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 0.509 0.607 0.532-
2 0.389 0.434 0.432- 5 2.47
3 0.347 0.668 0.312- 5 2.47
4 0.276 0.654 0.572- 5 2.57
5 0.329 0.573 0.444- 2 2.47 3 2.47 4 2.57
6 0.160 0.542 0.458- 9 1.10 7 1.50 8 1.51
7 0.149 0.492 0.373- 10 1.09 12 1.09 11 1.10 6 1.50
8 0.147 0.489 0.541- 14 1.08 16 1.09 15 1.10 6 1.51
9 0.134 0.605 0.457- 6 1.10
10 0.102 0.471 0.370- 7 1.09
11 0.177 0.432 0.370- 7 1.10
12 0.158 0.532 0.314- 7 1.09
13 0.430 0.612 0.546-
14 0.154 0.527 0.602- 8 1.08
15 0.175 0.429 0.546- 8 1.10
16 0.100 0.468 0.540- 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)
0.509104410 0.606776010 0.532343370
0.389359300 0.434008130 0.432431640
0.346538410 0.667591210 0.311669190
0.276092300 0.654481140 0.572348230
0.329434850 0.572534910 0.443697440
0.159565910 0.542323230 0.457972470
0.149208960 0.491842480 0.372882490
0.146831660 0.488819130 0.541284480
0.134089930 0.605197810 0.457356180
0.101830810 0.470942440 0.369688760
0.177304970 0.431553680 0.370074130
0.158118410 0.532462660 0.313932790
0.429683090 0.612439180 0.546358440
0.153887890 0.527293820 0.601563680
0.175008940 0.428682660 0.545641220
0.099546100 0.467630920 0.540234040
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)
0.50910441 0.60677601 0.53234337
0.38935930 0.43400813 0.43243164
0.34653841 0.66759121 0.31166919
0.27609230 0.65448114 0.57234823
0.32943485 0.57253491 0.44369744
0.15956591 0.54232323 0.45797247
0.14920896 0.49184248 0.37288249
0.14683166 0.48881913 0.54128448
0.13408993 0.60519781 0.45735618
0.10183081 0.47094244 0.36968876
0.17730497 0.43155368 0.37007413
0.15811841 0.53246266 0.31393279
0.42968309 0.61243918 0.54635844
0.15388789 0.52729382 0.60156368
0.17500894 0.42868266 0.54564122
0.09954610 0.46763092 0.54023404
position of ions in cartesian coordinates (Angst):
11.20029702 9.10164015 7.98515055
8.56590460 6.51012195 6.48647460
7.62384502 10.01386815 4.67503785
6.07403060 9.81721710 8.58522345
7.24756670 8.58802365 6.65546160
3.51045002 8.13484845 6.86958705
3.28259712 7.37763720 5.59323735
3.23029652 7.33228695 8.11926720
2.94997846 9.07796715 6.86034270
2.24027782 7.06413660 5.54533140
3.90070934 6.47330520 5.55111195
3.47860502 7.98693990 4.70899185
9.45302798 9.18658770 8.19537660
3.38553358 7.90940730 9.02345520
3.85019668 6.43023990 8.18461830
2.19001420 7.01446380 8.10351060
--------------------------------------------------------------------------------------------------------
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 1490
Maximum index for augmentation-charges 2017 (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) : 0.3691851E+03 (-0.1500921E+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 = 2467.90810552
-Hartree energ DENC = -5645.27945220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.31214639
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = -0.00681770
eigenvalues EBANDS = -504.82026724
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.18505636 eV
energy without entropy = 369.19187406 energy(sigma->0) = 369.18732892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3119076E+03 (-0.3031187E+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 = 2467.90810552
-Hartree energ DENC = -5645.27945220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.31214639
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01161701
eigenvalues EBANDS = -816.74633858
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 57.27741973 eV
energy without entropy = 57.26580272 energy(sigma->0) = 57.27354739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1208397E+03 (-0.1202872E+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 = 2467.90810552
-Hartree energ DENC = -5645.27945220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.31214639
