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 2024.08.22 21:07:50
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] 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)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.386 0.474 0.469- 3 1.67 2 1.68 7 1.88 5 1.96
2 0.464 0.498 0.500- 4 1.36 1 1.68
3 0.360 0.375 0.504- 6 1.42 1 1.67
4 0.532 0.506 0.496- 8 1.05 9 1.13 20 1.17 2 1.36
5 0.308 0.544 0.506- 11 1.11 13 1.11 12 1.11 1 1.96
6 0.375 0.324 0.581- 14 1.10 15 1.11 16 1.11 3 1.42
7 0.377 0.467 0.344- 18 1.10 17 1.11 19 1.12 1 1.88
8 0.550 0.457 0.540- 4 1.05
9 0.546 0.502 0.424- 4 1.13
10 0.703 0.531 0.456-
11 0.265 0.509 0.476- 5 1.11
12 0.293 0.546 0.577- 5 1.11
13 0.304 0.613 0.480- 5 1.11
14 0.378 0.254 0.561- 6 1.10
15 0.423 0.345 0.611- 6 1.11
16 0.333 0.328 0.630- 6 1.11
17 0.379 0.535 0.316- 7 1.11
18 0.418 0.425 0.316- 7 1.10
19 0.327 0.436 0.332- 7 1.12
20 0.561 0.569 0.522- 4 1.17
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.385787370 0.474219230 0.468788230
0.464427750 0.498218840 0.500043960
0.360092470 0.374519210 0.503592230
0.532292200 0.505898560 0.496103980
0.307673750 0.544158730 0.505823440
0.374661150 0.324120450 0.581131020
0.377437170 0.466606710 0.344431030
0.550195570 0.456887450 0.539668530
0.546345520 0.501674660 0.423525030
0.703266840 0.531113010 0.455710700
0.264556530 0.509058800 0.475752350
0.293326860 0.546387640 0.577453080
0.303532370 0.613191070 0.479518140
0.377899250 0.253761810 0.561479130
0.422739090 0.345274750 0.611309810
0.333244580 0.327988110 0.630330470
0.378581210 0.534638680 0.316005760
0.417539880 0.424656920 0.316405370
0.327346570 0.436238530 0.332225120
0.560601420 0.569190830 0.521786110
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
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
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)
0.050000000 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
0.050000000 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= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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= -0.914E-26a.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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 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)
0.38578737 0.47421923 0.46878823
0.46442775 0.49821884 0.50004396
0.36009247 0.37451921 0.50359223
0.53229220 0.50589856 0.49610398
0.30767375 0.54415873 0.50582344
0.37466115 0.32412045 0.58113102
0.37743717 0.46660671 0.34443103
0.55019557 0.45688745 0.53966853
0.54634552 0.50167466 0.42352503
0.70326684 0.53111301 0.45571070
0.26455653 0.50905880 0.47575235
0.29332686 0.54638764 0.57745308
0.30353237 0.61319107 0.47951814
0.37789925 0.25376181 0.56147913
0.42273909 0.34527475 0.61130981
0.33324458 0.32798811 0.63033047
0.37858121 0.53463868 0.31600576
0.41753988 0.42465692 0.31640537
0.32734657 0.43623853 0.33222512
0.56060142 0.56919083 0.52178611
position of ions in cartesian coordinates (Angst):
7.71574740 7.11328845 7.03182345
9.28855500 7.47328260 7.50065940
7.20184940 5.61778815 7.55388345
10.64584400 7.58847840 7.44155970
6.15347500 8.16238095 7.58735160
7.49322300 4.86180675 8.71696530
7.54874340 6.99910065 5.16646545
11.00391140 6.85331175 8.09502795
10.92691040 7.52511990 6.35287545
14.06533680 7.96669515 6.83566050
5.29113060 7.63588200 7.13628525
5.86653720 8.19581460 8.66179620
6.07064740 9.19786605 7.19277210
7.55798500 3.80642715 8.42218695
8.45478180 5.17912125 9.16964715
6.66489160 4.91982165 9.45495705
7.57162420 8.01958020 4.74008640
8.35079760 6.36985380 4.74608055
6.54693140 6.54357795 4.98337680
11.21202840 8.53786245 7.82679165
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 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 140 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 349495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1492
Maximum index for augmentation-charges 2268 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3708942E+03 (-0.9283113E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3787.93639376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.92816005
