of electron 61.9999924 magnetization
augmentation part 2.2735825 magnetization
Broyden mixing:
rms(total) = 0.35950E-01 rms(broyden)= 0.35933E-01
rms(prec ) = 0.44496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
2.3578 1.4164 1.0725 0.7275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6033.32263180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.75347985
PAW double counting = 4837.75449411 -4853.48112777
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -866.41975154
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.89854038 eV
energy without entropy = -67.91013619 energy(sigma->0) = -67.90240565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.3562619E-02 (-0.1683256E-02)
number of electron 61.9999924 magnetization
augmentation part 2.2702647 magnetization
Broyden mixing:
rms(total) = 0.23132E-01 rms(broyden)= 0.23126E-01
rms(prec ) = 0.30895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
2.4415 1.6385 1.6385 0.7089 0.9917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6036.53243344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.88415068
PAW double counting = 4862.64162053 -4878.37504762
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -863.33026468
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.89497776 eV
energy without entropy = -67.90657357 energy(sigma->0) = -67.89884303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1098774E-02 (-0.4551407E-03)
number of electron 61.9999924 magnetization
augmentation part 2.2728422 magnetization
Broyden mixing:
rms(total) = 0.88691E-02 rms(broyden)= 0.88667E-02
rms(prec ) = 0.16420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
2.4638 2.4638 0.7113 0.9627 1.3335 1.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6040.16514383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.96823672
PAW double counting = 4860.87120206 -4876.57411194
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -859.81105877
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.89387899 eV
energy without entropy = -67.90547480 energy(sigma->0) = -67.89774426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1759152E-02 (-0.1160747E-03)
number of electron 61.9999924 magnetization
augmentation part 2.2745735 magnetization
Broyden mixing:
rms(total) = 0.68076E-02 rms(broyden)= 0.68041E-02
rms(prec ) = 0.12068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.5168 2.5168 1.4355 1.4355 0.7140 1.0100 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6042.21744122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.99342434
PAW double counting = 4853.32340827 -4869.00539323
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -857.80663307
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.89563814 eV
energy without entropy = -67.90723395 energy(sigma->0) = -67.89950341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.3264073E-02 (-0.7162398E-04)
number of electron 61.9999924 magnetization
augmentation part 2.2746085 magnetization
Broyden mixing:
rms(total) = 0.34255E-02 rms(broyden)= 0.34250E-02
rms(prec ) = 0.75284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
3.4123 2.7204 2.0601 0.7131 1.3169 1.3169 0.9118 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6044.08511051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.02084814
PAW double counting = 4849.07301546 -4864.71841072
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -856.00624136
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.89890221 eV
energy without entropy = -67.91049802 energy(sigma->0) = -67.90276748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.3791586E-02 (-0.1131396E-03)
number of electron 61.9999924 magnetization
augmentation part 2.2757804 magnetization
Broyden mixing:
rms(total) = 0.25221E-02 rms(broyden)= 0.25194E-02
rms(prec ) = 0.39089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
4.8852 2.4047 2.4047 0.7136 1.3862 1.3862 0.9400 1.3608 1.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6046.38720405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.05457996
