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 2024.08.23 09:03:25
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 0.360 0.474 0.476- 2 1.60 3 1.68 7 1.91 5 1.93
2 0.426 0.516 0.519- 1 1.60
3 0.338 0.371 0.506- 6 1.42 1 1.68
4 0.590 0.501 0.495- 20 1.11 8 1.11 9 1.12
5 0.281 0.544 0.502- 13 1.10 12 1.10 11 1.10 1 1.93
6 0.368 0.324 0.578- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.369 0.467 0.349- 18 1.10 17 1.10 19 1.10 1 1.91
8 0.569 0.442 0.530- 4 1.11
9 0.570 0.492 0.426- 4 1.12
10 0.656 0.508 0.507-
11 0.239 0.510 0.471- 5 1.10
12 0.274 0.547 0.575- 5 1.10
13 0.288 0.611 0.475- 5 1.10
14 0.376 0.254 0.558- 6 1.10
15 0.416 0.354 0.598- 6 1.10
16 0.334 0.325 0.636- 6 1.10
17 0.374 0.535 0.322- 7 1.10
18 0.414 0.428 0.334- 7 1.10
19 0.324 0.435 0.321- 7 1.10
20 0.560 0.557 0.520- 4 1.11
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)
0.360123300 0.474002210 0.475527360
0.425749210 0.515883740 0.519087100
0.337877210 0.370623140 0.505939600
0.590479670 0.500539790 0.495325710
0.281443360 0.543806260 0.502173160
0.368344570 0.324083600 0.578051430
0.368703260 0.467174200 0.348614820
0.568510880 0.442324120 0.530436840
0.569843450 0.492233190 0.426482730
0.656246570 0.508001780 0.506901620
0.238915220 0.509694250 0.470664510
0.274220860 0.546762120 0.574710650
0.287690790 0.611287230 0.475008510
0.375972710 0.254180940 0.558133230
0.416402770 0.354146040 0.597739220
0.334213360 0.324673440 0.635927090
0.374404350 0.535105350 0.322467820
0.413621190 0.427788670 0.334046450
0.324226160 0.434651760 0.320513840
0.559784010 0.556876250 0.520019430
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)
0.36012330 0.47400221 0.47552736
0.42574921 0.51588374 0.51908710
0.33787721 0.37062314 0.50593960
0.59047967 0.50053979 0.49532571
0.28144336 0.54380626 0.50217316
0.36834457 0.32408360 0.57805143
0.36870326 0.46717420 0.34861482
0.56851088 0.44232412 0.53043684
0.56984345 0.49223319 0.42648273
0.65624657 0.50800178 0.50690162
0.23891522 0.50969425 0.47066451
0.27422086 0.54676212 0.57471065
0.28769079 0.61128723 0.47500851
0.37597271 0.25418094 0.55813323
0.41640277 0.35414604 0.59773922
0.33421336 0.32467344 0.63592709
0.37440435 0.53510535 0.32246782
0.41362119 0.42778867 0.33404645
0.32422616 0.43465176 0.32051384
0.55978401 0.55687625 0.52001943
position of ions in cartesian coordinates (Angst):
7.20246600 7.11003315 7.13291040
8.51498420 7.73825610 7.78630650
6.75754420 5.55934710 7.58909400
11.80959340 7.50809685 7.42988565
5.62886720 8.15709390 7.53259740
7.36689140 4.86125400 8.67077145
7.37406520 7.00761300 5.22922230
11.37021760 6.63486180 7.95655260
11.39686900 7.38349785 6.39724095
13.12493140 7.62002670 7.60352430
4.77830440 7.64541375 7.05996765
5.48441720 8.20143180 8.62065975
5.75381580 9.16930845 7.12512765
7.51945420 3.81271410 8.37199845
8.32805540 5.31219060 8.96608830
6.68426720 4.87010160 9.53890635
7.48808700 8.02658025 4.83701730
8.27242380 6.41683005 5.01069675
6.48452320 6.51977640 4.80770760
11.19568020 8.35314375 7.80029145
--------------------------------------------------------------------------------------------------------
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 2256 (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) : 0.3669872E+03 (-0.9234432E+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 = 2307.46314295
-Hartree energ DENC = -3545.84222202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.01500144
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.00237791
eigenvalues EBANDS = -253.25803550
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.98718174 eV
energy without entropy = 366.98955965 energy(sigma->0) = 366.98797438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2894699E+03 (-0.2777139E+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 = 2307.46314295
-Hartree energ DENC = -3545.84222202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.01500144
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.02458809
eigenvalues EBANDS = -542.70576970
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.51723736 eV