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.01036351
eigenvalues EBANDS = -257.66062289
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.89424825 eV
energy without entropy = 370.88388473 energy(sigma->0) = 370.89079374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2867742E+03 (-0.2718747E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3787.93639376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.92816005
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05233883
eigenvalues EBANDS = -544.37211145
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84.12005734 eV
energy without entropy = 84.17239617 energy(sigma->0) = 84.13750361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1718384E+03 (-0.1690564E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3787.93639376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.92816005
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -716.20642425
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.71833559 eV
energy without entropy = -87.66191663 energy(sigma->0) = -87.69952927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2412029E+02 (-0.2406084E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3787.93639376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.92816005
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -740.32671334
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.83862468 eV
energy without entropy = -111.78220572 energy(sigma->0) = -111.81981836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6839046E+00 (-0.6835031E+00)
number of electron 44.9999996 magnetization
augmentation part 2.1570153 magnetization
Broyden mixing:
rms(total) = 0.18924E+01 rms(broyden)= 0.18906E+01
rms(prec ) = 0.20691E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3787.93639376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.92816005
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -741.01061791
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.52252925 eV
energy without entropy = -112.46611029 energy(sigma->0) = -112.50372293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1029201E+02 (-0.2580776E+01)
number of electron 44.9999999 magnetization
augmentation part 1.8475968 magnetization
Broyden mixing:
rms(total) = 0.92140E+00 rms(broyden)= 0.92116E+00
rms(prec ) = 0.97883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3885.76524075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.39723967
PAW double counting = 2056.24151144 -2045.75122356
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -637.24622648
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.23052339 eV
energy without entropy = -102.17410443 energy(sigma->0) = -102.21171707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1409086E+01 (-0.4061207E+00)
number of electron 45.0000000 magnetization
augmentation part 1.7848290 magnetization
Broyden mixing:
rms(total) = 0.45398E+00 rms(broyden)= 0.45387E+00
rms(prec ) = 0.48208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
1.3403 1.6457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3932.32632302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.13054793
PAW double counting = 2938.35094246 -2928.06854498
entropy T*S EENTRO = -0.05641454
eigenvalues EBANDS = -591.80148082
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.82143772 eV
energy without entropy = -100.76502318 energy(sigma->0) = -100.80263287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4498083E+00 (-0.5525929E-01)
number of electron 45.0000000 magnetization
augmentation part 1.8107651 magnetization
Broyden mixing:
rms(total) = 0.13723E+00 rms(broyden)= 0.13719E+00
rms(prec ) = 0.16674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
2.3064 1.1310 1.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3955.03728825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.52804703
PAW double counting = 3412.00526544 -3401.70215712
entropy T*S EENTRO = -0.03145032
eigenvalues EBANDS = -570.08388151
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37162945 eV