PAW double counting = 4847.05304382 -4862.67412598
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -853.76598432
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90269380 eV
energy without entropy = -67.91428961 energy(sigma->0) = -67.90655907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2161011E-02 (-0.3949471E-04)
number of electron 61.9999924 magnetization
augmentation part 2.2753431 magnetization
Broyden mixing:
rms(total) = 0.17622E-02 rms(broyden)= 0.17618E-02
rms(prec ) = 0.25022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
6.0075 2.5477 2.5477 1.8858 1.4197 1.4197 0.7140 0.8914 0.9902 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6047.20639271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.06059925
PAW double counting = 4847.71311066 -4863.33098718
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -852.95818161
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90485481 eV
energy without entropy = -67.91645062 energy(sigma->0) = -67.90872008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1742026E-02 (-0.1777664E-04)
number of electron 61.9999924 magnetization
augmentation part 2.2759116 magnetization
Broyden mixing:
rms(total) = 0.85588E-03 rms(broyden)= 0.85335E-03
rms(prec ) = 0.12918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9459
6.5399 2.8095 2.3734 1.6407 1.6407 1.4677 1.1826 1.1826 0.7141 0.9783
0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6047.37359190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.05511997
PAW double counting = 4848.16616053 -4863.78981586
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -852.78146634
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90659683 eV
energy without entropy = -67.91819265 energy(sigma->0) = -67.91046210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.8179265E-03 (-0.3972310E-05)
number of electron 61.9999924 magnetization
augmentation part 2.2759103 magnetization
Broyden mixing:
rms(total) = 0.54646E-03 rms(broyden)= 0.54628E-03
rms(prec ) = 0.85926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0823
7.3407 3.4021 2.4518 2.4518 1.6627 1.4539 1.4539 0.7140 1.0874 1.0874
0.9207 0.9616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6047.38687438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.05248785
PAW double counting = 4848.05511645 -4863.67587114
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -852.76927032
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90741476 eV
energy without entropy = -67.91901057 energy(sigma->0) = -67.91128003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.7582787E-03 (-0.5801001E-05)
number of electron 61.9999924 magnetization
augmentation part 2.2757614 magnetization
Broyden mixing:
rms(total) = 0.33652E-03 rms(broyden)= 0.33640E-03
rms(prec ) = 0.46474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0419
7.6552 3.6372 2.3469 2.3469 1.5771 1.5771 1.4629 1.1998 1.1998 0.7140
1.0052 0.9113 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6047.40887713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.05035915
PAW double counting = 4848.27251036 -4863.89352085
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -852.74564135
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90817304 eV
energy without entropy = -67.91976885 energy(sigma->0) = -67.91203831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1350548E-03 (-0.4220833E-06)
number of electron 61.9999924 magnetization
augmentation part 2.2757713 magnetization
Broyden mixing:
rms(total) = 0.21462E-03 rms(broyden)= 0.21461E-03
rms(prec ) = 0.32686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1275
8.1873 4.0159 2.5966 2.5966 1.8020 1.8020 1.3834 1.3834 1.3608 0.7140
1.0918 0.9984 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6047.41130337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.04996802
PAW double counting = 4848.14321747 -4863.76505677
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -852.74213022
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90830809 eV
