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 2025.09.28 22:04:18
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 F 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.383 0.306 0.444- 10 1.35 8 1.36 7 1.39 2 1.50
2 0.514 0.352 0.500- 9 1.33 3 1.50 1 1.50
3 0.636 0.385 0.421- 6 1.35 4 1.36 5 1.39 2 1.50
4 0.725 0.454 0.498- 3 1.36
5 0.702 0.269 0.380- 3 1.39
6 0.608 0.456 0.310- 3 1.35
7 0.387 0.172 0.408- 1 1.39
8 0.285 0.318 0.537- 1 1.36
9 0.540 0.304 0.622- 2 1.33
10 0.348 0.376 0.333- 1 1.35
11 0.476 0.648 0.516-
12 0.491 0.737 0.491-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.382904150 0.306406900 0.443568800
0.513962260 0.351853840 0.500303540
0.636494610 0.384726110 0.420867440
0.724502310 0.453810750 0.497907120
0.701767690 0.269360840 0.379882160
0.608259390 0.456285950 0.309996140
0.387141520 0.172328630 0.408108350
0.284925320 0.318417920 0.537327140
0.539524360 0.303861440 0.622203550
0.348097330 0.376038080 0.333377950
0.475768640 0.647920390 0.516243030
0.491332310 0.737425620 0.491296540
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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
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= -0.229E-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 = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.651411 1.230988 5.773444 0.424336
Thomas-Fermi vector in A = 1.721002
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 8
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38290415 0.30640690 0.44356880
0.51396226 0.35185384 0.50030354
0.63649461 0.38472611 0.42086744
0.72450231 0.45381075 0.49790712
0.70176769 0.26936084 0.37988216
0.60825939 0.45628595 0.30999614
0.38714152 0.17232863 0.40810835
0.28492532 0.31841792 0.53732714
0.53952436 0.30386144 0.62220355
0.34809733 0.37603808 0.33337795
0.47576864 0.64792039 0.51624303
0.49133231 0.73742562 0.49129654
position of ions in cartesian coordinates (Angst):
3.82904150 3.06406900 4.43568800
5.13962260 3.51853840 5.00303540
6.36494610 3.84726110 4.20867440
7.24502310 4.53810750 4.97907120
7.01767690 2.69360840 3.79882160
6.08259390 4.56285950 3.09996140
3.87141520 1.72328630 4.08108350
2.84925320 3.18417920 5.37327140
5.39524360 3.03861440 6.22203550
3.48097330 3.76038080 3.33377950
4.75768640 6.47920390 5.16243030
4.91332310 7.37425620 4.91296540
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 85064. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. kBytes
fftplans : 9085. kBytes
grid : 21280. kBytes
one-center: 36. kBytes
wavefun : 23393. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 400 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6643081E+03 (-0.2013312E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6744.92003931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.91875469
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.01025134
eigenvalues EBANDS = -373.56851172
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 664.30811966 eV
energy without entropy = 664.29786833 energy(sigma->0) = 664.30470255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5676883E+03 (-0.5377818E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6744.92003931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.91875469
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00640040
eigenvalues EBANDS = -941.25295638
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.61982406 eV
energy without entropy = 96.61342366 energy(sigma->0) = 96.61769060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1545949E+03 (-0.1533800E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6744.92003931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.91875469
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03751623
eigenvalues EBANDS = -1095.80392071