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -937.58598223
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.56224512 eV
energy without entropy = -63.57384093 energy(sigma->0) = -63.56611039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1125610E+02 (-0.1121445E+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 = 2467.90810552
-Hartree energ DENC = -5645.27945220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.31214639
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.02233286
eigenvalues EBANDS = -948.85281924
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.81834509 eV
energy without entropy = -74.84067794 energy(sigma->0) = -74.82578937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2694605E+00 (-0.2703132E+00)
number of electron 61.9999995 magnetization
augmentation part 2.4698557 magnetization
Broyden mixing:
rms(total) = 0.15408E+01 rms(broyden)= 0.15401E+01
rms(prec ) = 0.17104E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5645.27945220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.31214639
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.03157763
eigenvalues EBANDS = -949.13152448
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.08780555 eV
energy without entropy = -75.11938318 energy(sigma->0) = -75.09833143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.7076236E+01 (-0.2943849E+01)
number of electron 61.9999985 magnetization
augmentation part 1.9954329 magnetization
Broyden mixing:
rms(total) = 0.11087E+01 rms(broyden)= 0.11071E+01
rms(prec ) = 0.11813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
0.7540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5685.97683058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 155.26725023
PAW double counting = 3625.35042805 -3637.66417856
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -906.28966717
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.01156943 eV
energy without entropy = -68.02316529 energy(sigma->0) = -68.01543472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1419898E+01 (-0.1320824E+01)
number of electron 61.9999993 magnetization
augmentation part 2.4471903 magnetization
Broyden mixing:
rms(total) = 0.69205E+00 rms(broyden)= 0.69104E+00
rms(prec ) = 0.78100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
1.7390 0.4856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5700.07091423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 156.20663676
PAW double counting = 3969.20203372 -3983.27901774
entropy T*S EENTRO = 0.03220468
eigenvalues EBANDS = -889.97244704
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.59167113 eV
energy without entropy = -66.62387581 energy(sigma->0) = -66.60240602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1711590E+00 (-0.2233680E+01)
number of electron 61.9999985 magnetization
augmentation part 2.0133319 magnetization
Broyden mixing:
rms(total) = 0.55347E+00 rms(broyden)= 0.55187E+00
rms(prec ) = 0.63421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
1.8089 1.5074 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5720.11246577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.70694861
PAW double counting = 4466.89625170 -4481.02071689
entropy T*S EENTRO = 0.01172322
eigenvalues EBANDS = -871.53440373
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.76283012 eV
energy without entropy = -66.77455334 energy(sigma->0) = -66.76673786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.9005750E+00 (-0.2227030E+00)
number of electron 61.9999987 magnetization
augmentation part 2.2021897 magnetization
Broyden mixing:
rms(total) = 0.98636E-01 rms(broyden)= 0.98171E-01
rms(prec ) = 0.10974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2299