energy without entropy = 77.54182546 energy(sigma->0) = 77.52543339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1683475E+03 (-0.1673629E+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 = 2307.46314295
-Hartree energ DENC = -3545.84222202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.01500144
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05414976
eigenvalues EBANDS = -711.02372224
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83027685 eV
energy without entropy = -90.77612709 energy(sigma->0) = -90.81222693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2283237E+02 (-0.2276743E+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 = 2307.46314295
-Hartree energ DENC = -3545.84222202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.01500144
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05410983
eigenvalues EBANDS = -733.85613026
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.66264494 eV
energy without entropy = -113.60853511 energy(sigma->0) = -113.64460833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5805856E+00 (-0.5802038E+00)
number of electron 44.9999973 magnetization
augmentation part 2.0416111 magnetization
Broyden mixing:
rms(total) = 0.18848E+01 rms(broyden)= 0.18839E+01
rms(prec ) = 0.20671E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3545.84222202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.01500144
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05447051
eigenvalues EBANDS = -734.43635519
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.24323054 eV
energy without entropy = -114.18876003 energy(sigma->0) = -114.22507371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.9553324E+01 (-0.3614971E+01)
number of electron 44.9999979 magnetization
augmentation part 1.6969352 magnetization
Broyden mixing:
rms(total) = 0.11260E+01 rms(broyden)= 0.11248E+01
rms(prec ) = 0.12035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9731
0.9731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3640.94560376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.61104596
PAW double counting = 2061.84872048 -2051.24997025
entropy T*S EENTRO = -0.03094588
eigenvalues EBANDS = -634.39506233
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.68990611 eV
energy without entropy = -104.65896024 energy(sigma->0) = -104.67959082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1179081E+01 (-0.1882257E+01)
number of electron 44.9999971 magnetization
augmentation part 1.7527186 magnetization
Broyden mixing:
rms(total) = 0.76570E+00 rms(broyden)= 0.76391E+00
rms(prec ) = 0.84182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
1.4474 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3672.77188806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.52219829
PAW double counting = 2727.24952112 -2716.70322126
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -603.22292593
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.51082514 eV
energy without entropy = -103.45440618 energy(sigma->0) = -103.49201882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9836684E+00 (-0.6625153E+00)
number of electron 44.9999975 magnetization
augmentation part 1.6863186 magnetization
Broyden mixing:
rms(total) = 0.39125E+00 rms(broyden)= 0.38983E+00
rms(prec ) = 0.41893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
1.9166 1.3076 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3696.54204805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.06964463
PAW double counting = 3221.24621304 -3210.77559617
entropy T*S EENTRO = -0.03341282
eigenvalues EBANDS = -579.96386703
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52715674 eV
energy without entropy = -102.49374392 energy(sigma->0) = -102.51601914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3217771E+00 (-0.8889205E-01)
number of electron 44.9999974 magnetization
augmentation part 1.6771080 magnetization
Broyden mixing:
rms(total) = 0.14834E+00 rms(broyden)= 0.14807E+00
rms(prec ) = 0.17025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