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.97505689 eV
energy without entropy = -57.93754067 energy(sigma->0) = -57.96255149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4522364E+01 (-0.4490017E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6744.92003931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.91875469
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05638220
eigenvalues EBANDS = -1100.30741924
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.49742139 eV
energy without entropy = -62.44103919 energy(sigma->0) = -62.47862732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.8768271E-01 (-0.8764130E-01)
number of electron 63.0000051 magnetization
augmentation part 9.5513003 magnetization
Broyden mixing:
rms(total) = 0.12970E+01 rms(broyden)= 0.12899E+01
rms(prec ) = 0.15414E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6744.92003931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.91875469
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05641637
eigenvalues EBANDS = -1100.39506778
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.58510410 eV
energy without entropy = -62.52868773 energy(sigma->0) = -62.56629864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2665330E+01 (-0.9607557E+00)
number of electron 63.0000049 magnetization
augmentation part 9.0999453 magnetization
Broyden mixing:
rms(total) = 0.66754E+00 rms(broyden)= 0.66632E+00
rms(prec ) = 0.73458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
1.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6791.41431762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.67366446
PAW double counting = 4679.23323214 -4718.23869230
entropy T*S EENTRO = -0.05641668
eigenvalues EBANDS = -1053.42193770
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.91977417 eV
energy without entropy = -59.86335749 energy(sigma->0) = -59.90096861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2271833E+00 (-0.8854726E-01)
number of electron 63.0000049 magnetization
augmentation part 9.1046009 magnetization
Broyden mixing:
rms(total) = 0.30864E+00 rms(broyden)= 0.30859E+00
rms(prec ) = 0.34247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
1.0642 2.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6798.16411438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.37239255
PAW double counting = 5127.95184444 -5166.05530006
entropy T*S EENTRO = -0.05641640
eigenvalues EBANDS = -1048.04569051
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69259082 eV
energy without entropy = -59.63617442 energy(sigma->0) = -59.67378535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1800839E-01 (-0.2012239E-01)
number of electron 63.0000049 magnetization
augmentation part 9.1198710 magnetization
Broyden mixing:
rms(total) = 0.57679E-01 rms(broyden)= 0.57626E-01
rms(prec ) = 0.69625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
2.3803 1.0370 1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6802.14484262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.87351012
PAW double counting = 5526.44155714 -5563.93963610
entropy T*S EENTRO = -0.05641625
eigenvalues EBANDS = -1045.15344826
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67458243 eV
energy without entropy = -59.61816618 energy(sigma->0) = -59.65577701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2548608E-02 (-0.2799215E-02)
number of electron 63.0000049 magnetization
augmentation part 9.1044492 magnetization
Broyden mixing:
rms(total) = 0.24895E-01 rms(broyden)= 0.24863E-01
rms(prec ) = 0.30153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
2.3600 1.9005 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6804.17224368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.06135805
PAW double counting = 5600.77432540 -5638.24408806
entropy T*S EENTRO = -0.05641635