energy without entropy = -67.91990391 energy(sigma->0) = -67.91217336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1777475E-03 (-0.1015278E-05)
number of electron 61.9999924 magnetization
augmentation part 2.2757368 magnetization
Broyden mixing:
rms(total) = 0.10856E-03 rms(broyden)= 0.10854E-03
rms(prec ) = 0.16853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1504
8.2129 5.2354 2.7216 2.5094 2.0985 1.6184 1.6184 1.2857 1.2857 0.7140
1.1705 1.0705 0.9253 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6047.40423797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.04927681
PAW double counting = 4847.96006954 -4863.58198192
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -852.74860908
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90848584 eV
energy without entropy = -67.92008165 energy(sigma->0) = -67.91235111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.4325652E-04 (-0.1471246E-06)
number of electron 61.9999924 magnetization
augmentation part 2.2757215 magnetization
Broyden mixing:
rms(total) = 0.83983E-04 rms(broyden)= 0.83960E-04
rms(prec ) = 0.12319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1412
8.3717 5.4915 2.8634 2.5622 2.1070 1.4955 1.4955 1.4186 1.4186 1.3924
0.7140 1.0712 1.0097 1.0097 0.9643 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6047.40568969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.04931674
PAW double counting = 4848.04584047 -4863.66803530
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -852.74695809
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90852910 eV
energy without entropy = -67.92012491 energy(sigma->0) = -67.91239437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 63
total energy-change (2. order) :-0.3134014E-04 (-0.7042111E-07)
number of electron 61.9999924 magnetization
augmentation part 2.2757234 magnetization
Broyden mixing:
rms(total) = 0.42547E-04 rms(broyden)= 0.42545E-04
rms(prec ) = 0.70522E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2041
8.5558 6.1017 3.2983 2.3721 2.3721 2.1755 1.6329 1.6329 1.3647 1.3647
0.7140 1.0790 0.9100 0.9690 0.9690 0.9788 0.9788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6047.40847134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.04931526
PAW double counting = 4848.03436653 -4863.65672128
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -852.74404638
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90856044 eV
energy without entropy = -67.92015625 energy(sigma->0) = -67.91242571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 63
total energy-change (2. order) :-0.1852171E-04 (-0.4404914E-07)
number of electron 61.9999924 magnetization
augmentation part 2.2757256 magnetization
Broyden mixing:
rms(total) = 0.38878E-04 rms(broyden)= 0.38875E-04
rms(prec ) = 0.50980E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2030
8.5474 6.5211 3.6450 2.5410 2.5410 1.9031 1.5452 1.5452 1.4846 1.4846
0.7140 1.1285 1.1285 1.1368 1.0054 0.8825 0.9504 0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6047.41149223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.04935363
PAW double counting = 4848.05493404 -4863.67728237
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -852.74108880
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90857896 eV
energy without entropy = -67.92017477 energy(sigma->0) = -67.91244423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6553348E-05 (-0.1513258E-07)
number of electron 61.9999924 magnetization
augmentation part 2.2757256 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2775.42367375
-Hartree energ DENC = -6047.41149214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.04932678
PAW double counting = 4848.05048303 -4863.67283559
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -852.74106437
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.90858551 eV
energy without entropy = -67.92018132 energy(sigma->0) = -67.91245078
--------------------------------------------------------------------------------------------------------
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 -70.4534 2 -70.5175 3 -70.3803 4 -70.7355 5-112.3770
