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 22:07:07
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 0.525 0.608 0.532-
2 0.413 0.429 0.429- 5 2.45
3 0.371 0.663 0.310- 5 2.46
4 0.262 0.651 0.566- 5 3.05
5 0.357 0.569 0.443- 2 2.45 3 2.46 4 3.05
6 0.150 0.545 0.461- 9 1.10 7 1.49 8 1.51
7 0.143 0.496 0.375- 10 1.08 12 1.09 11 1.09 6 1.49
8 0.137 0.490 0.543- 14 1.08 16 1.08 15 1.10 6 1.51
9 0.124 0.607 0.460- 6 1.10
10 0.096 0.474 0.369- 7 1.08
11 0.171 0.437 0.373- 7 1.09
12 0.152 0.538 0.318- 7 1.09
13 0.437 0.605 0.540-
14 0.142 0.527 0.604- 8 1.08
15 0.166 0.430 0.547- 8 1.10
16 0.090 0.467 0.539- 8 1.08
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.4666666667
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 22.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4950.0000
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.524862430 0.607571850 0.531990700
0.413154760 0.428650130 0.428774900
0.371216240 0.663165020 0.309960770
0.261829390 0.650506370 0.566465220
0.357213340 0.569382530 0.443186170
0.150334130 0.544963120 0.461169020
0.142558550 0.496036510 0.375163630
0.136769160 0.489530800 0.542600680
0.124020220 0.606972620 0.460372930
0.095745710 0.474046130 0.369344220
0.171480610 0.436688950 0.372870060
0.152140830 0.538007300 0.317624890
0.436524660 0.604731880 0.540230440
0.141921960 0.526940560 0.603557320
0.165756440 0.430368410 0.547309570
0.090077530 0.467017240 0.538858010
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)
0.52486243 0.60757185 0.53199070
0.41315476 0.42865013 0.42877490
0.37121624 0.66316502 0.30996077
0.26182939 0.65050637 0.56646522
0.35721334 0.56938253 0.44318617
0.15033413 0.54496312 0.46116902
0.14255855 0.49603651 0.37516363
0.13676916 0.48953080 0.54260068
0.12402022 0.60697262 0.46037293
0.09574571 0.47404613 0.36934422
0.17148061 0.43668895 0.37287006
0.15214083 0.53800730 0.31762489
0.43652466 0.60473188 0.54023044
0.14192196 0.52694056 0.60355732
0.16575644 0.43036841 0.54730957
0.09007753 0.46701724 0.53885801
position of ions in cartesian coordinates (Angst):
11.54697346 9.11357775 7.97986050
9.08940472 6.42975195 6.43162350
8.16675728 9.94747530 4.64941155
5.76024658 9.75759555 8.49697830
7.85869348 8.54073795 6.64779255
3.30735086 8.17444680 6.91753530
3.13628810 7.44054765 5.62745445
3.00892152 7.34296200 8.13901020
2.72844484 9.10458930 6.90559395
2.10640562 7.11069195 5.54016330
3.77257342 6.55033425 5.59305090
3.34709826 8.07010950 4.76437335
9.60354252 9.07097820 8.10345660
3.12228312 7.90410840 9.05335980
3.64664168 6.45552615 8.20964355
1.98170566 7.00525860 8.08287015
--------------------------------------------------------------------------------------------------------
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 279496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1892. 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 1488
Maximum index for augmentation-charges 2027 (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) : 0.3650893E+03 (-0.1502044E+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 = 2188.36894028
-Hartree energ DENC = -5368.18143922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.93311696
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = -0.01945334
eigenvalues EBANDS = -506.08323242
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.08927385 eV
energy without entropy = 365.10872719 energy(sigma->0) = 365.09575830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3134313E+03 (-0.3057733E+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 = 2188.36894028
-Hartree energ DENC = -5368.18143922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.93311696
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = -0.03005197
eigenvalues EBANDS = -819.50393048
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.65797716 eV
energy without entropy = 51.68802913 energy(sigma->0) = 51.66799448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1142593E+03 (-0.1136298E+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 = 2188.36894028