2.2004 1.4630 0.8654 0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5725.56215281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.04509861
PAW double counting = 4666.40501397 -4681.77324419
entropy T*S EENTRO = 0.00774717
eigenvalues EBANDS = -864.27455056
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86225509 eV
energy without entropy = -65.87000225 energy(sigma->0) = -65.86483748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1472317E-01 (-0.3510194E-01)
number of electron 61.9999989 magnetization
augmentation part 2.2864300 magnetization
Broyden mixing:
rms(total) = 0.15640E+00 rms(broyden)= 0.15596E+00
rms(prec ) = 0.18443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
2.2747 1.2903 0.3982 0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5729.27434089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.21684048
PAW double counting = 4743.76843518 -4759.26337016
entropy T*S EENTRO = -0.00542049
eigenvalues EBANDS = -860.60895509
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.87697825 eV
energy without entropy = -65.87155776 energy(sigma->0) = -65.87517142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1631314E-01 (-0.9599007E-01)
number of electron 61.9999986 magnetization
augmentation part 2.1228830 magnetization
Broyden mixing:
rms(total) = 0.19869E+00 rms(broyden)= 0.19801E+00
rms(prec ) = 0.24001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.3365 1.5519 1.5519 0.4064 0.7042 0.7042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5731.05680447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.28617532
PAW double counting = 4746.98888345 -4762.31622813
entropy T*S EENTRO = 0.02063255
eigenvalues EBANDS = -859.10578284
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.89329140 eV
energy without entropy = -65.91392394 energy(sigma->0) = -65.90016891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1992682E-01 (-0.1031349E+00)
number of electron 61.9999990 magnetization
augmentation part 2.3051563 magnetization
Broyden mixing:
rms(total) = 0.18691E+00 rms(broyden)= 0.18609E+00
rms(prec ) = 0.22041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
2.1432 2.1432 1.2437 1.2437 0.7692 0.4115 0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5733.57151878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.33272582
PAW double counting = 4749.21406070 -4764.62677304
entropy T*S EENTRO = -0.00350807
eigenvalues EBANDS = -856.50818393
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.87336458 eV
energy without entropy = -65.86985651 energy(sigma->0) = -65.87219522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2333563E-01 (-0.2167801E-01)
number of electron 61.9999988 magnetization
augmentation part 2.2236349 magnetization
Broyden mixing:
rms(total) = 0.13835E-01 rms(broyden)= 0.12445E-01
rms(prec ) = 0.19338E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
2.4153 2.4153 1.2426 1.2426 0.8275 0.8275 0.4255 0.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5734.91406821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.35441187
PAW double counting = 4742.43045466 -4757.73004615
entropy T*S EENTRO = -0.00549445
eigenvalues EBANDS = -855.27511939
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.85002895 eV
energy without entropy = -65.84453450 energy(sigma->0) = -65.84819746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4304841E-02 (-0.1057416E-02)
number of electron 61.9999988 magnetization
augmentation part 2.2105824 magnetization
Broyden mixing:
rms(total) = 0.24890E-01 rms(broyden)= 0.24759E-01
rms(prec ) = 0.31375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.1459 2.1459 1.6908 1.6908 0.9647 0.9647 0.7057 0.4231 0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5737.12662336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.39005205