energy without entropy = -100.34017913 energy(sigma->0) = -100.36114601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3586152E+00 (-0.5287745E+00)
number of electron 45.0000000 magnetization
augmentation part 1.6814224 magnetization
Broyden mixing:
rms(total) = 0.63900E+00 rms(broyden)= 0.63814E+00
rms(prec ) = 0.78804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
2.2816 1.1499 1.1499 0.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3973.25647152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.38761234
PAW double counting = 3598.67525679 -3588.42387472
entropy T*S EENTRO = -0.05166977
eigenvalues EBANDS = -553.01093306
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.73024467 eV
energy without entropy = -100.67857490 energy(sigma->0) = -100.71302142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4217597E+00 (-0.1032831E-01)
number of electron 45.0000000 magnetization
augmentation part 1.7223312 magnetization
Broyden mixing:
rms(total) = 0.39472E+00 rms(broyden)= 0.39467E+00
rms(prec ) = 0.49137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0233
2.2665 1.1507 1.1507 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3970.50263184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.34886649
PAW double counting = 3585.08416446 -3574.80846705
entropy T*S EENTRO = -0.07486040
eigenvalues EBANDS = -555.30539195
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30848502 eV
energy without entropy = -100.23362462 energy(sigma->0) = -100.28353155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.5071522E-01 (-0.5947259E-01)
number of electron 45.0000000 magnetization
augmentation part 1.7893210 magnetization
Broyden mixing:
rms(total) = 0.40865E-01 rms(broyden)= 0.36030E-01
rms(prec ) = 0.53388E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
2.1515 1.6852 1.0981 1.0981 0.2527 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3969.68346362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.33544604
PAW double counting = 3579.54679187 -3569.25938645
entropy T*S EENTRO = -0.05134408
eigenvalues EBANDS = -556.09564882
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25776980 eV
energy without entropy = -100.20642572 energy(sigma->0) = -100.24065511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2948324E-01 (-0.1264051E-02)
number of electron 44.9999999 magnetization
augmentation part 1.8020071 magnetization
Broyden mixing:
rms(total) = 0.81782E-01 rms(broyden)= 0.81465E-01
rms(prec ) = 0.10771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
2.4071 2.4071 1.2102 1.0181 1.0181 0.2578 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3973.15349092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.42816662
PAW double counting = 3571.11161839 -3560.80589521
entropy T*S EENTRO = -0.03268638
eigenvalues EBANDS = -552.78480078
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28725304 eV
energy without entropy = -100.25456665 energy(sigma->0) = -100.27635758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5793734E-02 (-0.1034454E-02)
number of electron 44.9999999 magnetization
augmentation part 1.7968349 magnetization
Broyden mixing:
rms(total) = 0.69751E-01 rms(broyden)= 0.69748E-01
rms(prec ) = 0.88564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
2.5346 2.5346 1.1426 1.1426 1.0300 0.8846 0.2573 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3978.60328767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.58125578
PAW double counting = 3558.44964246 -3548.13881487
entropy T*S EENTRO = -0.04434962
eigenvalues EBANDS = -547.48732810
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29304677 eV
energy without entropy = -100.24869715 energy(sigma->0) = -100.27826357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5251477E-03 (-0.3190496E-03)
number of electron 44.9999999 magnetization
augmentation part 1.7969908 magnetization
Broyden mixing:
rms(total) = 0.72703E-01 rms(broyden)= 0.72702E-01
rms(prec ) = 0.91297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
3.1376 2.4793 1.6534 1.6534 1.2559 1.0127 1.0127 0.2572 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3981.04600293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.62021690