-Hartree energ DENC = -5368.18143922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.93311696
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.03100463
eigenvalues EBANDS = -933.82428038
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.60131614 eV
energy without entropy = -62.63232077 energy(sigma->0) = -62.61165102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1077395E+02 (-0.1072829E+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 = 2188.36894028
-Hartree energ DENC = -5368.18143922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.93311696
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01175618
eigenvalues EBANDS = -944.57898159
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.37526580 eV
energy without entropy = -73.38702198 energy(sigma->0) = -73.37918453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.2698099E+00 (-0.2696136E+00)
number of electron 61.9999944 magnetization
augmentation part 2.4900948 magnetization
Broyden mixing:
rms(total) = 0.15365E+01 rms(broyden)= 0.15358E+01
rms(prec ) = 0.17291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5368.18143922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.93311696
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01216471
eigenvalues EBANDS = -944.84920006
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.64507573 eV
energy without entropy = -73.65724045 energy(sigma->0) = -73.64913064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.5152917E+01 (-0.5226431E+01)
number of electron 61.9999932 magnetization
augmentation part 2.1025943 magnetization
Broyden mixing:
rms(total) = 0.10188E+01 rms(broyden)= 0.10170E+01
rms(prec ) = 0.11032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
0.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5408.97437142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.86267813
PAW double counting = 3579.65590725 -3591.60812392
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -904.19051216
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.49215882 eV
energy without entropy = -68.50375464 energy(sigma->0) = -68.49602409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.2370201E+01 (-0.4588271E+00)
number of electron 61.9999932 magnetization
augmentation part 2.1348256 magnetization
Broyden mixing:
rms(total) = 0.61855E+00 rms(broyden)= 0.61844E+00
rms(prec ) = 0.66407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
0.9981 1.5200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5419.96765687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 155.79190747
PAW double counting = 3894.50311354 -3907.70760902
entropy T*S EENTRO = 0.01159919
eigenvalues EBANDS = -890.50398002
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.12195824 eV
energy without entropy = -66.13355743 energy(sigma->0) = -66.12582463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.5472829E+00 (-0.1812736E+01)
number of electron 61.9999941 magnetization
augmentation part 2.5157253 magnetization
Broyden mixing:
rms(total) = 0.88275E+00 rms(broyden)= 0.88101E+00
rms(prec ) = 0.10393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
1.8941 0.6801 0.6801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5438.61882535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.09904282
PAW double counting = 4377.58228098 -4392.74916113
entropy T*S EENTRO = 0.02047299
eigenvalues EBANDS = -871.75371898
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.66924117 eV
energy without entropy = -66.68971416 energy(sigma->0) = -66.67606550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.8758814E+00 (-0.1582884E+01)
number of electron 61.9999932 magnetization
augmentation part 2.1235728 magnetization
Broyden mixing:
rms(total) = 0.31797E+00 rms(broyden)= 0.31436E+00
rms(prec ) = 0.37124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
2.0111 1.3474 0.6074 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5444.18936231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.50986296