PAW double counting = 4737.94660312 -4753.17140649
entropy T*S EENTRO = -0.00515227
eigenvalues EBANDS = -853.17763956
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.85433379 eV
energy without entropy = -65.84918152 energy(sigma->0) = -65.85261637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3549704E-02 (-0.1234893E-03)
number of electron 61.9999988 magnetization
augmentation part 2.2065205 magnetization
Broyden mixing:
rms(total) = 0.32822E-01 rms(broyden)= 0.32809E-01
rms(prec ) = 0.40282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
2.8945 2.8945 1.9400 1.2886 1.0420 1.0420 0.8907 0.8907 0.4227 0.4227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5737.98565564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.39803898
PAW double counting = 4734.29003043 -4749.48919865
entropy T*S EENTRO = -0.00464895
eigenvalues EBANDS = -852.35628238
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.85788349 eV
energy without entropy = -65.85323454 energy(sigma->0) = -65.85633384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2863336E-02 (-0.9033573E-04)
number of electron 61.9999988 magnetization
augmentation part 2.2066363 magnetization
Broyden mixing:
rms(total) = 0.33872E-01 rms(broyden)= 0.33872E-01
rms(prec ) = 0.40758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
3.7862 2.4111 1.7742 1.7742 1.1393 1.1393 0.4230 0.4230 1.0416 0.7866
0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5739.65932491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42129685
PAW double counting = 4731.73717323 -4746.90472703
entropy T*S EENTRO = -0.00473062
eigenvalues EBANDS = -850.74026708
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86074683 eV
energy without entropy = -65.85601621 energy(sigma->0) = -65.85916996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1386336E-02 (-0.1645652E-02)
number of electron 61.9999988 magnetization
augmentation part 2.2297866 magnetization
Broyden mixing:
rms(total) = 0.14436E-01 rms(broyden)= 0.14204E-01
rms(prec ) = 0.17137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
4.6542 2.6132 1.8544 1.8544 1.3640 1.3640 0.9140 0.9140 0.8819 0.7955
0.4231 0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5740.42352285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42781838
PAW double counting = 4732.12710406 -4747.31388302
entropy T*S EENTRO = -0.00722586
eigenvalues EBANDS = -849.96225660
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86213317 eV
energy without entropy = -65.85490731 energy(sigma->0) = -65.85972455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2057672E-02 (-0.2432310E-03)
number of electron 61.9999988 magnetization
augmentation part 2.2215278 magnetization
Broyden mixing:
rms(total) = 0.40830E-02 rms(broyden)= 0.40600E-02
rms(prec ) = 0.49820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
5.1331 2.6818 1.8574 1.8574 1.6997 1.2729 1.2729 0.4231 0.4231 0.9525
0.8686 0.8686 0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5740.74864105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42650958
PAW double counting = 4731.58425727 -4746.77031820
entropy T*S EENTRO = -0.00610861
eigenvalues EBANDS = -849.63972255
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86419084 eV
energy without entropy = -65.85808223 energy(sigma->0) = -65.86215463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1239620E-02 (-0.1264313E-03)
number of electron 61.9999988 magnetization
augmentation part 2.2275761 magnetization
Broyden mixing:
rms(total) = 0.91568E-02 rms(broyden)= 0.91360E-02
rms(prec ) = 0.11006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