2.1124 1.3555 0.7195 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3716.16505837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.25395199
PAW double counting = 3611.14044674 -3600.63789977
entropy T*S EENTRO = -0.05430134
eigenvalues EBANDS = -561.21442859
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.20537967 eV
energy without entropy = -102.15107834 energy(sigma->0) = -102.18727923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3489465E-01 (-0.3625669E-01)
number of electron 44.9999975 magnetization
augmentation part 1.6965502 magnetization
Broyden mixing:
rms(total) = 0.11037E+00 rms(broyden)= 0.10987E+00
rms(prec ) = 0.13677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.1765 1.3205 0.8239 0.5599 0.5599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3722.71358454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.54756147
PAW double counting = 3691.84452902 -3681.32132519
entropy T*S EENTRO = -0.03188324
eigenvalues EBANDS = -554.96769222
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.17048502 eV
energy without entropy = -102.13860179 energy(sigma->0) = -102.15985728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2710497E-01 (-0.2438091E-01)
number of electron 44.9999975 magnetization
augmentation part 1.6794817 magnetization
Broyden mixing:
rms(total) = 0.71463E-01 rms(broyden)= 0.71086E-01
rms(prec ) = 0.87315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.9065 1.9065 1.0545 1.0545 0.4966 0.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3726.63331784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.67756269
PAW double counting = 3700.30819088 -3689.78121577
entropy T*S EENTRO = -0.04403691
eigenvalues EBANDS = -551.14247278
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14338005 eV
energy without entropy = -102.09934314 energy(sigma->0) = -102.12870108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1181104E-01 (-0.1267812E-01)
number of electron 44.9999975 magnetization
augmentation part 1.6946370 magnetization
Broyden mixing:
rms(total) = 0.61826E-01 rms(broyden)= 0.61648E-01
rms(prec ) = 0.79068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.2142 2.2142 1.0770 0.9337 0.9337 0.4642 0.4642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3731.82985332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.77774263
PAW double counting = 3678.84568154 -3668.29405005
entropy T*S EENTRO = -0.03119020
eigenvalues EBANDS = -546.07180927
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.13156901 eV
energy without entropy = -102.10037881 energy(sigma->0) = -102.12117227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1196446E-01 (-0.1638499E-02)
number of electron 44.9999975 magnetization
augmentation part 1.6886663 magnetization
Broyden mixing:
rms(total) = 0.39628E-01 rms(broyden)= 0.39613E-01
rms(prec ) = 0.51135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
2.3964 2.3964 1.2810 1.2810 0.8411 0.8411 0.4690 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3736.27650522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.88476006
PAW double counting = 3672.18771088 -3661.63120308
entropy T*S EENTRO = -0.03706918
eigenvalues EBANDS = -541.71920767
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.11960455 eV
energy without entropy = -102.08253537 energy(sigma->0) = -102.10724816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1814206E-02 (-0.5898747E-02)
number of electron 44.9999974 magnetization
augmentation part 1.6757083 magnetization
Broyden mixing:
rms(total) = 0.63777E-01 rms(broyden)= 0.63424E-01
rms(prec ) = 0.72809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.5584 2.5584 1.2652 1.2652 0.8913 0.8913 0.5993 0.4701 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3740.55118640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.96881532
PAW double counting = 3669.06412199 -3658.50343737
entropy T*S EENTRO = -0.05364343
eigenvalues EBANDS = -537.51799854
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.12141876 eV
energy without entropy = -102.06777533 energy(sigma->0) = -102.10353761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2256258E-02 (-0.8390773E-03)