PAW double counting = 4470.51727247 -4484.90374231
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -866.48965393
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.79335980 eV
energy without entropy = -65.80495562 energy(sigma->0) = -65.79722507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.1891232E+00 (-0.5275500E-01)
number of electron 61.9999932 magnetization
augmentation part 2.1339399 magnetization
Broyden mixing:
rms(total) = 0.23848E+00 rms(broyden)= 0.23835E+00
rms(prec ) = 0.28974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
2.3115 1.3090 0.5799 0.5799 0.8661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5448.21209268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.73406128
PAW double counting = 4579.28727696 -4594.18548652
entropy T*S EENTRO = 0.01238847
eigenvalues EBANDS = -861.99105157
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.60423657 eV
energy without entropy = -65.61662504 energy(sigma->0) = -65.60836606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.1483425E+00 (-0.6100169E-02)
number of electron 61.9999932 magnetization
augmentation part 2.1284605 magnetization
Broyden mixing:
rms(total) = 0.21678E+00 rms(broyden)= 0.21676E+00
rms(prec ) = 0.26636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
2.3244 1.0997 1.0997 0.6407 0.6407 0.5588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5451.16052251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.87268595
PAW double counting = 4624.79721136 -4639.87922712
entropy T*S EENTRO = 0.04861411
eigenvalues EBANDS = -858.88532331
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.45589404 eV
energy without entropy = -65.50450815 energy(sigma->0) = -65.47209874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.7310248E-01 (-0.2598459E-02)
number of electron 61.9999933 magnetization
augmentation part 2.1539179 magnetization
Broyden mixing:
rms(total) = 0.14089E+00 rms(broyden)= 0.14086E+00
rms(prec ) = 0.17623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.3086 1.3607 0.9493 0.9493 0.6361 0.6361 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5452.59563409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.89817040
PAW double counting = 4626.86898591 -4642.00818581
entropy T*S EENTRO = 0.00867791
eigenvalues EBANDS = -857.30547336
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.38279155 eV
energy without entropy = -65.39146946 energy(sigma->0) = -65.38568419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.9454214E-02 (-0.1021907E-01)
number of electron 61.9999936 magnetization
augmentation part 2.2811634 magnetization
Broyden mixing:
rms(total) = 0.19100E+00 rms(broyden)= 0.18999E+00
rms(prec ) = 0.22611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
2.3176 1.5855 1.1525 1.1525 0.8747 0.8747 0.6028 0.6028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5455.48395136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.92382014
PAW double counting = 4625.65267201 -4640.85926154
entropy T*S EENTRO = -0.10246611
eigenvalues EBANDS = -854.25481796
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37333734 eV
energy without entropy = -65.27087123 energy(sigma->0) = -65.33918197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1715031E-01 (-0.2754277E-02)
number of electron 61.9999935 magnetization
augmentation part 2.2334627 magnetization
Broyden mixing:
rms(total) = 0.67699E-01 rms(broyden)= 0.67630E-01
rms(prec ) = 0.79546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
2.2726 1.8357 1.8357 0.9649 0.9649 0.8584 0.8584 0.6145 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5456.45904295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94730275
PAW double counting = 4625.26129097 -4640.38878465
entropy T*S EENTRO = -0.07960850
eigenvalues EBANDS = -853.38801213
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.35618703 eV
energy without entropy = -65.27657853 energy(sigma->0) = -65.32965086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4520039E-02 (-0.2506577E-03)