eigenvalues EBANDS = -1043.34475994
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67713104 eV
energy without entropy = -59.62071469 energy(sigma->0) = -59.65832559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.8806012E-03 (-0.3592143E-03)
number of electron 63.0000049 magnetization
augmentation part 9.1073743 magnetization
Broyden mixing:
rms(total) = 0.82465E-02 rms(broyden)= 0.82381E-02
rms(prec ) = 0.11840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
2.4412 1.8473 1.0089 1.0089 1.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6803.56786845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.03608961
PAW double counting = 5612.33235382 -5649.76662228
entropy T*S EENTRO = -0.05641641
eigenvalues EBANDS = -1043.96024146
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67801164 eV
energy without entropy = -59.62159523 energy(sigma->0) = -59.65920617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4422728E-03 (-0.3817957E-04)
number of electron 63.0000049 magnetization
augmentation part 9.1076406 magnetization
Broyden mixing:
rms(total) = 0.33629E-02 rms(broyden)= 0.33614E-02
rms(prec ) = 0.63778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
2.4038 2.4038 0.9890 0.9890 1.2298 1.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6803.47485648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.03668181
PAW double counting = 5615.04970925 -5652.48850253
entropy T*S EENTRO = -0.05641641
eigenvalues EBANDS = -1044.04976309
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67845391 eV
energy without entropy = -59.62203750 energy(sigma->0) = -59.65964844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4680932E-03 (-0.1063250E-04)
number of electron 63.0000049 magnetization
augmentation part 9.1083337 magnetization
Broyden mixing:
rms(total) = 0.15291E-02 rms(broyden)= 0.15277E-02
rms(prec ) = 0.36776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
2.6219 2.3750 1.3549 1.2513 1.0319 1.0319 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6803.35342063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.03287682
PAW double counting = 5614.61683961 -5652.05879056
entropy T*S EENTRO = -0.05641642
eigenvalues EBANDS = -1044.16470437
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67892201 eV
energy without entropy = -59.62250559 energy(sigma->0) = -59.66011654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3313178E-03 (-0.3722298E-05)
number of electron 63.0000049 magnetization
augmentation part 9.1080533 magnetization
Broyden mixing:
rms(total) = 0.92783E-03 rms(broyden)= 0.92712E-03
rms(prec ) = 0.24271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
2.9634 2.4165 1.9154 1.1622 0.9696 0.9696 1.1287 1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6803.38106162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.03643897
PAW double counting = 5614.60597913 -5652.05118929
entropy T*S EENTRO = -0.05641641
eigenvalues EBANDS = -1044.13769765
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67925332 eV
energy without entropy = -59.62283691 energy(sigma->0) = -59.66044785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3715635E-03 (-0.3197919E-05)
number of electron 63.0000049 magnetization
augmentation part 9.1078933 magnetization
Broyden mixing:
rms(total) = 0.51211E-03 rms(broyden)= 0.51167E-03
rms(prec ) = 0.13432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
3.4469 2.4829 2.1156 0.9889 0.9889 1.2127 1.2127 1.1164 1.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6803.39650054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.03804695
PAW double counting = 5614.20000323 -5651.64637131
entropy T*S EENTRO = -0.05641640
eigenvalues EBANDS = -1044.12308034
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67962489 eV