number of electron 44.9999975 magnetization
augmentation part 1.6781780 magnetization
Broyden mixing:
rms(total) = 0.59913E-01 rms(broyden)= 0.59800E-01
rms(prec ) = 0.68991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
3.5165 2.4357 1.5926 1.0715 1.0715 0.8385 0.7140 0.7140 0.4740 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3742.61633314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.99413867
PAW double counting = 3663.01996774 -3652.45382577
entropy T*S EENTRO = -0.04659806
eigenvalues EBANDS = -535.49293413
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.12367501 eV
energy without entropy = -102.07707696 energy(sigma->0) = -102.10814233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.7410132E-03 (-0.2229775E-02)
number of electron 44.9999975 magnetization
augmentation part 1.6848723 magnetization
Broyden mixing:
rms(total) = 0.27513E-01 rms(broyden)= 0.27248E-01
rms(prec ) = 0.29502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
4.1594 2.4414 2.0123 1.1031 1.1031 0.8660 0.8660 0.7358 0.7358 0.4742
0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3744.33847099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.01061553
PAW double counting = 3658.83366800 -3648.26677608
entropy T*S EENTRO = -0.03734046
eigenvalues EBANDS = -533.79802169
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.12441603 eV
energy without entropy = -102.08707556 energy(sigma->0) = -102.11196921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6772973E-02 (-0.1258309E-02)
number of electron 44.9999975 magnetization
augmentation part 1.6862910 magnetization
Broyden mixing:
rms(total) = 0.33063E-01 rms(broyden)= 0.32977E-01
rms(prec ) = 0.37930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
4.2543 2.4337 1.9767 1.2340 0.8187 0.8187 0.9408 0.9408 0.8741 0.4736
0.4736 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3745.41231850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.01418460
PAW double counting = 3660.28115288 -3649.71606450
entropy T*S EENTRO = -0.03646000
eigenvalues EBANDS = -532.73359315
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.13118900 eV
energy without entropy = -102.09472900 energy(sigma->0) = -102.11903567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1781991E-02 (-0.5462932E-03)
number of electron 44.9999975 magnetization
augmentation part 1.6834738 magnetization
Broyden mixing:
rms(total) = 0.61708E-02 rms(broyden)= 0.60103E-02
rms(prec ) = 0.77311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
5.3117 2.7239 2.0094 1.8671 1.2752 1.0122 1.0122 0.7947 0.7947 0.4739
0.4739 0.6799 0.6799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3745.72172358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.01226830
PAW double counting = 3661.04581357 -3650.47987862
entropy T*S EENTRO = -0.04099301
eigenvalues EBANDS = -532.42036732
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.13297099 eV
energy without entropy = -102.09197799 energy(sigma->0) = -102.11930666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7247263E-02 (-0.9623244E-04)
number of electron 44.9999974 magnetization
augmentation part 1.6827675 magnetization
Broyden mixing:
rms(total) = 0.10561E-01 rms(broyden)= 0.10462E-01
rms(prec ) = 0.11077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
6.0290 3.0990 2.2497 1.7672 1.1578 1.1578 0.8410 0.8410 0.9632 0.9632
0.4740 0.4740 0.6648 0.6648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.51930919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.00695318
PAW double counting = 3662.02799486 -3651.46280535
entropy T*S EENTRO = -0.04384067
eigenvalues EBANDS = -531.62112075
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14021825 eV
energy without entropy = -102.09637758 energy(sigma->0) = -102.12560470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2128867E-02 (-0.3544777E-04)
number of electron 44.9999974 magnetization
augmentation part 1.6820314 magnetization
Broyden mixing:
rms(total) = 0.92182E-02 rms(broyden)= 0.92119E-02
rms(prec ) = 0.99718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