number of electron 61.9999934 magnetization
augmentation part 2.2309287 magnetization
Broyden mixing:
rms(total) = 0.58676E-01 rms(broyden)= 0.58669E-01
rms(prec ) = 0.69225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.5025 2.5025 1.5508 1.5508 0.8469 0.8469 0.8307 0.8307 0.6029 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5457.94745874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.97306425
PAW double counting = 4622.98595448 -4638.06047438
entropy T*S EENTRO = -0.07845310
eigenvalues EBANDS = -851.98400707
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.36070707 eV
energy without entropy = -65.28225397 energy(sigma->0) = -65.33455604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.5974338E-02 (-0.1064615E-02)
number of electron 61.9999933 magnetization
augmentation part 2.1902692 magnetization
Broyden mixing:
rms(total) = 0.51142E-01 rms(broyden)= 0.50779E-01
rms(prec ) = 0.62630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
2.6728 2.6728 1.8096 1.4825 0.9439 0.9439 0.9425 0.6175 0.6175 0.7545
0.7545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5458.82703962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.97756421
PAW double counting = 4618.29054080 -4633.31807840
entropy T*S EENTRO = -0.04427111
eigenvalues EBANDS = -851.19606477
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.36668141 eV
energy without entropy = -65.32241029 energy(sigma->0) = -65.35192437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3493668E-02 (-0.7279886E-03)
number of electron 61.9999934 magnetization
augmentation part 2.2281977 magnetization
Broyden mixing:
rms(total) = 0.44855E-01 rms(broyden)= 0.44639E-01
rms(prec ) = 0.53751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
4.0017 2.6476 2.0061 1.2525 1.0254 1.0254 0.9453 0.9453 0.8436 0.6154
0.6154 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5459.79232619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98643164
PAW double counting = 4617.61181486 -4632.66650129
entropy T*S EENTRO = -0.07671598
eigenvalues EBANDS = -850.18354561
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37017508 eV
energy without entropy = -65.29345910 energy(sigma->0) = -65.34460308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.2303232E-02 (-0.2509761E-03)
number of electron 61.9999934 magnetization
augmentation part 2.2097066 magnetization
Broyden mixing:
rms(total) = 0.53784E-02 rms(broyden)= 0.50652E-02
rms(prec ) = 0.63245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
4.5067 2.6067 1.9213 1.4371 1.2667 1.2667 0.9078 0.9078 0.6173 0.6173
0.8256 0.8256 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5460.43070160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98964740
PAW double counting = 4616.01155968 -4631.04103989
entropy T*S EENTRO = -0.06294551
eigenvalues EBANDS = -849.58966587
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37247831 eV
energy without entropy = -65.30953280 energy(sigma->0) = -65.35149647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3935306E-02 (-0.1566868E-03)
number of electron 61.9999934 magnetization
augmentation part 2.2260022 magnetization
Broyden mixing:
rms(total) = 0.38199E-01 rms(broyden)= 0.38143E-01
rms(prec ) = 0.46288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
5.8648 2.7753 2.1069 2.1069 1.2686 1.2686 0.9251 0.9251 0.9031 0.8807
0.8807 0.6146 0.6146 0.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5460.85784148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98974231
PAW double counting = 4616.27075568 -4631.31192879
entropy T*S EENTRO = -0.07563727
eigenvalues EBANDS = -849.14217154
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37641361 eV
energy without entropy = -65.30077635 energy(sigma->0) = -65.35120119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2056248E-03 (-0.7126350E-04)
number of electron 61.9999934 magnetization
augmentation part 2.2153465 magnetization
Broyden mixing:
rms(total) = 0.11279E-01 rms(broyden)= 0.11219E-01