energy without entropy = -59.62320849 energy(sigma->0) = -59.66081942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2039234E-03 (-0.1185792E-05)
number of electron 63.0000049 magnetization
augmentation part 9.1079786 magnetization
Broyden mixing:
rms(total) = 0.35205E-03 rms(broyden)= 0.35187E-03
rms(prec ) = 0.83575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
4.4970 2.5953 2.3481 1.9862 1.1540 1.1540 1.1954 0.9706 0.9706 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6803.39458674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.03693384
PAW double counting = 5614.14124314 -5651.58611681
entropy T*S EENTRO = -0.05641639
eigenvalues EBANDS = -1044.12557938
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67982881 eV
energy without entropy = -59.62341242 energy(sigma->0) = -59.66102335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1469488E-03 (-0.1119024E-05)
number of electron 63.0000049 magnetization
augmentation part 9.1079982 magnetization
Broyden mixing:
rms(total) = 0.19210E-03 rms(broyden)= 0.19188E-03
rms(prec ) = 0.43195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8298
5.2632 2.8372 2.3999 1.9644 1.3937 1.1368 1.1368 1.0316 0.9839 0.9898
0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6803.41043339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.03635624
PAW double counting = 5614.37813783 -5651.82200726
entropy T*S EENTRO = -0.05641638
eigenvalues EBANDS = -1044.11030635
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67997576 eV
energy without entropy = -59.62355938 energy(sigma->0) = -59.66117030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4437667E-04 (-0.2454853E-06)
number of electron 63.0000049 magnetization
augmentation part 9.1079722 magnetization
Broyden mixing:
rms(total) = 0.12258E-03 rms(broyden)= 0.12253E-03
rms(prec ) = 0.26227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9829
6.2582 3.1621 2.5904 2.3266 1.9828 1.2818 1.1183 1.1183 0.9838 0.9838
0.9587 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6803.42686532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.03656523
PAW double counting = 5614.37274319 -5651.81703796
entropy T*S EENTRO = -0.05641638
eigenvalues EBANDS = -1044.09370244
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68002014 eV
energy without entropy = -59.62360376 energy(sigma->0) = -59.66121468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3092631E-04 (-0.2782633E-06)
number of electron 63.0000049 magnetization
augmentation part 9.1079635 magnetization
Broyden mixing:
rms(total) = 0.91343E-04 rms(broyden)= 0.91297E-04
rms(prec ) = 0.13356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9560
6.7068 3.3773 2.5627 2.3362 1.9133 1.3968 1.1262 1.1262 0.9966 0.9966
0.9529 0.9529 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6803.44094648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.03668536
PAW double counting = 5614.35447293 -5651.79922513
entropy T*S EENTRO = -0.05641637
eigenvalues EBANDS = -1044.07931491
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68005106 eV
energy without entropy = -59.62363469 energy(sigma->0) = -59.66124561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4374692E-05 (-0.5555401E-07)
number of electron 63.0000049 magnetization
augmentation part 9.1079635 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2418.56463139
-Hartree energ DENC = -6803.43991971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.03657152
PAW double counting = 5614.34737366 -5651.79195476
entropy T*S EENTRO = -0.05641637
eigenvalues EBANDS = -1044.08040333
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68005544 eV
energy without entropy = -59.62363907 energy(sigma->0) = -59.66124998
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -65.0072 2 -62.3225 3 -64.9974 4 -86.6839 5 -86.4427
6 -86.8146 7 -86.4609 8 -86.6770 9 -87.5190 10 -86.8375