6.7612 3.2440 2.1685 2.1685 1.2616 1.2616 1.0439 1.0439 0.8169 0.8169
0.9067 0.4739 0.4739 0.6786 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.76426466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.00757272
PAW double counting = 3662.49853496 -3651.93456718
entropy T*S EENTRO = -0.04392727
eigenvalues EBANDS = -531.37760536
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14234712 eV
energy without entropy = -102.09841985 energy(sigma->0) = -102.12770470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1813608E-02 (-0.2065515E-04)
number of electron 44.9999975 magnetization
augmentation part 1.6827988 magnetization
Broyden mixing:
rms(total) = 0.18108E-02 rms(broyden)= 0.16642E-02
rms(prec ) = 0.20002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
7.2504 3.7567 2.3813 2.0801 1.4039 1.4039 1.2345 1.0435 1.0435 0.8165
0.8165 0.9753 0.4739 0.4739 0.6777 0.6777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.77629381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.00185802
PAW double counting = 3661.12029626 -3650.55594367
entropy T*S EENTRO = -0.04201775
eigenvalues EBANDS = -531.36396944
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14416073 eV
energy without entropy = -102.10214298 energy(sigma->0) = -102.13015481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1100373E-02 (-0.9028746E-05)
number of electron 44.9999975 magnetization
augmentation part 1.6830511 magnetization
Broyden mixing:
rms(total) = 0.11339E-02 rms(broyden)= 0.11111E-02
rms(prec ) = 0.13061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7106
7.9338 4.2082 2.3747 2.1370 2.1370 1.1801 1.1801 1.1226 1.1226 0.8132
0.8132 0.8814 0.8814 0.4739 0.4739 0.6735 0.6735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.77311066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.99920410
PAW double counting = 3661.49894871 -3650.93391140
entropy T*S EENTRO = -0.04186808
eigenvalues EBANDS = -531.36643344
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14526110 eV
energy without entropy = -102.10339302 energy(sigma->0) = -102.13130508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3913535E-03 (-0.3502456E-05)
number of electron 44.9999975 magnetization
augmentation part 1.6830621 magnetization
Broyden mixing:
rms(total) = 0.27264E-02 rms(broyden)= 0.27173E-02
rms(prec ) = 0.28652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
8.0944 4.3647 2.4259 2.1195 2.1195 1.2845 1.2845 0.8156 0.8156 1.0535
1.0535 0.9843 0.9276 0.9276 0.4739 0.4739 0.6787 0.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.77819807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.99856832
PAW double counting = 3661.33074602 -3650.76573063
entropy T*S EENTRO = -0.04155718
eigenvalues EBANDS = -531.36139058
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14565246 eV
energy without entropy = -102.10409528 energy(sigma->0) = -102.13180006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1714441E-03 (-0.1153910E-05)
number of electron 44.9999975 magnetization
augmentation part 1.6828828 magnetization
Broyden mixing:
rms(total) = 0.13105E-02 rms(broyden)= 0.13052E-02
rms(prec ) = 0.14297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7873
8.4962 5.0021 2.7434 2.6238 1.8579 1.8579 1.2986 1.2986 1.1149 1.1149
0.8182 0.8182 0.4739 0.4739 0.8583 0.8583 0.8916 0.6786 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.78076971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.99837013
PAW double counting = 3661.47781756 -3650.91269069
entropy T*S EENTRO = -0.04194979
eigenvalues EBANDS = -531.35851107
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14582390 eV
energy without entropy = -102.10387411 energy(sigma->0) = -102.13184064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1896423E-03 (-0.2103988E-05)
number of electron 44.9999975 magnetization
augmentation part 1.6828767 magnetization
Broyden mixing:
rms(total) = 0.41364E-03 rms(broyden)= 0.39621E-03
rms(prec ) = 0.44462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7467