rms(prec ) = 0.13677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
6.0444 2.6957 2.6957 1.9533 1.2449 1.2449 0.9237 0.9237 0.6146 0.6146
0.8992 0.8992 0.9469 0.9469 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5460.91505531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98687442
PAW double counting = 4616.33822900 -4631.37046053
entropy T*S EENTRO = -0.06724108
eigenvalues EBANDS = -849.09963321
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37661924 eV
energy without entropy = -65.30937816 energy(sigma->0) = -65.35420555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.8109492E-03 (-0.2053289E-04)
number of electron 61.9999934 magnetization
augmentation part 2.2098224 magnetization
Broyden mixing:
rms(total) = 0.28697E-02 rms(broyden)= 0.26783E-02
rms(prec ) = 0.32278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
6.4582 3.4096 2.4148 1.6847 1.6847 1.2841 1.2841 0.9236 0.9236 0.6147
0.6147 0.8603 0.8603 0.8971 0.8971 0.5816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5460.91855908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98565435
PAW double counting = 4616.81831045 -4631.84955975
entropy T*S EENTRO = -0.06289682
eigenvalues EBANDS = -849.10104682
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37743019 eV
energy without entropy = -65.31453336 energy(sigma->0) = -65.35646458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.7200885E-03 (-0.4522285E-05)
number of electron 61.9999934 magnetization
augmentation part 2.2112319 magnetization
Broyden mixing:
rms(total) = 0.12743E-02 rms(broyden)= 0.12742E-02
rms(prec ) = 0.16396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
6.9901 3.6838 2.2595 2.1250 2.1250 1.1872 1.1872 0.9198 0.9198 0.6147
0.6147 0.9984 0.9984 0.9398 0.8714 0.8714 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5460.97390214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98408745
PAW double counting = 4616.61093733 -4631.64565245
entropy T*S EENTRO = -0.06413066
eigenvalues EBANDS = -849.04015728
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37815028 eV
energy without entropy = -65.31401962 energy(sigma->0) = -65.35677339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.3717740E-03 (-0.2404882E-05)
number of electron 61.9999934 magnetization
augmentation part 2.2098565 magnetization
Broyden mixing:
rms(total) = 0.23185E-02 rms(broyden)= 0.23092E-02
rms(prec ) = 0.27806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
7.4322 4.2884 2.5031 2.5031 1.8737 1.2411 1.2411 0.9217 0.9217 0.6146
0.6146 1.1377 1.0396 1.0396 0.8714 0.8714 0.8519 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5460.98815172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98316931
PAW double counting = 4616.46847289 -4631.50233986
entropy T*S EENTRO = -0.06296984
eigenvalues EBANDS = -849.02737031
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37852205 eV
energy without entropy = -65.31555221 energy(sigma->0) = -65.35753210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1835112E-03 (-0.9673063E-06)
number of electron 61.9999934 magnetization
augmentation part 2.2098709 magnetization
Broyden mixing:
rms(total) = 0.21962E-02 rms(broyden)= 0.21959E-02
rms(prec ) = 0.26519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7653
7.6200 4.9035 2.7004 2.7004 1.8562 1.8562 1.2035 1.2035 0.9211 0.9211
0.6147 0.6147 1.1307 1.1307 0.8715 0.8715 0.9191 0.9191 0.5822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5461.00588995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98284013
PAW double counting = 4616.41894013 -4631.45306550
entropy T*S EENTRO = -0.06298388
eigenvalues EBANDS = -849.00921398
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37870556 eV
energy without entropy = -65.31572168 energy(sigma->0) = -65.35771094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 57
total energy-change (2. order) :-0.9270362E-04 (-0.1482387E-05)
number of electron 61.9999934 magnetization
augmentation part 2.2115378 magnetization
Broyden mixing:
rms(total) = 0.21264E-02 rms(broyden)= 0.21126E-02
rms(prec ) = 0.25470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7577
7.8816 5.0800 2.7413 2.7413 1.8809 1.8809 1.1963 1.1963 1.2371 1.2371
0.9214 0.9214 0.6147 0.6147 0.9761 0.8902 0.8902 0.8350 0.8350 0.5819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5461.02996068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98292918
PAW double counting = 4616.39182980 -4631.42653854
entropy T*S EENTRO = -0.06439337
eigenvalues EBANDS = -848.98333214
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37879827 eV
energy without entropy = -65.31440490 energy(sigma->0) = -65.35733381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3369934E-04 (-0.2331717E-06)
number of electron 61.9999934 magnetization
augmentation part 2.2112338 magnetization
Broyden mixing:
rms(total) = 0.13201E-02 rms(broyden)= 0.13201E-02
rms(prec ) = 0.15881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7967
8.0065 5.6344 2.8150 2.8150 2.1057 1.6017 1.5015 1.5015 1.1837 1.1837
0.9217 0.9217 0.6147 0.6147 1.0889 1.0889 0.8948 0.8948 0.8804 0.8804
0.5820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5461.02873245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98285796
PAW double counting = 4616.38870723 -4631.42305395
entropy T*S EENTRO = -0.06412757
eigenvalues EBANDS = -848.98515066
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37883196 eV
energy without entropy = -65.31470439 energy(sigma->0) = -65.35745611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 57
total energy-change (2. order) :-0.3458581E-04 (-0.4724398E-06)
number of electron 61.9999934 magnetization
augmentation part 2.2103702 magnetization
Broyden mixing:
rms(total) = 0.90627E-03 rms(broyden)= 0.89708E-03
rms(prec ) = 0.10892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8318
8.3189 5.9054 3.4173 2.5451 2.5451 1.8105 1.5452 1.5452 1.2197 1.2197
0.9220 0.9220 0.6147 0.6147 1.0651 1.0651 0.9270 0.9270 0.8658 0.8658
0.8566 0.5820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5461.02311101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98272884
PAW double counting = 4616.39651710 -4631.43025714
entropy T*S EENTRO = -0.06340908
eigenvalues EBANDS = -848.99200274
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37886655 eV
energy without entropy = -65.31545747 energy(sigma->0) = -65.35773019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1278978E-04 (-0.8216878E-07)
number of electron 61.9999934 magnetization
augmentation part 2.2105594 magnetization
Broyden mixing:
rms(total) = 0.41045E-03 rms(broyden)= 0.41044E-03
rms(prec ) = 0.49722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
8.4421 6.1704 3.6472 2.4842 2.4842 1.7519 1.7519 1.5010 1.2594 1.2594
0.9218 0.9218 1.1199 1.1199 0.6147 0.6147 0.9723 0.9723 0.8769 0.8769
0.8764 0.8764 0.5820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5461.02563817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98274996
PAW double counting = 4616.40725368 -4631.44118151
entropy T*S EENTRO = -0.06357116
eigenvalues EBANDS = -848.98915962
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37887934 eV
energy without entropy = -65.31530818 energy(sigma->0) = -65.35768895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 57
total energy-change (2. order) :-0.7149020E-05 (-0.3222287E-07)
number of electron 61.9999934 magnetization
augmentation part 2.2105594 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 2188.36894028
-Hartree energ DENC = -5461.02609182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.98272632
PAW double counting = 4616.40007345 -4631.43406873
entropy T*S EENTRO = -0.06366716
eigenvalues EBANDS = -848.98852603
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.37888649 eV
energy without entropy = -65.31521933 energy(sigma->0) = -65.35766410
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0178 1.0894 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -69.7895 2 -70.2592 3 -70.3746 4 -69.7384 5-112.2462