PAW double counting = 3550.48262820 -3540.17086435
entropy T*S EENTRO = -0.04249428
eigenvalues EBANDS = -545.08689072
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29357192 eV
energy without entropy = -100.25107764 energy(sigma->0) = -100.27940716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1462925E-01 (-0.6583200E-03)
number of electron 44.9999999 magnetization
augmentation part 1.7976389 magnetization
Broyden mixing:
rms(total) = 0.72070E-01 rms(broyden)= 0.72068E-01
rms(prec ) = 0.91560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
3.9496 2.5133 1.7253 1.7253 1.1022 1.1022 0.9470 0.9470 0.2573 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3985.56495842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.68875665
PAW double counting = 3546.11169780 -3535.79861014
entropy T*S EENTRO = -0.03465142
eigenvalues EBANDS = -540.63101239
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27894266 eV
energy without entropy = -100.24429124 energy(sigma->0) = -100.26739219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.2253281E-02 (-0.2764006E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7857046 magnetization
Broyden mixing:
rms(total) = 0.16472E-01 rms(broyden)= 0.16193E-01
rms(prec ) = 0.18816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
3.9066 2.5331 1.7388 1.7388 1.1555 1.1555 0.9185 0.9185 0.2573 0.2573
0.5963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3986.83577454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.69485000
PAW double counting = 3543.67522234 -3533.36235078
entropy T*S EENTRO = -0.05372327
eigenvalues EBANDS = -539.34474840
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27668938 eV
energy without entropy = -100.22296611 energy(sigma->0) = -100.25878163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5871598E-02 (-0.2202966E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7729220 magnetization
Broyden mixing:
rms(total) = 0.72434E-01 rms(broyden)= 0.72323E-01
rms(prec ) = 0.91500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
3.9148 2.5198 1.8331 1.3427 1.3427 1.3842 1.0015 1.0015 0.9809 0.9809
0.2573 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3987.27228311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.69257239
PAW double counting = 3545.48370509 -3535.17093585
entropy T*S EENTRO = -0.06751991
eigenvalues EBANDS = -538.89793486
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28256098 eV
energy without entropy = -100.21504107 energy(sigma->0) = -100.26005435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2528118E-02 (-0.2842232E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7826667 magnetization
Broyden mixing:
rms(total) = 0.16804E-01 rms(broyden)= 0.16709E-01
rms(prec ) = 0.20705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
3.7610 2.4446 1.8835 1.8835 1.7556 1.4349 0.2573 0.2573 0.9786 0.9786
0.9677 0.9677 0.7467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3987.09930862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.68769380
PAW double counting = 3545.54855498 -3535.23520138
entropy T*S EENTRO = -0.05735388
eigenvalues EBANDS = -539.07425303
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28003286 eV
energy without entropy = -100.22267898 energy(sigma->0) = -100.26091490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4033880E-02 (-0.1174058E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7886168 magnetization
Broyden mixing:
rms(total) = 0.18008E-01 rms(broyden)= 0.17912E-01
rms(prec ) = 0.22969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
5.0898 2.5335 2.1148 2.1148 1.5884 1.2594 1.2594 0.2573 0.2573 1.1289
1.1289 0.9639 0.9639 0.8392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3987.10700340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67820062
PAW double counting = 3549.38767861 -3539.07279968
entropy T*S EENTRO = -0.05003299
eigenvalues EBANDS = -539.06994517
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28406674 eV