8.4669 5.1508 2.6563 2.6294 1.8844 1.2878 1.2878 1.3649 1.3649 1.2101
0.8180 0.8180 0.9600 0.9600 0.4739 0.4739 0.8852 0.8852 0.6781 0.6781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.77619893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.99789019
PAW double counting = 3661.58306807 -3651.01780712
entropy T*S EENTRO = -0.04206830
eigenvalues EBANDS = -531.36280711
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14601354 eV
energy without entropy = -102.10394524 energy(sigma->0) = -102.13199078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2697979E-04 (-0.2316510E-06)
number of electron 44.9999975 magnetization
augmentation part 1.6829088 magnetization
Broyden mixing:
rms(total) = 0.34489E-03 rms(broyden)= 0.34332E-03
rms(prec ) = 0.39431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8164
8.6523 5.3827 3.1368 2.5052 2.2386 2.2386 1.3039 1.3039 1.4379 0.8181
0.8181 1.1307 1.1307 0.4739 0.4739 0.9985 0.9985 0.6780 0.6780 0.8727
0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.78540985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.99809563
PAW double counting = 3661.54201358 -3650.97686644
entropy T*S EENTRO = -0.04204431
eigenvalues EBANDS = -531.35373879
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14604052 eV
energy without entropy = -102.10399621 energy(sigma->0) = -102.13202575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.5853523E-04 (-0.2222673E-06)
number of electron 44.9999975 magnetization
augmentation part 1.6828659 magnetization
Broyden mixing:
rms(total) = 0.41050E-03 rms(broyden)= 0.40986E-03
rms(prec ) = 0.43256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8015
8.7673 5.6692 3.4287 2.4967 2.0572 2.0572 1.4779 1.4779 1.2182 1.2182
0.8178 0.8178 0.4739 0.4739 1.0285 1.0285 0.6778 0.6778 1.0102 1.0102
0.8744 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.80243899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.99840216
PAW double counting = 3661.35394015 -3650.78900910
entropy T*S EENTRO = -0.04210358
eigenvalues EBANDS = -531.33679935
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14609906 eV
energy without entropy = -102.10399547 energy(sigma->0) = -102.13206453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1004162E-04 (-0.2857865E-07)
number of electron 44.9999975 magnetization
augmentation part 1.6828780 magnetization
Broyden mixing:
rms(total) = 0.23364E-03 rms(broyden)= 0.23343E-03
rms(prec ) = 0.24723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8283
8.7667 6.0148 3.6591 2.4963 2.4094 1.8227 1.8227 1.2565 1.2565 1.3915
1.3915 0.8180 0.8180 0.4739 0.4739 1.1021 1.1021 0.6778 0.6778 0.9413
0.9413 0.8688 0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.79858024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.99828527
PAW double counting = 3661.43336481 -3650.86837701
entropy T*S EENTRO = -0.04206766
eigenvalues EBANDS = -531.34064395
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14610910 eV
energy without entropy = -102.10404144 energy(sigma->0) = -102.13208655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1259708E-04 (-0.3019160E-07)
number of electron 44.9999975 magnetization
augmentation part 1.6828942 magnetization
Broyden mixing:
rms(total) = 0.54881E-04 rms(broyden)= 0.50162E-04
rms(prec ) = 0.60316E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
8.8898 6.4344 4.2699 2.8172 2.5061 1.9231 1.9231 1.4783 1.4783 1.2790
1.2790 0.8180 0.8180 1.1177 1.1177 0.4739 0.4739 0.9731 0.9731 0.6779
0.6779 0.8602 0.8602 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.79501126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.99815855
PAW double counting = 3661.47010981 -3650.90506911
entropy T*S EENTRO = -0.04202714
eigenvalues EBANDS = -531.34419221
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14612170 eV
energy without entropy = -102.10409456 energy(sigma->0) = -102.13211265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.6313578E-05 (-0.1105583E-07)
number of electron 44.9999975 magnetization
augmentation part 1.6828942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2307.46314295