11 -40.4366 12 -40.4480
E-fermi : -5.5086 XC(G=0): -1.8870 alpha+bet : -0.8076
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0723 2.00000
2 -32.8972 2.00000
3 -32.1957 2.00000
4 -30.9006 2.00000
5 -30.8524 2.00000
6 -30.5127 2.00000
7 -30.4760 2.00000
8 -20.3008 2.00000
9 -18.0561 2.00000
10 -16.3329 2.00000
11 -15.1761 2.00000
12 -15.0637 2.00000
13 -14.6477 2.00000
14 -14.3796 2.00000
15 -14.2930 2.00000
16 -14.1145 2.00000
17 -12.2645 2.00000
18 -11.3996 2.00000
19 -11.1669 2.00000
20 -11.0964 2.00000
21 -11.0129 2.00000
22 -10.9572 2.00000
23 -10.4860 2.00000
24 -10.3983 2.00000
25 -10.1462 2.00000
26 -9.9873 2.00000
27 -9.9293 2.00000
28 -9.5858 2.00000
29 -9.5265 2.00000
30 -9.0856 2.00000
31 -8.9443 2.00000
32 -5.5082 0.99661
33 -0.4188 -0.00000
34 0.0739 0.00000
35 0.2221 0.00000
36 1.1407 0.00000
37 1.2744 0.00000
38 1.4366 0.00000
39 1.5014 0.00000
40 1.6187 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0734 2.00000
2 -32.8984 2.00000
3 -32.1969 2.00000
4 -30.9021 2.00000
5 -30.8537 2.00000
6 -30.5138 2.00000
7 -30.4773 2.00000
8 -20.3011 2.00000
9 -18.0568 2.00000
10 -16.3335 2.00000
11 -15.1766 2.00000
12 -15.0643 2.00000
13 -14.6487 2.00000
14 -14.3805 2.00000
15 -14.2935 2.00000
16 -14.1158 2.00000
17 -12.2658 2.00000
18 -11.4015 2.00000
19 -11.1680 2.00000
20 -11.0974 2.00000
21 -11.0147 2.00000
22 -10.9585 2.00000
23 -10.4869 2.00000
24 -10.4002 2.00000
25 -10.1476 2.00000
26 -9.9889 2.00000
27 -9.9311 2.00000
28 -9.5873 2.00000
29 -9.5284 2.00000
30 -9.0879 2.00000
31 -8.9447 2.00000
32 -5.5096 1.00801
33 -0.3756 -0.00000
34 0.1954 0.00000
35 0.3260 0.00000
36 0.4147 0.00000
37 1.4400 0.00000
38 1.4958 0.00000
39 1.6666 0.00000
40 1.8190 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0734 2.00000
2 -32.8982 2.00000
3 -32.1969 2.00000
4 -30.9023 2.00000
5 -30.8534 2.00000
6 -30.5139 2.00000
7 -30.4774 2.00000
8 -20.3012 2.00000
9 -18.0565 2.00000
10 -16.3336 2.00000
11 -15.1767 2.00000
12 -15.0642 2.00000
13 -14.6484 2.00000
14 -14.3806 2.00000
15 -14.2936 2.00000
16 -14.1157 2.00000
17 -12.2657 2.00000
18 -11.4012 2.00000
19 -11.1682 2.00000
20 -11.0977 2.00000
21 -11.0145 2.00000
22 -10.9588 2.00000
23 -10.4874 2.00000
24 -10.4000 2.00000
25 -10.1484 2.00000
26 -9.9888 2.00000
27 -9.9309 2.00000
28 -9.5875 2.00000
29 -9.5284 2.00000
30 -9.0869 2.00000
31 -8.9439 2.00000
32 -5.5086 0.99954
33 -0.4567 -0.00000
34 0.0008 0.00000
35 0.4880 0.00000
36 0.7879 0.00000
37 1.2901 0.00000
38 1.5219 0.00000
39 1.5850 0.00000
40 1.6093 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0735 2.00000
2 -32.8979 2.00000
3 -32.1969 2.00000
4 -30.9018 2.00000
5 -30.8540 2.00000
6 -30.5140 2.00000
7 -30.4776 2.00000
8 -20.3011 2.00000
9 -18.0566 2.00000
10 -16.3336 2.00000
11 -15.1768 2.00000
12 -15.0643 2.00000
13 -14.6485 2.00000
14 -14.3806 2.00000
15 -14.2937 2.00000
16 -14.1156 2.00000
17 -12.2658 2.00000
18 -11.4010 2.00000
19 -11.1685 2.00000
20 -11.0977 2.00000
21 -11.0143 2.00000
22 -10.9587 2.00000
23 -10.4873 2.00000
24 -10.3999 2.00000
25 -10.1475 2.00000
26 -9.9891 2.00000
27 -9.9307 2.00000
28 -9.5874 2.00000
29 -9.5288 2.00000
30 -9.0869 2.00000
31 -8.9448 2.00000
32 -5.5096 1.00781
33 -0.4381 -0.00000
34 0.1725 0.00000
35 0.3167 0.00000
36 0.7212 0.00000
37 1.2933 0.00000
38 1.4417 0.00000
39 1.5483 0.00000
40 1.7672 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.0733 2.00000
2 -32.8982 2.00000
3 -32.1968 2.00000
4 -30.9023 2.00000
5 -30.8535 2.00000
6 -30.5135 2.00000
7 -30.4775 2.00000
8 -20.3011 2.00000
9 -18.0566 2.00000
10 -16.3336 2.00000
11 -15.1767 2.00000
12 -15.0642 2.00000
13 -14.6484 2.00000
14 -14.3804 2.00000
15 -14.2936 2.00000
16 -14.1156 2.00000
17 -12.2656 2.00000
18 -11.4012 2.00000
19 -11.1680 2.00000
20 -11.0977 2.00000
21 -11.0146 2.00000
22 -10.9585 2.00000