6.3441 2.8509 2.3545 2.3545 1.3714 1.3714 1.2480 1.2480 0.4231 0.4231
0.8569 0.8569 0.8470 0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5740.99891333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42648432
PAW double counting = 4731.84556366 -4747.03857920
entropy T*S EENTRO = -0.00665798
eigenvalues EBANDS = -849.38316065
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86543046 eV
energy without entropy = -65.85877248 energy(sigma->0) = -65.86321113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7236725E-03 (-0.2114214E-04)
number of electron 61.9999988 magnetization
augmentation part 2.2253755 magnetization
Broyden mixing:
rms(total) = 0.45387E-02 rms(broyden)= 0.45370E-02
rms(prec ) = 0.54618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7529
7.1980 3.4386 2.3229 2.3229 1.6883 1.6883 1.2220 1.2220 0.4231 0.4231
0.9740 0.8662 0.8662 0.8188 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5741.11233128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42530199
PAW double counting = 4731.79945958 -4746.99182455
entropy T*S EENTRO = -0.00648340
eigenvalues EBANDS = -849.27010921
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86615413 eV
energy without entropy = -65.85967073 energy(sigma->0) = -65.86399300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.4373115E-03 (-0.1072505E-04)
number of electron 61.9999988 magnetization
augmentation part 2.2236785 magnetization
Broyden mixing:
rms(total) = 0.11180E-02 rms(broyden)= 0.10976E-02
rms(prec ) = 0.13622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7671
7.4466 3.6542 2.4866 2.1941 2.1941 1.3480 1.3480 1.2373 1.2373 0.4231
0.4231 0.9759 0.8671 0.8671 0.7857 0.7857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5741.12136758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42396184
PAW double counting = 4732.00136425 -4747.19372722
entropy T*S EENTRO = -0.00636977
eigenvalues EBANDS = -849.26028570
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86659144 eV
energy without entropy = -65.86022167 energy(sigma->0) = -65.86446818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.2360878E-03 (-0.6907745E-05)
number of electron 61.9999988 magnetization
augmentation part 2.2222885 magnetization
Broyden mixing:
rms(total) = 0.19052E-02 rms(broyden)= 0.18944E-02
rms(prec ) = 0.22513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
7.7724 4.2079 2.6136 2.6136 2.0034 1.6274 1.6274 1.1736 1.1736 0.4231
0.4231 1.1956 0.8839 0.8839 0.7962 0.8482 0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5741.11801738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42347542
PAW double counting = 4732.08665604 -4747.27769044
entropy T*S EENTRO = -0.00623835
eigenvalues EBANDS = -849.26484555
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86682753 eV
energy without entropy = -65.86058918 energy(sigma->0) = -65.86474808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 63
total energy-change (2. order) :-0.1366048E-03 (-0.2585944E-05)
number of electron 61.9999988 magnetization
augmentation part 2.2230382 magnetization
Broyden mixing:
rms(total) = 0.25832E-03 rms(broyden)= 0.25355E-03
rms(prec ) = 0.30519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8707
8.0591 5.0555 2.6269 2.6269 1.9556 1.9556 1.4700 1.4700 1.1889 1.1889
0.4231 0.4231 0.9202 0.9202 0.9017 0.9017 0.7930 0.7930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5741.12462678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42284307
PAW double counting = 4731.97011663 -4747.16109674
entropy T*S EENTRO = -0.00633989
eigenvalues EBANDS = -849.25769317
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86696413 eV
energy without entropy = -65.86062425 energy(sigma->0) = -65.86485084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.4959347E-04 (-0.4450927E-06)