energy without entropy = -100.23403375 energy(sigma->0) = -100.26738908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4369584E-02 (-0.1161322E-03)
number of electron 45.0000000 magnetization
augmentation part 1.7786496 magnetization
Broyden mixing:
rms(total) = 0.38438E-01 rms(broyden)= 0.38371E-01
rms(prec ) = 0.48319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
5.9721 2.6962 2.0793 2.0793 1.6966 1.6966 0.2573 0.2573 1.2558 1.0171
1.0171 0.9727 0.9727 0.8272 0.8272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.07865468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.68268227
PAW double counting = 3550.42470858 -3540.11029794
entropy T*S EENTRO = -0.06189726
eigenvalues EBANDS = -538.09481257
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28843633 eV
energy without entropy = -100.22653907 energy(sigma->0) = -100.26780391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1947566E-03 (-0.3833622E-04)
number of electron 45.0000000 magnetization
augmentation part 1.7824099 magnetization
Broyden mixing:
rms(total) = 0.16411E-01 rms(broyden)= 0.16400E-01
rms(prec ) = 0.20595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6436
6.6097 3.1638 2.2722 1.8860 1.8860 1.5223 1.5223 0.2573 0.2573 1.4502
0.9053 0.9053 0.9255 0.9255 0.9514 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.06506362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67982667
PAW double counting = 3548.89971846 -3538.58483618
entropy T*S EENTRO = -0.05764032
eigenvalues EBANDS = -538.11008184
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28824157 eV
energy without entropy = -100.23060125 energy(sigma->0) = -100.26902813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1616773E-02 (-0.5553211E-04)
number of electron 45.0000000 magnetization
augmentation part 1.7865065 magnetization
Broyden mixing:
rms(total) = 0.83209E-02 rms(broyden)= 0.82268E-02
rms(prec ) = 0.10331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
6.8423 3.4889 2.3374 1.8860 1.8860 1.6084 1.6084 0.2573 0.2573 1.2624
0.9265 0.9265 0.9738 0.9738 0.8671 0.8438 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.02612225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67544829
PAW double counting = 3548.41307988 -3538.09814274
entropy T*S EENTRO = -0.05241914
eigenvalues EBANDS = -538.15153765
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28985834 eV
energy without entropy = -100.23743921 energy(sigma->0) = -100.27238530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5029138E-03 (-0.6735233E-05)
number of electron 45.0000000 magnetization
augmentation part 1.7851211 magnetization
Broyden mixing:
rms(total) = 0.11916E-02 rms(broyden)= 0.11842E-02
rms(prec ) = 0.13876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6655
7.3497 3.5237 1.8014 1.8014 2.2623 1.6462 1.6462 1.7681 0.2573 0.2573
0.8494 0.8494 1.1460 1.1460 0.8608 0.8608 0.9765 0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.09751129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67524021
PAW double counting = 3548.51543769 -3538.20056721
entropy T*S EENTRO = -0.05429737
eigenvalues EBANDS = -538.07849854
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29036126 eV
energy without entropy = -100.23606388 energy(sigma->0) = -100.27226213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.4436531E-03 (-0.3398742E-05)
number of electron 45.0000000 magnetization
augmentation part 1.7859852 magnetization
Broyden mixing:
rms(total) = 0.49256E-02 rms(broyden)= 0.49212E-02
rms(prec ) = 0.62234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7562
8.0390 4.3827 2.5982 2.3056 1.8610 1.8610 1.5463 1.5463 0.2573 0.2573
1.1830 1.1830 0.8479 0.8479 0.9910 0.9910 0.8652 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.08497388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67447368
PAW double counting = 3548.20319390 -3537.88824656
entropy T*S EENTRO = -0.05313105
eigenvalues EBANDS = -538.09195628
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29080491 eV
energy without entropy = -100.23767386 energy(sigma->0) = -100.27309456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.3207754E-03 (-0.2111290E-05)