-Hartree energ DENC = -3746.79889002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.99823131
PAW double counting = 3661.42649617 -3650.86149728
entropy T*S EENTRO = -0.04202223
eigenvalues EBANDS = -531.34035563
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.14612801 eV
energy without entropy = -102.10410578 energy(sigma->0) = -102.13212060
--------------------------------------------------------------------------------------------------------
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 -93.5353 2 -79.1811 3 -80.7896 4 -57.8045 5 -58.7926
6 -59.7524 7 -58.7109 8 -40.8448 9 -40.8999 10 -40.2739
11 -42.2908 12 -42.2459 13 -42.2504 14 -42.0795 15 -41.9173
16 -42.1134 17 -42.2215 18 -42.2005 19 -42.2570 20 -40.7573
E-fermi : -6.1729 XC(G=0): -0.6005 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3924 2.00000
2 -22.3944 2.00000
3 -17.7855 2.00000
4 -17.1536 2.00000
5 -16.7944 2.00000
6 -15.9768 2.00000
7 -12.5856 2.00000
8 -11.0323 2.00000
9 -11.0246 2.00000
10 -10.5107 2.00000
11 -10.3220 2.00000
12 -10.0469 2.00000
13 -9.9821 2.00000
14 -9.6998 2.00000
15 -8.5766 2.00000
16 -8.3822 2.00000
17 -8.3051 2.00000
18 -8.2567 2.00000
19 -7.8732 2.00000
20 -7.3441 2.00000
21 -6.7956 2.00010
22 -6.3490 2.01581
23 -6.1710 0.98409
24 -0.6994 0.00000
25 -0.1637 0.00000
26 -0.0666 0.00000
27 0.1394 0.00000
28 0.2775 0.00000
29 0.3316 0.00000
30 0.4566 0.00000
31 0.5903 0.00000
32 0.6875 0.00000
33 0.7376 0.00000
34 0.8039 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
19.623 27.385 -0.011 -0.003 -0.012 -0.020 -0.005 -0.022
27.385 38.221 -0.015 -0.004 -0.017 -0.028 -0.007 -0.031
-0.011 -0.015 4.357 -0.000 0.001 8.128 -0.000 0.002
-0.003 -0.004 -0.000 4.356 0.001 -0.000 8.126 0.002
-0.012 -0.017 0.001 0.001 4.357 0.002 0.002 8.128
-0.020 -0.028 8.128 -0.000 0.002 15.173 -0.001 0.004
-0.005 -0.007 -0.000 8.126 0.002 -0.001 15.168 0.003
-0.022 -0.031 0.002 0.002 8.128 0.004 0.003 15.172
total augmentation occupancy for first ion, spin component: 1
10.427 -5.211 -0.433 1.069 1.226 0.179 -0.469 -0.542
-5.211 2.803 0.376 -0.724 -0.759 -0.137 0.303 0.331
-0.433 0.376 5.114 0.102 1.089 -1.618 -0.024 -0.465
1.069 -0.724 0.102 4.290 0.640 -0.023 -1.206 -0.256
1.226 -0.759 1.089 0.640 5.425 -0.463 -0.258 -1.679
0.179 -0.137 -1.618 -0.023 -0.463 0.536 0.007 0.190
-0.469 0.303 -0.024 -1.206 -0.258 0.007 0.358 0.104
-0.542 0.331 -0.465 -0.256 -1.679 0.190 0.104 0.551
------------------------ 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 649.81863 911.20243 746.44143 69.30450 -278.16724 113.51566
Hartree 1133.45097 1365.91849 1247.42727 44.45113 -201.75110 55.06858
E(xc) -171.94302 -171.78955 -172.03886 0.08877 -0.29660 0.27284
Local -2230.00175 -2717.00325 -2437.57572 -111.37908 473.68633 -162.83624
n-local -62.29088 -65.59770 -62.50861 -0.31734 0.22187 0.75819
augment 7.98166 8.03845 7.48424 0.20551 0.14658 -0.03057
Kinetic 661.61336 664.86322 666.25200 -2.72801 6.05214 -7.95910
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6855168 -2.6824014 -2.8327358 -0.3745292 -0.1080238 -1.2106347
in kB -3.4484257 -0.9550406 -1.0085656 -0.1333472 -0.0384607 -0.4310337
external PRESSURE = -1.8040106 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
-----------------------------------------------------------------------------------------------
0.473E+02 -.497E+02 0.496E+02 -.417E+02 0.533E+02 -.476E+02 -.563E+01 -.361E+01 -.194E+01 0.403E-03 0.688E-03 -.397E-06
-.162E+03 -.143E+03 -.943E+02 0.192E+03 0.158E+03 0.108E+03 -.294E+02 -.152E+02 -.141E+02 0.892E-04 0.151E-03 0.242E-05
0.149E+03 0.139E+03 0.625E+02 -.174E+03 -.149E+03 -.833E+02 0.249E+02 0.959E+01 0.208E+02 0.166E-03 0.255E-03 0.581E-04
-.113E+03 -.119E+02 -.138E+00 0.114E+03 0.124E+02 0.607E+00 0.411E+00 -.472E+00 -.184E+00 -.212E-03 0.191E-04 0.138E-04
0.111E+03 -.854E+02 -.196E+02 -.111E+03 0.853E+02 0.196E+02 -.508E+00 0.877E-01 -.143E-01 0.209E-03 0.162E-03 -.125E-04
-.388E+02 0.144E+03 -.140E+03 0.422E+02 -.147E+03 0.145E+03 -.340E+01 0.331E+01 -.518E+01 0.303E-03 -.735E-04 0.303E-03
0.151E+01 -.580E+01 0.137E+03 -.153E+01 0.585E+01 -.137E+03 0.387E-01 -.487E-01 -.461E+00 0.101E-03 0.215E-03 0.118E-03