number of electron 61.9999988 magnetization
augmentation part 2.2232895 magnetization
Broyden mixing:
rms(total) = 0.35868E-03 rms(broyden)= 0.35647E-03
rms(prec ) = 0.43243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8952
8.3166 5.3427 2.7380 2.7380 2.2051 1.6459 1.6459 1.3873 1.3873 1.2140
1.2140 0.4231 0.4231 1.1110 0.8734 0.8734 0.8657 0.8023 0.8023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5741.12600544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42269782
PAW double counting = 4731.98128785 -4747.17242597
entropy T*S EENTRO = -0.00637164
eigenvalues EBANDS = -849.25602907
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86701373 eV
energy without entropy = -65.86064209 energy(sigma->0) = -65.86488985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 57
total energy-change (2. order) :-0.3329859E-04 (-0.2884313E-06)
number of electron 61.9999988 magnetization
augmentation part 2.2230761 magnetization
Broyden mixing:
rms(total) = 0.10777E-03 rms(broyden)= 0.10644E-03
rms(prec ) = 0.13360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
8.4584 5.9021 2.8878 2.8878 2.1628 2.1628 1.5556 1.5556 1.6024 1.1965
1.1965 0.4231 0.4231 0.9949 0.8941 0.8941 0.9125 0.9125 0.7960 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5741.12293689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42257332
PAW double counting = 4731.96666719 -4747.15795860
entropy T*S EENTRO = -0.00634152
eigenvalues EBANDS = -849.25888326
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86704703 eV
energy without entropy = -65.86070551 energy(sigma->0) = -65.86493319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 63
total energy-change (2. order) :-0.1567541E-04 (-0.7868900E-07)
number of electron 61.9999988 magnetization
augmentation part 2.2231276 magnetization
Broyden mixing:
rms(total) = 0.36033E-04 rms(broyden)= 0.36002E-04
rms(prec ) = 0.49613E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
8.3969 6.3746 3.2961 2.4695 2.4695 2.3768 1.4847 1.4847 1.4515 1.4515
1.2106 1.2106 0.4231 0.4231 0.9989 0.9989 0.8695 0.8695 0.7950 0.7950
0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5741.12383715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42255156
PAW double counting = 4731.93727233 -4747.12849593
entropy T*S EENTRO = -0.00634783
eigenvalues EBANDS = -849.25803840
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86706270 eV
energy without entropy = -65.86071487 energy(sigma->0) = -65.86494676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.7179282E-05 (-0.3148400E-07)
number of electron 61.9999988 magnetization
augmentation part 2.2231276 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2467.90810552
-Hartree energ DENC = -5741.12501665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.42256631
PAW double counting = 4731.92980815 -4747.12105706
entropy T*S EENTRO = -0.00634609
eigenvalues EBANDS = -849.25685728
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86706988 eV
energy without entropy = -65.86072379 energy(sigma->0) = -65.86495452
--------------------------------------------------------------------------------------------------------
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 -70.5659 2 -70.4112 3 -70.3661 4 -70.0932 5-112.3741
6 -59.8082 7 -58.8919 8 -58.8480 9 -42.4245 10 -42.6053
11 -42.1664 12 -42.1712 13 -42.9460 14 -42.1229 15 -42.1397
16 -42.6028
E-fermi : -4.6792 XC(G=0): -0.7613 alpha+bet : -0.3478
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8463 2.00000
2 -26.7720 2.00000
3 -26.7657 2.00000
4 -26.7546 2.00000
5 -26.6930 2.00000
6 -19.9735 2.00000
7 -19.7619 2.00000
8 -19.4730 2.00000
9 -19.4331 2.00000
10 -19.2008 2.00000