number of electron 45.0000000 magnetization
augmentation part 1.7860286 magnetization
Broyden mixing:
rms(total) = 0.51967E-02 rms(broyden)= 0.51964E-02
rms(prec ) = 0.65687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7667
8.3199 4.6995 2.4609 2.4609 1.8968 1.8968 1.4946 1.4946 0.2573 0.2573
1.3765 1.3765 0.8400 0.8400 1.0183 1.0183 0.9316 0.9316 0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.08829874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67415594
PAW double counting = 3548.44233865 -3538.12741463
entropy T*S EENTRO = -0.05306443
eigenvalues EBANDS = -538.08867774
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29112569 eV
energy without entropy = -100.23806125 energy(sigma->0) = -100.27343754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.8583215E-04 (-0.1070806E-05)
number of electron 45.0000000 magnetization
augmentation part 1.7850238 magnetization
Broyden mixing:
rms(total) = 0.66059E-03 rms(broyden)= 0.60772E-03
rms(prec ) = 0.78700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
8.5132 5.1605 2.6606 2.6606 1.8900 1.8900 1.8329 1.5963 1.5963 0.2573
0.2573 1.2405 1.2405 0.8412 0.8412 1.0016 1.0016 0.9273 0.9273 0.8537
0.8537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.12315196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67440070
PAW double counting = 3548.50748270 -3538.19264774
entropy T*S EENTRO = -0.05437604
eigenvalues EBANDS = -538.05275444
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29121152 eV
energy without entropy = -100.23683548 energy(sigma->0) = -100.27308617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6563628E-04 (-0.2007688E-06)
number of electron 45.0000000 magnetization
augmentation part 1.7848507 magnetization
Broyden mixing:
rms(total) = 0.15955E-02 rms(broyden)= 0.15925E-02
rms(prec ) = 0.20221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7925
8.6080 5.2868 2.6861 2.6861 1.8805 1.8805 1.6792 1.6792 1.8441 0.2573
0.2573 0.8375 0.8375 1.2210 1.2210 0.9524 0.9524 1.0787 1.0409 0.8220
0.8220 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.12892283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67438277
PAW double counting = 3548.43659140 -3538.12177085
entropy T*S EENTRO = -0.05459415
eigenvalues EBANDS = -538.04679875
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29127715 eV
energy without entropy = -100.23668300 energy(sigma->0) = -100.27307910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.3066787E-04 (-0.7147603E-07)
number of electron 45.0000000 magnetization
augmentation part 1.7849231 magnetization
Broyden mixing:
rms(total) = 0.11688E-02 rms(broyden)= 0.11688E-02
rms(prec ) = 0.14864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8479
8.7524 5.7513 3.3596 2.5794 1.8966 1.8966 2.2830 1.5835 1.5835 0.2573
0.2573 1.5885 0.8402 0.8402 1.2257 1.2257 0.9549 0.9549 1.0655 0.8680
0.8680 0.9496 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.12495281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67422339
PAW double counting = 3548.46328008 -3538.14844118
entropy T*S EENTRO = -0.05450124
eigenvalues EBANDS = -538.05075133
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29130782 eV
energy without entropy = -100.23680658 energy(sigma->0) = -100.27314074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1900442E-04 (-0.6934690E-07)
number of electron 45.0000000 magnetization
augmentation part 1.7850998 magnetization
Broyden mixing:
rms(total) = 0.16104E-03 rms(broyden)= 0.15375E-03
rms(prec ) = 0.19478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
8.7959 6.0604 3.7202 2.4867 1.8903 1.8903 2.0554 1.7427 1.7427 1.6442
1.6442 0.2573 0.2573 1.2101 1.2101 0.8399 0.8399 1.0044 1.0044 0.9393
0.9393 0.8645 0.8645 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.11942316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67410067
PAW double counting = 3548.47495568 -3538.16009971
entropy T*S EENTRO = -0.05427082
eigenvalues EBANDS = -538.05642475
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29132683 eV
energy without entropy = -100.23705601 energy(sigma->0) = -100.27323655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7296190E-05 (-0.1952466E-07)