6 -59.5590 7 -58.6010 8 -58.6664 9 -42.1901 10 -42.0965
11 -41.8730 12 -41.8755 13 -43.0753 14 -41.9449 15 -41.9307
16 -42.2257
E-fermi : -5.3138 XC(G=0): -0.7386 alpha+bet : -0.3478
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8870 2.00000
2 -26.8220 2.00000
3 -26.7804 2.00000
4 -26.7446 2.00000
5 -26.7079 2.00000
6 -20.1506 2.00000
7 -19.6882 2.00000
8 -19.6498 2.00000
9 -19.6053 2.00000
10 -19.4646 2.00000
11 -17.1939 2.00000
12 -14.1754 2.00000
13 -12.3283 2.00000
14 -11.2590 2.00000
15 -10.7571 2.00000
16 -10.2164 2.00000
17 -10.0918 2.00000
18 -9.5713 2.00000
19 -9.1345 2.00000
20 -8.8647 2.00000
21 -8.6485 2.00000
22 -8.4673 2.00000
23 -7.9203 2.00000
24 -7.4749 2.00000
25 -7.4078 2.00000
26 -7.2653 2.00000
27 -7.1210 2.00000
28 -6.9390 2.00000
29 -6.8336 2.00000
30 -6.7180 2.00000
31 -5.4822 2.00000
32 -3.8163 -0.00000
33 -2.3865 -0.00000
34 -1.4846 -0.00000
35 -0.9122 -0.00000
36 -0.4927 -0.00000
37 -0.3780 -0.00000
38 0.0353 0.00000
39 0.2035 0.00000
40 0.2796 0.00000
41 0.3315 0.00000
42 0.5152 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
38.343 39.832 0.009 0.012 -0.061 0.012 0.015 -0.079
39.832 41.382 0.009 0.012 -0.063 0.012 0.016 -0.083
0.009 0.009 8.712 0.001 -0.005 11.266 0.001 -0.007
0.012 0.012 0.001 8.713 -0.007 0.001 11.268 -0.009
-0.061 -0.063 -0.005 -0.007 8.751 -0.007 -0.009 11.316
0.012 0.012 11.266 0.001 -0.007 14.593 0.002 -0.009
0.015 0.016 0.001 11.268 -0.009 0.002 14.594 -0.012
-0.079 -0.083 -0.007 -0.009 11.316 -0.009 -0.012 14.656
-0.009 -0.009 -0.015 -0.000 0.002 -0.019 -0.000 0.003
0.001 0.002 0.003 0.002 -0.000 0.004 0.003 -0.000
-0.017 -0.017 -0.001 0.003 0.009 -0.002 0.004 0.011
-0.011 -0.012 -0.000 -0.015 0.003 -0.000 -0.019 0.004
0.030 0.032 -0.002 0.000 -0.015 -0.003 0.000 -0.020
total augmentation occupancy for first ion, spin component: 1
5.318 -3.483 -0.496 -0.668 3.553 0.132 0.187 -1.052 0.063 -0.014 0.134 0.089 -0.238
-3.483 3.597 0.458 0.618 -3.287 -0.132 -0.186 1.040 -0.069 0.015 -0.145 -0.097 0.258
-0.496 0.458 2.197 0.028 -0.155 -0.113 -0.022 0.120 -0.046 0.009 -0.019 -0.011 0.022
-0.668 0.618 0.028 2.222 -0.212 -0.022 -0.131 0.164 -0.011 0.008 -0.013 -0.055 0.038
3.553 -3.287 -0.155 -0.212 3.303 0.120 0.164 -0.975 0.062 -0.011 0.136 0.085 -0.243
0.132 -0.132 -0.113 -0.022 0.120 0.011 0.008 -0.039 0.005 -0.001 0.006 0.004 -0.010
0.187 -0.186 -0.022 -0.131 0.164 0.008 0.016 -0.054 0.004 -0.001 0.007 0.007 -0.014
-1.052 1.040 0.120 0.164 -0.975 -0.039 -0.054 0.303 -0.020 0.004 -0.042 -0.028 0.075
0.063 -0.069 -0.046 -0.011 0.062 0.005 0.004 -0.020 0.002 -0.000 0.003 0.002 -0.005
-0.014 0.015 0.009 0.008 -0.011 -0.001 -0.001 0.004 -0.000 0.000 -0.001 -0.000 0.001
0.134 -0.145 -0.019 -0.013 0.136 0.006 0.007 -0.042 0.003 -0.001 0.006 0.004 -0.011
0.089 -0.097 -0.011 -0.055 0.085 0.004 0.007 -0.028 0.002 -0.000 0.004 0.004 -0.007
-0.238 0.258 0.022 0.038 -0.243 -0.010 -0.014 0.075 -0.005 0.001 -0.011 -0.007 0.019
------------------------ 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 628.15440 909.17432 1238.09391 244.83079 75.68051 -9.22867
Hartree 1752.78173 2023.78767 2270.84145 275.66934 50.16838 27.20568
E(xc) -243.87845 -243.77560 -243.62233 -0.35920 0.05867 -0.26770
Local -3282.57187 -3837.95268 -4416.93971 -532.10396 -124.50453 -24.51246
n-local 233.91677 237.17168 239.52256 -0.64152 1.02532 -1.24625
augment 157.77261 156.47323 156.20440 -0.56331 -0.24559 -0.53463
Kinetic 739.95223 751.81769 754.21501 13.61558 0.11279 10.39492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5885812 1.9803174 3.5992954 0.4477181 2.2955610 1.8108871
in kB -2.7798849 0.6409737 1.1649918 0.1449139 0.7430092 0.5861338
external PRESSURE = -0.3246398 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
-----------------------------------------------------------------------------------------------
-.214E+03 -.209E+02 -.399E+02 0.216E+03 0.206E+02 0.394E+02 -.445E+01 0.684E+00 0.872E+00 -.142E-04 -.814E-04 -.727E-04
-.197E+03 0.287E+03 0.328E+02 0.199E+03 -.289E+03 -.329E+02 -.100E+01 0.156E+01 0.257E+00 -.852E-05 0.808E-05 0.483E-05