11 -17.4748 2.00000
12 -14.3987 2.00000
13 -12.1790 2.00000
14 -11.5294 2.00000
15 -11.0208 2.00000
16 -10.3499 2.00000
17 -9.9059 2.00000
18 -9.8314 2.00000
19 -8.8848 2.00000
20 -8.8209 2.00000
21 -8.6846 2.00000
22 -8.6265 2.00000
23 -7.6608 2.00000
24 -7.2290 2.00000
25 -7.2061 2.00000
26 -7.0318 2.00000
27 -6.9931 2.00000
28 -6.8371 2.00000
29 -6.7824 2.00000
30 -6.7066 2.00000
31 -4.8142 1.90169
32 -4.5442 0.09831
33 -3.9178 -0.00000
34 -2.0310 -0.00000
35 -0.9693 -0.00000
36 -0.5791 -0.00000
37 -0.4109 -0.00000
38 -0.0030 -0.00000
39 0.1205 -0.00000
40 0.1761 -0.00000
41 0.3088 -0.00000
42 0.4574 -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
38.372 39.863 0.003 0.006 -0.043 0.004 0.007 -0.057
39.863 41.414 0.003 0.006 -0.045 0.004 0.008 -0.059
0.003 0.003 8.712 0.000 -0.002 11.267 0.000 -0.003
0.006 0.006 0.000 8.713 -0.004 0.000 11.268 -0.006
-0.043 -0.045 -0.002 -0.004 8.753 -0.003 -0.006 11.318
0.004 0.004 11.267 0.000 -0.003 14.593 0.000 -0.004
0.007 0.008 0.000 11.268 -0.006 0.000 14.595 -0.007
-0.057 -0.059 -0.003 -0.006 11.318 -0.004 -0.007 14.659
-0.004 -0.004 -0.010 0.000 0.000 -0.014 0.000 0.001
0.000 0.000 0.001 0.001 0.000 0.002 0.001 0.000
-0.018 -0.018 -0.000 0.002 0.005 -0.000 0.002 0.007
-0.007 -0.007 0.000 -0.010 0.001 0.000 -0.013 0.001
0.032 0.033 -0.001 -0.000 -0.009 -0.001 -0.000 -0.011
total augmentation occupancy for first ion, spin component: 1
4.675 -2.670 -0.155 -0.317 2.738 0.024 0.073 -0.777 0.011 -0.004 0.091 0.032 -0.159
-2.670 2.641 0.140 0.286 -2.478 -0.023 -0.070 0.740 -0.014 0.004 -0.102 -0.037 0.179
-0.155 0.140 2.123 0.002 -0.028 -0.073 -0.003 0.034 -0.028 0.003 -0.005 -0.002 0.006
-0.317 0.286 0.002 2.136 -0.073 -0.003 -0.085 0.075 -0.002 0.002 -0.007 -0.033 0.018
2.738 -2.478 -0.028 -0.073 2.707 0.034 0.075 -0.725 0.017 -0.001 0.100 0.038 -0.177
0.024 -0.023 -0.073 -0.003 0.034 0.005 0.002 -0.008 0.002 0.000 0.001 0.001 -0.002
0.073 -0.070 -0.003 -0.085 0.075 0.002 0.006 -0.021 0.001 0.000 0.003 0.003 -0.006
-0.777 0.740 0.034 0.075 -0.725 -0.008 -0.021 0.210 -0.004 0.001 -0.029 -0.011 0.051
0.011 -0.014 -0.028 -0.002 0.017 0.002 0.001 -0.004 0.001 0.000 0.001 0.000 -0.001
-0.004 0.004 0.003 0.002 -0.001 0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000
0.091 -0.102 -0.005 -0.007 0.100 0.001 0.003 -0.029 0.001 -0.000 0.004 0.002 -0.007
0.032 -0.037 -0.002 -0.033 0.038 0.001 0.003 -0.011 0.000 0.000 0.002 0.001 -0.003
-0.159 0.179 0.006 0.018 -0.177 -0.002 -0.006 0.051 -0.001 0.000 -0.007 -0.003 0.013
------------------------ 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 692.20703 757.14980 1018.55022 78.27559 25.62122 -128.84491
Hartree 1799.04886 1863.44215 2078.63444 142.87303 30.85038 -67.80028
E(xc) -243.24122 -243.19934 -243.11376 -0.44998 -0.00638 -0.32361
Local -3382.21209 -3528.43383 -4010.16697 -228.39128 -56.95588 192.76382
n-local 233.74755 239.74595 239.82452 -1.96681 -1.34286 -2.16653
augment 156.67203 154.88245 154.94577 -0.54441 0.10686 -0.66197
Kinetic 731.71185 754.59728 758.20492 9.56056 2.29932 7.84381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7819800 3.4684544 2.1631337 -0.6432914 0.5726543 0.8103413
in kB -2.1951383 1.1226422 0.7001462 -0.2082155 0.1853523 0.2622849
external PRESSURE = -0.1241166 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
-----------------------------------------------------------------------------------------------
-.204E+03 -.297E+02 -.510E+02 0.205E+03 0.296E+02 0.508E+02 -.475E+01 0.366E+00 0.640E+00 0.376E-03 0.660E-04 0.104E-03
-.178E+03 0.287E+03 0.338E+02 0.179E+03 -.288E+03 -.339E+02 -.317E+00 0.447E+00 0.894E-01 -.218E-03 -.365E-03 -.468E-04
-.672E+02 -.194E+03 0.270E+03 0.674E+02 0.195E+03 -.271E+03 -.342E-01 -.537E+00 0.885E+00 -.444E-03 0.174E-03 -.222E-03