6 -60.8920 7 -59.6288 8 -59.3822 9 -43.1588 10 -43.5312
11 -42.8677 12 -42.8584 13 -41.9868 14 -42.5862 15 -42.6617
16 -43.2720
E-fermi : -5.2741 XC(G=0): -0.7759 alpha+bet : -0.3478
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7144 2.00000
2 -26.6506 2.00000
3 -26.6242 2.00000
4 -26.6175 2.00000
5 -26.5339 2.00000
6 -20.7861 2.00000
7 -19.6884 2.00000
8 -19.3796 2.00000
9 -18.5944 2.00000
10 -18.5877 2.00000
11 -18.1457 2.00000
12 -15.1064 2.00000
13 -12.2594 2.00000
14 -12.0466 2.00000
15 -11.7120 2.00000
16 -11.0451 2.00000
17 -10.4664 2.00000
18 -9.5340 2.00000
19 -9.3434 2.00000
20 -9.0529 2.00000
21 -8.5979 2.00000
22 -7.9410 2.00000
23 -7.3817 2.00000
24 -7.0807 2.00000
25 -7.0336 2.00000
26 -6.8892 2.00000
27 -6.7490 2.00000
28 -6.3494 2.00000
29 -6.1702 2.00000
30 -6.0874 2.00000
31 -5.3558 1.63133
32 -5.1924 0.36867
33 -4.2907 -0.00000
34 -1.6245 -0.00000
35 -1.1073 -0.00000
36 -0.8647 -0.00000
37 -0.5965 -0.00000
38 -0.1392 -0.00000
39 -0.0922 -0.00000
40 0.0014 -0.00000
41 0.2477 0.00000
42 0.3422 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
38.009 39.487 0.000 0.002 -0.027 0.000 0.003 -0.035
39.487 41.025 0.000 0.002 -0.028 0.000 0.003 -0.037
0.000 0.000 8.641 -0.000 -0.000 11.174 -0.000 -0.000
0.002 0.002 -0.000 8.642 -0.002 -0.000 11.175 -0.002
-0.027 -0.028 -0.000 -0.002 8.678 -0.000 -0.002 11.221
0.000 0.000 11.174 -0.000 -0.000 14.473 -0.000 -0.000
0.003 0.003 -0.000 11.175 -0.002 -0.000 14.474 -0.003
-0.035 -0.037 -0.000 -0.002 11.221 -0.000 -0.003 14.533
-0.000 -0.000 -0.006 -0.000 -0.000 -0.008 -0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 0.001 0.000 -0.000
-0.016 -0.017 -0.000 0.001 0.003 -0.000 0.001 0.003
-0.003 -0.003 -0.000 -0.006 0.000 -0.000 -0.008 0.000
0.029 0.030 -0.000 -0.000 -0.004 -0.000 -0.000 -0.006
total augmentation occupancy for first ion, spin component: 1
3.825 -1.859 0.016 -0.104 1.805 -0.021 0.013 -0.559 -0.009 -0.002 0.057 0.004 -0.097
-1.859 1.870 -0.016 0.090 -1.605 0.020 -0.011 0.514 0.007 0.001 -0.067 -0.007 0.116
0.016 -0.016 2.165 -0.000 0.013 -0.098 0.001 -0.005 -0.017 0.000 0.001 0.000 -0.001
-0.104 0.090 -0.000 2.171 -0.015 0.001 -0.105 0.024 0.000 -0.000 -0.004 -0.020 0.006
1.805 -1.605 0.013 -0.015 2.263 -0.005 0.024 -0.498 -0.004 0.001 0.063 0.012 -0.111
-0.021 0.020 -0.098 0.001 -0.005 0.006 0.001 0.004 0.001 0.000 -0.000 0.000 0.000
0.013 -0.011 0.001 -0.105 0.024 0.001 0.006 -0.005 0.000 0.000 0.001 0.001 -0.001
-0.559 0.514 -0.005 0.024 -0.498 0.004 -0.005 0.146 0.002 0.000 -0.019 -0.002 0.033
-0.009 0.007 -0.017 0.000 -0.004 0.001 0.000 0.002 0.000 0.000 -0.000 0.000 0.000
-0.002 0.001 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.057 -0.067 0.001 -0.004 0.063 -0.000 0.001 -0.019 -0.000 0.000 0.003 0.000 -0.004
0.004 -0.007 0.000 -0.020 0.012 0.000 0.001 -0.002 0.000 0.000 0.000 0.000 -0.001
-0.097 0.116 -0.001 0.006 -0.111 0.000 -0.001 0.033 0.000 -0.000 -0.004 -0.001 0.008
------------------------ 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 764.28288 627.70118 796.38395 26.19803 -42.04219 -99.02508
Hartree 1860.13950 1720.79315 1880.09354 81.43973 -4.26257 -65.58271
E(xc) -242.79131 -242.79952 -242.76502 -0.34307 -0.08433 -0.11798
Local -3513.09584 -3256.16662 -3590.80718 -109.91489 44.85860 164.95524
n-local 233.68906 240.40561 239.62070 -1.80901 -2.36843 -1.05316
augment 156.41575 154.48363 154.38975 -0.34046 0.05710 -0.42109
Kinetic 729.46392 752.70571 757.81168 2.93811 3.13737 0.17373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6120352 2.4071494 0.0114197 -1.8315586 -0.7044404 -1.0710508
in kB -2.1401319 0.7791273 0.0036963 -0.5928246 -0.2280078 -0.3466693
external PRESSURE = -0.4524361 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
-----------------------------------------------------------------------------------------------
-.197E+03 -.370E+02 -.613E+02 0.198E+03 0.370E+02 0.612E+02 -.352E+01 0.695E-01 0.335E+00 0.711E-03 0.164E-03 0.221E-03
-.160E+03 0.288E+03 0.357E+02 0.161E+03 -.289E+03 -.358E+02 -.767E+00 0.257E+00 -.374E+00 -.316E-03 -.806E-03 -.222E-03