-.733E+02 -.205E+03 0.276E+03 0.737E+02 0.206E+03 -.278E+03 -.112E+00 -.988E+00 0.150E+01 -.403E-04 -.233E-04 0.650E-04
0.162E+02 -.212E+03 -.302E+03 -.167E+02 0.214E+03 0.304E+03 0.962E+00 -.347E+00 -.519E+00 0.574E-05 -.159E-04 -.495E-04
-.536E+02 -.144E+00 0.542E+02 0.402E+02 -.469E+01 -.575E+02 0.106E+02 0.354E+01 0.181E+01 -.334E-03 -.113E-03 -.195E-04
0.804E+02 -.617E+02 0.350E+00 -.797E+02 0.617E+02 -.484E+00 -.548E+00 -.911E+00 -.156E+00 -.753E-05 -.398E-04 0.500E-04
0.107E+03 0.689E+02 0.128E+03 -.106E+03 -.689E+02 -.129E+03 -.123E+00 0.156E+00 0.512E+00 0.202E-04 -.652E-04 -.779E-04
0.104E+03 0.705E+02 -.128E+03 -.103E+03 -.704E+02 0.128E+03 0.889E-01 0.231E+00 -.648E+00 0.303E-04 -.622E-04 0.845E-04
0.559E+02 -.644E+02 0.884E+00 -.581E+02 0.696E+02 -.892E+00 0.285E+01 -.486E+01 0.480E-01 -.339E-04 0.451E-04 0.361E-05
0.777E+02 0.262E+02 0.205E+02 -.833E+02 -.278E+02 -.206E+02 0.526E+01 0.151E+01 0.108E+00 -.217E-04 -.688E-05 -.560E-05
-.101E+02 0.687E+02 0.258E+02 0.131E+02 -.734E+02 -.261E+02 -.303E+01 0.463E+01 0.289E+00 0.117E-04 -.144E-04 -.363E-05
0.148E+02 -.220E+02 0.715E+02 -.139E+02 0.250E+02 -.762E+02 -.928E+00 -.298E+01 0.465E+01 0.121E-05 0.861E-05 -.177E-04
-.104E+01 -.138E+02 -.246E+02 0.847E+00 0.139E+02 0.248E+02 0.261E+01 -.375E+00 -.552E+00 -.412E-05 -.842E-05 -.321E-06
0.141E+02 -.210E+02 -.713E+02 -.131E+02 0.243E+02 0.762E+02 -.104E+01 -.305E+01 -.466E+01 -.654E-06 -.497E-05 0.771E-06
-.114E+02 0.685E+02 -.266E+02 0.144E+02 -.732E+02 0.270E+02 -.304E+01 0.461E+01 -.356E+00 0.186E-05 -.981E-06 0.814E-05
0.774E+02 0.265E+02 -.216E+02 -.831E+02 -.280E+02 0.218E+02 0.527E+01 0.153E+01 -.194E+00 -.168E-05 -.443E-05 0.782E-05
-----------------------------------------------------------------------------------------------
-.134E+02 -.492E+01 -.298E+01 0.142E-13 -.782E-13 -.853E-13 0.134E+02 0.494E+01 0.296E+01 -.396E-03 -.379E-03 -.220E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.85362 9.08970 7.99044 -2.400134 0.377418 0.464050
8.04240 6.59049 6.54133 0.318489 -0.240644 0.115631
7.08093 10.08026 4.70066 0.297304 0.326979 -0.303672
6.38781 9.87684 8.67347 0.537423 1.225637 1.954208
6.63644 8.63531 6.66313 -2.755227 -1.301030 -1.457173
3.71355 8.09525 6.82164 0.159413 -0.863976 -0.287748
3.42891 7.31473 5.55902 0.615712 0.194187 0.165583
3.45167 7.32161 8.09952 0.898180 0.306567 -0.351841
3.17151 9.05134 6.81509 0.661597 0.393657 0.041128
2.37415 7.01758 5.55050 -0.388922 -0.104309 0.003745
4.02885 6.39628 5.50917 -0.022163 -0.084882 -0.045154
3.61011 7.90377 4.65361 0.032743 0.048102 -0.098543
9.30251 9.30220 8.28730 2.416233 -0.281287 -0.361330
3.64878 7.91471 8.99355 0.034272 0.162368 0.222338
4.05375 6.40495 8.15959 -0.017528 -0.094949 -0.030084
2.39832 7.02367 8.12415 -0.387392 -0.063839 -0.031138
-----------------------------------------------------------------------------------
total drift: 0.002865 0.013511 -0.018453
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -67.9085855138 eV
energy without entropy= -67.9201813245 energy(sigma->0) = -67.91245078
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.442 2.783 0.015 4.240
2 1.448 2.806 0.011 4.265
3 1.446 2.814 0.011 4.271
4 1.447 2.839 0.015 4.301
5 1.010 0.846 9.982 11.837
6 0.680 1.353 0.026 2.059
7 0.674 1.510 0.027 2.210
8 0.673 1.510 0.026 2.210
9 0.165 0.002 0.000 0.167
10 0.164 0.002 0.000 0.167
11 0.165 0.002 0.000 0.167
12 0.165 0.002 0.000 0.168
13 0.113 0.001 0.000 0.114
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.167
16 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 10.09 16.48 10.11 36.68
total amount of memory used by VASP MPI-rank0 279500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1896. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 248. kBytes
wavefun : 20184. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 184.018
User time (sec): 168.335
System time (sec): 15.683
Elapsed time (sec): 185.321
Maximum memory used (kb): 873564.
Average memory used (kb): N/A
Minor page faults: 256015
Major page faults: 0
Voluntary context switches: 5084