number of electron 45.0000000 magnetization
augmentation part 1.7850998 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94106855
-Hartree energ DENC = -3988.11783681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67409511
PAW double counting = 3548.45462580 -3538.13977032
entropy T*S EENTRO = -0.05415503
eigenvalues EBANDS = -538.05812813
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29133412 eV
energy without entropy = -100.23717909 energy(sigma->0) = -100.27328245
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.8943 2 -80.5497 3 -80.2174 4 -59.7285 5 -57.9689
6 -59.5490 7 -57.9598 8 -42.2887 9 -41.5865 10 -41.4402
11 -41.5646 12 -41.4635 13 -41.4425 14 -41.7831 15 -41.8065
16 -41.7274 17 -41.6886 18 -41.6814 19 -41.5992 20 -41.2900
E-fermi : -5.8193 XC(G=0): -0.6240 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4309 2.00000
2 -24.8626 2.00000
3 -17.5987 2.00000
4 -16.7650 2.00000
5 -16.4696 2.00000
6 -16.4340 2.00000
7 -12.9794 2.00000
8 -11.9474 2.00000
9 -11.3577 2.00000
10 -10.8060 2.00000
11 -10.6421 2.00000
12 -10.3833 2.00000
13 -9.9289 2.00000
14 -9.5409 2.00000
15 -9.2325 2.00000
16 -9.0143 2.00000
17 -8.7058 2.00000
18 -7.8036 2.00000
19 -7.2926 2.00000
20 -6.5837 2.00000
21 -6.3767 2.00058
22 -5.9642 1.93641
23 -5.8267 1.06301
24 -0.6950 -0.00000
25 -0.1317 0.00000
26 -0.0696 0.00000
27 0.1775 0.00000
28 0.1861 0.00000
29 0.3394 0.00000
30 0.4755 0.00000
31 0.5120 0.00000
32 0.5591 0.00000
33 0.6145 0.00000
34 0.7415 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
19.631 27.396 0.001 0.014 0.015 0.001 0.026 0.028
27.396 38.238 0.001 0.020 0.021 0.002 0.037 0.039
0.001 0.001 4.348 -0.001 0.003 8.112 -0.001 0.005
0.014 0.020 -0.001 4.345 0.002 -0.001 8.106 0.004
0.015 0.021 0.003 0.002 4.347 0.005 0.004 8.109
0.001 0.002 8.112 -0.001 0.005 15.144 -0.002 0.009
0.026 0.037 -0.001 8.106 0.004 -0.002 15.133 0.007
0.028 0.039 0.005 0.004 8.109 0.009 0.007 15.139
total augmentation occupancy for first ion, spin component: 1
9.085 -4.428 -1.314 0.514 0.662 0.540 -0.217 -0.268
-4.428 2.349 0.870 -0.490 -0.580 -0.336 0.177 0.205
-1.314 0.870 4.364 -0.375 0.601 -1.340 0.160 -0.304
0.514 -0.490 -0.375 3.938 0.156 0.158 -1.050 -0.108
0.662 -0.580 0.601 0.156 4.837 -0.308 -0.110 -1.540
0.540 -0.336 -1.340 0.158 -0.308 0.433 -0.062 0.131
-0.217 0.177 0.160 -1.050 -0.110 -0.062 0.297 0.049
-0.268 0.205 -0.304 -0.108 -1.540 0.131 0.049 0.506
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 833.01357 882.30739 841.61957 184.07630 -354.28157 54.63402
Hartree 1211.29545 1405.01469 1371.91976 127.56357 -242.99829 26.49244
E(xc) -171.87200 -172.43947 -172.50007 0.25545 -0.30299 0.13685
Local -2473.96456 -2732.50530 -2665.77984 -301.85764 582.49792 -75.43383
n-local -66.40043 -69.58880 -67.10659 -0.25875 -1.99830 -0.29012
augment 8.09931 9.20472 9.02243 -0.32249 0.83755 -0.20733
Kinetic 650.23408 673.81298 677.97193 -12.21515 15.23747 -5.53575
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9090619 -2.5082904 -3.1673003 -2.7587275 -1.0082086 -0.2037266
in kB -2.8159377 -0.8930502 -1.1276837 -0.9822157 -0.3589620 -0.0725347
external PRESSURE = -1.6122239 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.320E+02 -.768E+02 0.312E+02 -.370E+02 0.753E+02 -.363E+02 0.478E+01 0.180E+01 0.535E+01 0.204E-02 0.173E-02 -.385E-03
-.444E+02 -.847E+02 -.604E+02 0.292E+02 0.859E+02 0.708E+02 0.113E+02 -.587E+00 -.993E+01 0.633E-02 0.201E-02 0.157E-03
0.123E+03 0.134E+03 0.598E+02 -.142E+03 -.141E+03 -.835E+02 0.196E+02 0.732E+01 0.237E+02 -.880E-03 -.195E-02 0.938E-03
-.216E+03 -.469E+02 -.181E+01 0.225E+03 0.477E+02 0.789E-01 -.782E+01 0.110E+01 0.150E+00 0.602E-02 0.918E-03 -.198E-03
0.925E+02 -.953E+02 -.330E+02 -.891E+02 0.943E+02 0.328E+02 -.320E+01 0.136E+01 0.322E+00 -.257E-02 0.261E-02 0.829E-03
-.238E+01 0.144E+03 -.154E+03 0.382E+01 -.148E+03 0.160E+03 -.138E+01 0.364E+01 -.546E+01 0.156E-02 -.255E-02 0.352E-02
0.190E+02 -.588E+01 0.148E+03 -.187E+02 0.577E+01 -.146E+03 -.379E+00 0.208E+00 -.188E+01 0.692E-03 0.440E-03 -.375E-02