-.568E+02 -.186E+03 0.263E+03 0.571E+02 0.187E+03 -.264E+03 -.340E+00 -.824E+00 0.730E+00 -.695E-03 0.409E-03 -.697E-03
0.773E+02 -.138E+03 -.165E+03 -.773E+02 0.138E+03 0.165E+03 -.176E+00 -.595E+00 -.807E+00 -.209E-02 -.645E-03 -.523E-03
0.102E+02 -.867E+01 -.503E+02 -.110E+02 0.129E+02 0.618E+02 0.886E+00 -.303E+01 -.958E+01 -.343E-02 -.666E-03 -.221E-02
0.215E+02 -.791E+02 0.172E+01 -.230E+02 0.790E+02 -.951E+00 -.130E+01 -.117E+01 -.352E+00 0.642E-03 0.160E-03 -.268E-03
0.663E+02 0.490E+02 0.122E+03 -.649E+02 -.491E+02 -.123E+03 0.612E+00 0.611E+00 0.117E+01 -.790E-04 0.132E-02 0.246E-02
0.790E+02 0.633E+02 -.108E+03 -.776E+02 -.632E+02 0.109E+03 0.307E+00 0.462E+00 -.168E+01 0.174E-03 0.136E-02 -.245E-02
0.478E+02 -.623E+02 0.221E+01 -.502E+02 0.679E+02 -.208E+01 0.316E+01 -.488E+01 0.609E-01 0.494E-03 -.833E-03 -.424E-04
0.713E+02 0.258E+02 0.247E+02 -.774E+02 -.278E+02 -.252E+02 0.533E+01 0.177E+01 0.587E+00 0.261E-03 0.229E-03 0.295E-03
-.193E+02 0.605E+02 0.225E+02 0.226E+02 -.654E+02 -.228E+02 -.329E+01 0.455E+01 0.213E+00 -.226E-03 0.384E-03 0.273E-03
0.487E+01 -.282E+02 0.653E+02 -.369E+01 0.316E+02 -.702E+02 -.114E+01 -.329E+01 0.456E+01 -.980E-04 -.335E-04 0.502E-03
-.155E+02 -.140E+02 -.352E+02 0.169E+02 0.141E+02 0.352E+02 0.601E+00 -.662E-01 -.416E+00 0.605E-04 0.631E-04 0.158E-03
0.131E+02 -.210E+02 -.678E+02 -.124E+02 0.244E+02 0.734E+02 -.703E+00 -.307E+01 -.505E+01 -.519E-04 -.497E-05 -.448E-03
-.184E+02 0.626E+02 -.225E+02 0.217E+02 -.673E+02 0.229E+02 -.329E+01 0.452E+01 -.467E+00 -.151E-03 0.321E-03 -.279E-03
0.734E+02 0.283E+02 -.150E+02 -.796E+02 -.303E+02 0.147E+02 0.537E+01 0.181E+01 0.150E+00 0.223E-03 0.220E-03 -.276E-03
-----------------------------------------------------------------------------------------------
-.172E+01 0.286E+01 0.109E+02 0.284E-13 0.000E+00 0.604E-13 0.174E+01 -.288E+01 -.109E+02 -.457E-02 0.164E-02 -.351E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.54697 9.11358 7.97986 -2.477998 0.016841 0.210186
9.08940 6.42975 6.43162 0.272541 -1.313259 -0.427450
8.16676 9.94748 4.64941 -0.042342 0.336047 -0.801555
5.76025 9.75760 8.49698 -0.212143 -0.513110 -0.706939
7.85869 8.54074 6.64779 0.148533 1.160154 1.837447
3.30735 8.17445 6.91754 -2.801887 -1.203534 0.418922
3.13629 7.44055 5.62745 2.005908 0.548400 0.187900
3.00892 7.34296 8.13901 1.690841 0.604817 -0.342242
2.72844 9.10459 6.90559 0.830608 0.643507 0.191150
2.10641 7.11069 5.54016 -0.749285 -0.141899 0.130180
3.77257 6.55033 5.59305 0.011458 -0.256463 -0.128274
3.34710 8.07011 4.76437 0.044252 0.148269 -0.332605
9.60354 9.07098 8.10346 2.011674 0.042498 -0.476131
3.12228 7.90411 9.05336 0.028713 0.358964 0.520014
3.64664 6.45553 8.20964 0.043233 -0.204734 -0.065943
1.98171 7.00526 8.08287 -0.804107 -0.226497 -0.214660
-----------------------------------------------------------------------------------
total drift: 0.023017 -0.017093 -0.000546
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -65.3788864894 eV
energy without entropy= -65.3152193257 energy(sigma->0) = -65.35766410
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.451 2.730 0.005 4.187
2 1.448 2.819 0.012 4.280
3 1.447 2.816 0.011 4.274
4 1.450 2.759 0.003 4.211
5 1.128 0.687 9.944 11.759
6 0.697 1.336 0.027 2.060
7 0.677 1.528 0.027 2.231
8 0.677 1.526 0.026 2.230
9 0.164 0.002 0.000 0.167
10 0.162 0.002 0.000 0.165
11 0.165 0.002 0.000 0.167
12 0.166 0.002 0.000 0.168
13 0.100 0.000 0.000 0.101
14 0.167 0.002 0.000 0.170
15 0.164 0.002 0.000 0.166
16 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 10.23 16.22 10.06 36.50
total amount of memory used by VASP MPI-rank0 279496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1892. 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): 203.179
User time (sec): 184.991
System time (sec): 18.188
Elapsed time (sec): 203.524
Maximum memory used (kb): 881708.
Average memory used (kb): N/A
Minor page faults: 297903
Major page faults: 0
Voluntary context switches: 5818