23 -10.4870 2.00000
24 -10.4000 2.00000
25 -10.1481 2.00000
26 -9.9884 2.00000
27 -9.9309 2.00000
28 -9.5876 2.00000
29 -9.5283 2.00000
30 -9.0878 2.00000
31 -8.9438 2.00000
32 -5.5081 0.99582
33 -0.4157 -0.00000
34 0.0308 0.00000
35 0.6065 0.00000
36 0.8262 0.00000
37 0.8824 0.00000
38 1.0770 0.00000
39 1.6742 0.00000
40 1.7217 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.0733 2.00000
2 -32.8982 2.00000
3 -32.1968 2.00000
4 -30.9019 2.00000
5 -30.8536 2.00000
6 -30.5139 2.00000
7 -30.4777 2.00000
8 -20.3012 2.00000
9 -18.0566 2.00000
10 -16.3336 2.00000
11 -15.1768 2.00000
12 -15.0642 2.00000
13 -14.6484 2.00000
14 -14.3806 2.00000
15 -14.2937 2.00000
16 -14.1157 2.00000
17 -12.2656 2.00000
18 -11.4013 2.00000
19 -11.1681 2.00000
20 -11.0975 2.00000
21 -11.0141 2.00000
22 -10.9589 2.00000
23 -10.4873 2.00000
24 -10.3996 2.00000
25 -10.1480 2.00000
26 -9.9888 2.00000
27 -9.9309 2.00000
28 -9.5873 2.00000
29 -9.5287 2.00000
30 -9.0871 2.00000
31 -8.9439 2.00000
32 -5.5083 0.99718
33 -0.4629 -0.00000
34 0.0308 0.00000
35 0.6446 0.00000
36 0.9303 0.00000
37 0.9671 0.00000
38 1.2354 0.00000
39 1.3632 0.00000
40 1.6611 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.0734 2.00000
2 -32.8982 2.00000
3 -32.1968 2.00000
4 -30.9018 2.00000
5 -30.8538 2.00000
6 -30.5138 2.00000
7 -30.4774 2.00000
8 -20.3012 2.00000
9 -18.0566 2.00000
10 -16.3335 2.00000
11 -15.1767 2.00000
12 -15.0642 2.00000
13 -14.6486 2.00000
14 -14.3805 2.00000
15 -14.2935 2.00000
16 -14.1155 2.00000
17 -12.2656 2.00000
18 -11.4012 2.00000
19 -11.1680 2.00000
20 -11.0978 2.00000
21 -11.0144 2.00000
22 -10.9588 2.00000
23 -10.4867 2.00000
24 -10.4000 2.00000
25 -10.1476 2.00000
26 -9.9887 2.00000
27 -9.9309 2.00000
28 -9.5875 2.00000
29 -9.5285 2.00000
30 -9.0873 2.00000
31 -8.9448 2.00000
32 -5.5095 1.00688
33 -0.4022 -0.00000
34 0.2026 0.00000
35 0.5459 0.00000
36 0.6129 0.00000
37 0.9213 0.00000
38 1.0236 0.00000
39 1.5408 0.00000
40 1.9456 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.0722 2.00000
2 -32.8976 2.00000
3 -32.1958 2.00000
4 -30.9009 2.00000
5 -30.8528 2.00000
6 -30.5125 2.00000
7 -30.4766 2.00000
8 -20.3008 2.00000
9 -18.0563 2.00000
10 -16.3330 2.00000
11 -15.1763 2.00000
12 -15.0638 2.00000
13 -14.6478 2.00000
14 -14.3799 2.00000
15 -14.2929 2.00000
16 -14.1149 2.00000
17 -12.2645 2.00000
18 -11.4001 2.00000
19 -11.1669 2.00000
20 -11.0962 2.00000
21 -11.0136 2.00000
22 -10.9575 2.00000
23 -10.4858 2.00000
24 -10.3987 2.00000
25 -10.1469 2.00000
26 -9.9873 2.00000
27 -9.9298 2.00000
28 -9.5865 2.00000
29 -9.5271 2.00000
30 -9.0864 2.00000
31 -8.9435 2.00000
32 -5.5072 0.98815
33 -0.4282 -0.00000
34 0.0567 0.00000
35 0.7757 0.00000
36 0.9549 0.00000
37 1.0310 0.00000
38 1.1818 0.00000
39 1.2657 0.00000
40 1.3088 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
10.601 14.107 -0.002 -0.003 -0.007 0.004 0.008 0.020
14.107 18.771 -0.002 -0.004 -0.009 0.006 0.011 0.027
-0.002 -0.002 -4.726 0.002 0.003 9.265 -0.004 -0.005
-0.003 -0.004 0.002 -4.728 0.004 -0.004 9.269 -0.007
-0.007 -0.009 0.003 0.004 -4.719 -0.005 -0.007 9.251
0.004 0.006 9.265 -0.004 -0.005 -20.325 0.008 0.011
0.008 0.011 -0.004 9.269 -0.007 0.008 -20.331 0.015
0.020 0.027 -0.005 -0.007 9.251 0.011 0.015 -20.295
total augmentation occupancy for first ion, spin component: 1
7.469 -3.561 0.033 -0.058 -0.148 -0.002 -0.022 -0.054
-3.561 1.919 0.012 0.082 0.205 0.005 0.017 0.042
0.033 0.012 1.348 0.006 0.051 0.132 -0.005 -0.001
-0.058 0.082 0.006 1.403 0.077 -0.005 0.142 -0.001
-0.148 0.205 0.051 0.077 1.534 -0.001 -0.001 0.132
-0.002 0.005 0.132 -0.005 -0.001 0.016 -0.001 -0.001
-0.022 0.017 -0.005 0.142 -0.001 -0.001 0.018 -0.001
-0.054 0.042 -0.001 -0.001 0.132 -0.001 -0.001 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 15.25317 15.25317 15.25317
Ewald 1754.64718 162.90743 501.00648 315.20769 -238.49730 21.36316