-.578E+01 0.427E+02 -.275E+02 0.423E+01 -.467E+02 0.301E+02 0.226E+01 0.411E+01 -.247E+01 -.276E-04 0.628E-04 -.276E-04
-.560E+01 0.365E+01 0.527E+02 0.460E+01 -.413E+01 -.572E+02 0.212E+01 0.562E+00 0.467E+01 -.345E-04 0.134E-04 0.606E-04
-.541E+02 -.498E+01 -.585E+01 0.529E+02 0.492E+01 0.553E+01 -.303E+01 -.253E+00 -.444E+00 -.614E-04 -.394E-05 -.167E-05
0.703E+02 0.108E+02 0.222E+02 -.746E+02 -.134E+02 -.246E+02 0.428E+01 0.254E+01 0.233E+01 0.952E-04 0.979E-04 0.416E-04
0.305E+02 -.198E+02 -.638E+02 -.311E+02 0.200E+02 0.692E+02 0.746E+00 -.256E+00 -.547E+01 0.577E-04 0.351E-04 -.103E-03
0.144E+02 -.697E+02 0.179E+02 -.138E+02 0.748E+02 -.200E+02 -.609E+00 -.512E+01 0.201E+01 0.345E-04 -.101E-03 0.438E-04
-.119E+02 0.793E+02 0.174E+01 0.127E+02 -.847E+02 -.326E+01 -.791E+00 0.537E+01 0.151E+01 0.335E-04 -.180E-04 0.257E-04
-.591E+02 0.322E+01 -.412E+02 0.640E+02 -.882E+00 0.427E+02 -.497E+01 -.233E+01 -.155E+01 0.585E-04 0.515E-04 0.193E-04
0.375E+02 0.192E+02 -.683E+02 -.409E+02 -.192E+02 0.727E+02 0.341E+01 -.231E-01 -.437E+01 0.206E-04 0.417E-05 0.489E-04
-.562E+01 -.564E+02 0.468E+02 0.624E+01 0.615E+02 -.488E+02 -.612E+00 -.512E+01 0.201E+01 0.753E-05 -.459E-04 0.662E-04
-.487E+02 0.325E+02 0.408E+02 0.533E+02 -.355E+02 -.419E+02 -.454E+01 0.297E+01 0.112E+01 -.303E-04 0.763E-04 0.379E-04
0.488E+02 0.257E+02 0.499E+02 -.533E+02 -.281E+02 -.521E+02 0.442E+01 0.246E+01 0.215E+01 0.762E-04 0.683E-04 0.187E-04
0.250E+01 -.481E+02 -.197E+02 -.492E+01 0.522E+02 0.217E+02 0.320E+01 -.400E+01 -.174E+01 -.494E-04 -.489E-04 -.166E-04
-----------------------------------------------------------------------------------------------
0.776E+01 0.547E+01 0.134E+01 0.853E-13 0.000E+00 0.462E-13 -.777E+01 -.548E+01 -.133E+01 0.124E-02 0.161E-02 0.696E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.20247 7.11003 7.13291 -0.047732 0.026288 0.041362
8.51498 7.73826 7.78631 -0.133957 0.067903 -0.014041
6.75754 5.55935 7.58909 -0.009921 0.041785 -0.004332
11.80959 7.50810 7.42989 1.637924 0.006175 0.285037
5.62887 8.15709 7.53260 0.035803 -0.029343 -0.021380
7.36689 4.86125 8.67077 -0.004927 -0.010790 0.006464
7.37407 7.00761 5.22922 0.017282 -0.001611 0.026864
11.37022 6.63486 7.95655 0.708848 0.112872 0.131388
11.39687 7.38350 6.39724 1.124159 0.081738 0.132614
13.12493 7.62003 7.60352 -4.228632 -0.314414 -0.761828
4.77830 7.64541 7.05997 0.017260 0.014470 0.007871
5.48442 8.20143 8.62066 0.062540 -0.023018 -0.039568
5.75382 9.16931 7.12513 0.053807 -0.049210 0.002628
7.51945 3.81271 8.37200 0.002853 -0.013347 -0.011252
8.32806 5.31219 8.96609 -0.020989 0.006039 -0.031535
6.68427 4.87010 9.53891 0.002585 -0.011334 0.017420
7.48809 8.02658 4.83702 0.003696 -0.014871 0.015475
8.27242 6.41683 5.01070 0.002231 0.000011 -0.040405
6.48452 6.51978 4.80771 -0.000873 -0.000941 0.041815
11.19568 8.35314 7.80029 0.778044 0.111599 0.215402
-----------------------------------------------------------------------------------
total drift: -0.010649 -0.005052 0.009851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -102.1461280110 eV
energy without entropy= -102.1041057770 energy(sigma->0) = -102.13212060
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.681 0.983 0.328 1.992
2 1.284 2.776 0.007 4.067
3 1.247 2.910 0.012 4.168
4 0.659 1.425 0.018 2.101
5 0.675 1.473 0.017 2.166
6 0.668 1.451 0.040 2.159
7 0.675 1.480 0.017 2.173
8 0.161 0.002 0.000 0.164
9 0.159 0.002 0.000 0.161
10 0.127 0.001 0.000 0.128
11 0.161 0.002 0.000 0.164
12 0.161 0.002 0.000 0.163
13 0.161 0.002 0.000 0.164
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.162 0.002 0.000 0.164
18 0.161 0.002 0.000 0.164
19 0.161 0.002 0.000 0.164
20 0.160 0.002 0.000 0.163
--------------------------------------------------
tot 7.96 12.53 0.44 20.93
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): 81.918
User time (sec): 74.896
System time (sec): 7.022
Elapsed time (sec): 85.663
Maximum memory used (kb): 1145600.
Average memory used (kb): N/A
Minor page faults: 177340
Major page faults: 0
Voluntary context switches: 7880