-.551E+02 0.417E+02 -.441E+02 0.586E+02 -.479E+02 0.489E+02 -.213E+01 0.451E+01 -.423E+01 0.125E-02 0.143E-03 -.407E-04
-.466E+02 -.236E+01 0.614E+02 0.483E+02 0.176E+01 -.657E+02 -.122E+01 0.189E+00 0.510E+01 0.141E-02 0.223E-03 -.115E-03
-.182E+02 -.230E+01 0.206E+01 0.182E+02 0.230E+01 -.207E+01 -.192E-01 0.420E-03 0.529E-02 0.131E-03 0.244E-04 0.253E-05
0.716E+02 0.956E+01 0.189E+02 -.755E+02 -.122E+02 -.212E+02 0.421E+01 0.245E+01 0.207E+01 -.101E-02 0.102E-03 -.207E-03
0.339E+02 -.193E+02 -.625E+02 -.347E+02 0.194E+02 0.673E+02 0.145E+01 -.166E+00 -.501E+01 -.453E-03 0.405E-03 0.796E-03
0.217E+02 -.690E+02 0.151E+02 -.218E+02 0.736E+02 -.168E+02 0.467E+00 -.488E+01 0.185E+01 -.253E-03 0.942E-03 -.168E-03
-.273E+01 0.811E+02 0.846E-01 0.320E+01 -.867E+02 -.162E+01 -.300E+00 0.545E+01 0.153E+01 0.220E-03 -.897E-03 0.260E-03
-.527E+02 0.910E+01 -.513E+02 0.572E+02 -.769E+01 0.536E+02 -.478E+01 -.155E+01 -.223E+01 0.804E-03 -.178E-03 0.680E-03
0.494E+02 0.163E+02 -.609E+02 -.533E+02 -.159E+02 0.645E+02 0.407E+01 -.209E+00 -.361E+01 -.285E-03 -.330E-03 0.792E-03
0.267E+01 -.564E+02 0.489E+02 -.253E+01 0.610E+02 -.511E+02 -.908E-01 -.490E+01 0.206E+01 0.205E-03 0.732E-03 -.721E-03
-.392E+02 0.349E+02 0.518E+02 0.429E+02 -.379E+02 -.540E+02 -.390E+01 0.308E+01 0.204E+01 0.767E-03 -.307E-03 -.765E-03
0.582E+02 0.239E+02 0.403E+02 -.623E+02 -.259E+02 -.413E+02 0.467E+01 0.214E+01 0.860E+00 -.598E-03 -.213E-03 -.758E-03
-.496E+02 -.532E+02 -.211E+02 0.504E+02 0.562E+02 0.221E+02 -.247E+01 -.359E+01 -.147E+01 0.131E-02 0.101E-03 -.184E-03
-----------------------------------------------------------------------------------------------
-.229E+02 -.174E+02 -.112E+02 -.213E-13 0.355E-13 -.355E-13 0.229E+02 0.174E+02 0.112E+02 0.167E-01 0.396E-02 0.684E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71575 7.11329 7.03182 -0.230453 0.300983 0.205983
9.28855 7.47328 7.50066 -3.794126 0.658977 0.559438
7.20185 5.61779 7.55388 0.426996 -0.048490 0.046688
10.64584 7.58848 7.44156 1.469765 1.851228 -1.578308
6.15347 8.16238 7.58735 0.227507 0.349545 0.126194
7.49322 4.86181 8.71697 0.055303 0.051356 0.015209
7.54874 6.99910 5.16647 -0.096037 0.095837 0.302592
11.00391 6.85331 8.09503 1.350272 -1.740023 0.573482
10.92691 7.52512 6.35288 0.503370 -0.406282 0.789600
14.06534 7.96670 6.83566 -0.022797 0.003772 0.001342
5.29113 7.63588 7.13629 0.300133 -0.204060 -0.189277
5.86654 8.19581 8.66180 0.582209 -0.013383 -0.214585
6.07065 9.19787 7.19277 0.344191 -0.226798 0.150251
7.55798 3.80643 8.42219 0.167818 -0.149565 -0.006258
8.45478 5.17912 9.16965 -0.257113 -0.133366 0.072672
6.66489 4.91982 9.45496 0.223164 0.241157 -0.076172
7.57162 8.01958 4.74009 0.046198 -0.286744 -0.123326
8.35080 6.36985 4.74608 -0.191247 0.118717 -0.148226
6.54693 6.54358 4.98338 0.527797 0.171588 -0.095942
11.21203 8.53786 7.82679 -1.632950 -0.634448 -0.411356
-----------------------------------------------------------------------------------
total drift: -0.021183 0.005811 -0.000665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -100.2913341227 eV
energy without entropy= -100.2371790949 energy(sigma->0) = -100.27328245
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.657 0.895 0.308 1.859
2 1.211 2.991 0.011 4.214
3 1.238 2.936 0.012 4.186
4 0.665 1.457 0.048 2.169
5 0.669 1.462 0.017 2.148
6 0.665 1.446 0.041 2.152
7 0.670 1.492 0.017 2.178
8 0.180 0.003 0.000 0.182
9 0.162 0.002 0.000 0.164
10 0.099 0.000 0.000 0.099
11 0.161 0.002 0.000 0.163
12 0.159 0.002 0.000 0.162
13 0.160 0.002 0.000 0.162
14 0.168 0.002 0.000 0.170
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.160 0.002 0.000 0.163
18 0.161 0.002 0.000 0.163
19 0.158 0.002 0.000 0.160
20 0.153 0.002 0.000 0.155
--------------------------------------------------
tot 7.83 12.70 0.45 20.98
total amount of memory used by VASP MPI-rank0 349495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 52.296
User time (sec): 48.559
System time (sec): 3.737
Elapsed time (sec): 53.582
Maximum memory used (kb): 1151268.
Average memory used (kb): N/A
Minor page faults: 171910
Major page faults: 0
Voluntary context switches: 6147