Hartree 3216.55885 1708.33362 1878.54710 294.43510 -149.95776 -13.76043
E(xc) -329.53454 -329.24625 -328.71509 -0.02199 -0.39339 0.16790
Local -5859.62877 -2730.21505 -3215.84348 -619.18196 374.40416 1.21430
n-local -294.16970 -294.07924 -293.46753 -0.24755 0.23738 0.03062
augment 127.13739 122.58447 120.79708 1.66408 1.10989 -0.95131
Kinetic 1360.80272 1332.26833 1313.79514 7.56047 13.61315 -7.72777
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9336911 -12.1935087 -8.6271358 -0.5841823 0.5161265 0.3364587
in kB -14.3133574 -19.5361633 -13.8222014 -0.9359636 0.8269261 0.5390664
external PRESSURE = -15.8905740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.425E+02 0.304E+01 -.142E+02 -.356E+02 -.152E+01 0.171E+02 -.706E+01 -.180E+01 -.282E+01 -.227E-04 0.216E-03 -.346E-03
0.256E+02 -.903E+02 -.478E+02 -.284E+02 0.971E+02 0.403E+02 0.279E+01 -.708E+01 0.740E+01 -.114E-03 0.186E-03 -.524E-03
-.368E+02 -.237E+02 -.443E+01 0.308E+02 0.212E+02 0.839E+01 0.627E+01 0.229E+01 -.397E+01 -.590E-04 0.219E-03 -.318E-03
-.397E+03 -.311E+03 -.262E+03 0.434E+03 0.339E+03 0.292E+03 -.364E+02 -.283E+02 -.308E+02 -.276E-03 0.125E-03 -.120E-03
-.345E+03 0.403E+03 0.190E+03 0.370E+03 -.445E+03 -.206E+03 -.246E+02 0.424E+02 0.154E+02 -.400E-03 0.608E-03 -.350E-03
-.338E+02 -.334E+03 0.453E+03 0.227E+02 0.364E+03 -.500E+03 0.111E+02 -.304E+02 0.468E+02 -.190E-03 -.121E-03 -.473E-04
0.983E+02 0.539E+03 0.146E+03 -.973E+02 -.588E+03 -.160E+03 -.990E+00 0.496E+02 0.133E+02 0.237E-03 0.807E-03 -.166E-03
0.444E+03 -.375E+02 -.342E+03 -.484E+03 0.420E+02 0.380E+03 0.402E+02 -.456E+01 -.374E+02 0.423E-03 0.115E-03 -.428E-03
-.862E+02 0.137E+03 -.523E+03 0.970E+02 -.157E+03 0.576E+03 -.109E+02 0.200E+02 -.534E+02 0.199E-04 0.320E-03 -.329E-03
0.279E+03 -.236E+03 0.421E+03 -.295E+03 0.265E+03 -.468E+03 0.155E+02 -.290E+02 0.465E+02 0.674E-03 -.146E-03 0.198E-03
0.125E+02 -.253E+02 -.173E+02 -.124E+02 0.260E+02 0.172E+02 0.517E+00 0.289E+01 -.820E+00 0.971E-05 -.271E-04 0.706E-05
0.170E+01 -.374E+02 -.167E+01 -.180E+01 0.368E+02 0.183E+01 -.509E+00 -.294E+01 0.818E+00 0.127E-04 0.445E-04 -.151E-04
-----------------------------------------------------------------------------------------------
0.413E+01 -.132E+02 -.986E+00 0.981E-13 -.497E-13 -.657E-13 -.412E+01 0.132E+02 0.990E+00 0.314E-03 0.235E-02 -.244E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82904 3.06407 4.43569 -0.121646 -0.274458 0.078033
5.13962 3.51854 5.00304 -0.016640 -0.234989 -0.145040
6.36495 3.84726 4.20867 0.253571 -0.175099 -0.020769
7.24502 4.53811 4.97907 -0.003474 0.005548 -0.046000
7.01768 2.69361 3.79882 -0.154214 0.234647 0.086054
6.08259 4.56286 3.09996 -0.016416 0.019108 0.022201
3.87142 1.72329 4.08108 0.020667 0.299222 0.076799
2.84925 3.18418 5.37327 0.065491 0.024697 -0.099994
5.39524 3.03861 6.22204 -0.011693 0.076978 0.025836
3.48097 3.76038 3.33378 0.000718 0.027687 0.011214
4.75769 6.47920 5.16243 0.597407 3.517426 -0.967716
4.91332 7.37426 4.91297 -0.613770 -3.520769 0.979383
-----------------------------------------------------------------------------------
total drift: 0.009772 0.007233 0.001430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6800554382 eV
energy without entropy= -59.6236390656 energy(sigma->0) = -59.66124998
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.6 %
volume of typ 2: 1.1 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.650 1.296 0.110 2.056
2 0.682 1.384 0.052 2.117
3 0.650 1.298 0.111 2.059
4 1.484 3.722 0.012 5.217
5 1.485 3.709 0.010 5.204
6 1.484 3.724 0.012 5.220
7 1.485 3.708 0.010 5.204
8 1.484 3.720 0.011 5.215
9 1.483 3.705 0.013 5.201
10 1.484 3.724 0.012 5.220
11 0.129 0.001 0.000 0.130
12 0.128 0.001 0.000 0.128
--------------------------------------------------
tot 12.63 29.99 0.35 42.97