0.809E+02 -.181E+03 -.243E+03 -.815E+02 0.181E+03 0.243E+03 0.850E+00 0.320E+00 0.388E+00 -.111E-02 -.263E-03 -.192E-03
-.423E+02 0.770E+01 0.334E+01 0.348E+02 -.106E+02 -.287E+01 0.597E+01 0.301E+01 -.337E+00 -.185E-02 0.190E-03 -.374E-03
0.432E+02 -.737E+02 0.152E+01 -.425E+02 0.739E+02 -.131E+01 -.256E+01 -.155E+01 -.317E+00 0.264E-03 0.211E-03 -.772E-04
0.846E+02 0.565E+02 0.124E+03 -.834E+02 -.564E+02 -.124E+03 0.197E+00 0.261E+00 0.614E+00 -.664E-04 0.676E-03 0.110E-02
0.892E+02 0.648E+02 -.116E+03 -.880E+02 -.645E+02 0.116E+03 0.205E+00 0.249E+00 -.949E+00 -.257E-04 0.655E-03 -.112E-02
0.504E+02 -.632E+02 0.168E+01 -.526E+02 0.686E+02 -.163E+01 0.299E+01 -.484E+01 0.603E-01 0.205E-03 -.385E-03 -.148E-04
0.743E+02 0.257E+02 0.224E+02 -.803E+02 -.275E+02 -.227E+02 0.529E+01 0.163E+01 0.324E+00 0.127E-03 0.121E-03 0.133E-03
-.147E+02 0.640E+02 0.238E+02 0.179E+02 -.687E+02 -.241E+02 -.317E+01 0.458E+01 0.244E+00 -.127E-03 0.193E-03 0.120E-03
0.958E+01 -.256E+02 0.677E+02 -.851E+01 0.288E+02 -.726E+02 -.104E+01 -.314E+01 0.460E+01 -.656E-04 -.148E-04 0.248E-03
-.665E+01 -.129E+02 -.276E+02 0.819E+01 0.128E+02 0.276E+02 0.167E+01 -.116E+00 -.338E+00 0.430E-04 0.263E-04 0.574E-04
0.133E+02 -.213E+02 -.688E+02 -.124E+02 0.247E+02 0.741E+02 -.882E+00 -.307E+01 -.485E+01 -.608E-04 -.188E-04 -.239E-03
-.150E+02 0.648E+02 -.241E+02 0.182E+02 -.695E+02 0.244E+02 -.317E+01 0.455E+01 -.400E+00 -.109E-03 0.174E-03 -.124E-03
0.752E+02 0.271E+02 -.181E+02 -.812E+02 -.289E+02 0.180E+02 0.532E+01 0.166E+01 -.119E-01 0.116E-03 0.117E-03 -.130E-03
-----------------------------------------------------------------------------------------------
-.656E+01 -.386E+01 -.640E+00 -.142E-12 -.639E-13 0.639E-13 0.658E+01 0.384E+01 0.637E+00 -.294E-02 0.156E-02 -.782E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.20030 9.10164 7.98515 -3.222191 0.229317 0.412349
8.56590 6.51012 6.48647 0.674360 -1.051502 -0.015569
7.62385 10.01387 4.67504 0.251080 0.569949 -0.646624
6.07403 9.81722 8.58522 0.258422 0.480481 0.676217
7.24757 8.58802 6.65546 -1.556456 0.080298 0.133989
3.51045 8.13485 6.86959 -1.889668 -1.333009 -0.104911
3.28260 7.37764 5.59324 1.323094 0.377401 0.211974
3.23030 7.33229 8.11927 1.405421 0.509151 -0.422392
2.94998 9.07797 6.86034 0.770849 0.564229 0.109488
2.24028 7.06414 5.54533 -0.650971 -0.162322 0.028180
3.90071 6.47331 5.55111 -0.013803 -0.174863 -0.092073
3.47861 7.98694 4.70899 0.038589 0.100937 -0.232220
9.45303 9.18659 8.19538 3.220126 -0.123485 -0.318451
3.38553 7.90941 9.02346 0.037665 0.268706 0.401631
3.85020 6.43024 8.18462 0.014247 -0.164420 -0.040978
2.19001 7.01446 8.10351 -0.660765 -0.170866 -0.100611
-----------------------------------------------------------------------------------
total drift: 0.017673 -0.020405 -0.003347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -65.8670698812 eV
energy without entropy= -65.8607237924 energy(sigma->0) = -65.86495452
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 1.449 2.736 0.009 4.194
2 1.450 2.810 0.012 4.273
3 1.448 2.814 0.011 4.274
4 1.452 2.802 0.009 4.262
5 1.098 0.720 9.964 11.782
6 0.690 1.352 0.026 2.069
7 0.676 1.518 0.027 2.221
8 0.676 1.518 0.027 2.220
9 0.165 0.002 0.000 0.167
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 0.103 0.001 0.000 0.103
14 0.167 0.002 0.000 0.170
15 0.165 0.002 0.000 0.167
16 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 10.20 16.29 10.09 36.57
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): 198.180
User time (sec): 180.504
System time (sec): 17.676
Elapsed time (sec): 199.012
Maximum memory used (kb): 882464.
Average memory used (kb): N/A
Minor page faults: 262146
Major page faults: 0
Voluntary context switches: 5490