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 2025.11.30 21:43:13
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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 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 0.394 0.438 0.549- 6 1.22 10 1.36 5 1.40 2 1.42
2 0.442 0.504 0.395- 11 1.03 3 1.40 1 1.42 6 1.46 4 1.60 9 1.63
3 0.574 0.542 0.353- 9 1.29 8 1.39 2 1.40 7 1.42
4 0.339 0.635 0.315- 2 1.60
5 0.270 0.482 0.615- 1 1.40
6 0.388 0.338 0.434- 1 1.22 2 1.46
7 0.619 0.687 0.266- 3 1.42
8 0.679 0.527 0.467- 3 1.39
9 0.541 0.419 0.258- 3 1.29 2 1.63
10 0.462 0.406 0.694- 1 1.36
11 0.439 0.607 0.472- 2 1.03
12 0.501 0.932 0.500-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.394330720 0.437894440 0.549283360
0.442081230 0.503950800 0.395457100
0.574175700 0.542131340 0.352959600
0.339198500 0.635334730 0.315359730
0.269901060 0.482025550 0.614902840
0.388495360 0.338360700 0.433576310
0.619035660 0.686702450 0.265913910
0.679018040 0.526680640 0.466797480
0.541200050 0.419368850 0.257923000
0.461784230 0.406108660 0.694168680
0.438640200 0.607106100 0.471645080
0.500529360 0.932410270 0.499854960
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 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
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
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 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 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 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 = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
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 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
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 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 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
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.39433072 0.43789444 0.54928336
0.44208123 0.50395080 0.39545710
0.57417570 0.54213134 0.35295960
0.33919850 0.63533473 0.31535973
0.26990106 0.48202555 0.61490284
0.38849536 0.33836070 0.43357631
0.61903566 0.68670245 0.26591391
0.67901804 0.52668064 0.46679748
0.54120005 0.41936885 0.25792300
0.46178423 0.40610866 0.69416868
0.43864020 0.60710610 0.47164508
0.50052936 0.93241027 0.49985496
position of ions in cartesian coordinates (Angst):
3.94330720 3.50315552 4.39426688
4.42081230 4.03160640 3.16365680
5.74175700 4.33705072 2.82367680
3.39198500 5.08267784 2.52287784
2.69901060 3.85620440 4.91922272
3.88495360 2.70688560 3.46861048
6.19035660 5.49361960 2.12731128
6.79018040 4.21344512 3.73437984
5.41200050 3.35495080 2.06338400
4.61784230 3.24886928 5.55334944
4.38640200 4.85684880 3.77316064
5.00529360 7.45928216 3.99883968
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 65904. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1269. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 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 1347
Maximum index for augmentation-charges 399 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.6242117E+03 (-0.2282364E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6283.53724651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.64301228
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.01260218
eigenvalues EBANDS = -422.42975518
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 624.21173698 eV
energy without entropy = 624.19913480 energy(sigma->0) = 624.20753625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5704317E+03 (-0.5486495E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6283.53724651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.64301228
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01798209
eigenvalues EBANDS = -992.83087915
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 53.78002874 eV
energy without entropy = 53.79801083 energy(sigma->0) = 53.78602277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.9990093E+02 (-0.9923933E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6283.53724651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.64301228
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01200640
eigenvalues EBANDS = -1092.73778268
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.12089910 eV
energy without entropy = -46.10889270 energy(sigma->0) = -46.11689697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1968057E+01 (-0.1904446E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6283.53724651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.64301228
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05123082
eigenvalues EBANDS = -1094.66661520
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.08895604 eV
energy without entropy = -48.03772522 energy(sigma->0) = -48.07187910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6052040E-01 (-0.6016523E-01)
number of electron 63.0000133 magnetization
augmentation part 9.4800930 magnetization
Broyden mixing:
rms(total) = 0.13815E+01 rms(broyden)= 0.13762E+01
rms(prec ) = 0.17247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6283.53724651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.64301228
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05015061
eigenvalues EBANDS = -1094.72821581
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.14947644 eV
energy without entropy = -48.09932584 energy(sigma->0) = -48.13275957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3573985E+01 (-0.1238088E+01)
number of electron 63.0000127 magnetization
augmentation part 9.1602660 magnetization
Broyden mixing:
rms(total) = 0.82542E+00 rms(broyden)= 0.82390E+00
rms(prec ) = 0.96744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6306.05840063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69487118
PAW double counting = 4728.20428005 -4766.87246477
entropy T*S EENTRO = -0.05253836
eigenvalues EBANDS = -1070.45139215
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.57549161 eV
energy without entropy = -44.52295326 energy(sigma->0) = -44.55797883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4221636E+00 (-0.6130948E+00)
number of electron 63.0000125 magnetization
augmentation part 9.0713081 magnetization
Broyden mixing:
rms(total) = 0.50846E+00 rms(broyden)= 0.50804E+00
rms(prec ) = 0.73913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0918
1.5365 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6323.09824719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.41644956
PAW double counting = 5158.84047447 -5197.05524640
entropy T*S EENTRO = -0.05098933
eigenvalues EBANDS = -1054.16592223
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.15332805 eV
energy without entropy = -44.10233872 energy(sigma->0) = -44.13633161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2415132E+00 (-0.5592483E+00)
number of electron 63.0000129 magnetization
augmentation part 9.2024767 magnetization
Broyden mixing:
rms(total) = 0.31997E+00 rms(broyden)= 0.31936E+00
rms(prec ) = 0.42741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
2.0919 0.8833 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6310.67253224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.50292853
PAW double counting = 5456.60352238 -5494.34200877
entropy T*S EENTRO = -0.04957185
eigenvalues EBANDS = -1066.91430596
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.91181485 eV
energy without entropy = -43.86224300 energy(sigma->0) = -43.89529090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1098762E+00 (-0.4957828E-01)
number of electron 63.0000127 magnetization
augmentation part 9.1435503 magnetization
Broyden mixing:
rms(total) = 0.12762E+00 rms(broyden)= 0.12733E+00
rms(prec ) = 0.15920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.2662 1.1247 0.5987 0.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6318.04762694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.97859157
PAW double counting = 5743.76176881 -5781.41040909
entropy T*S EENTRO = -0.04461822
eigenvalues EBANDS = -1059.99979790
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.80193869 eV
energy without entropy = -43.75732047 energy(sigma->0) = -43.78706595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1755119E-02 (-0.6892595E-02)
number of electron 63.0000127 magnetization
augmentation part 9.1407156 magnetization
Broyden mixing:
rms(total) = 0.42212E-01 rms(broyden)= 0.42094E-01
rms(prec ) = 0.59093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.4881 1.6395 1.0059 0.6015 0.4335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6318.84536099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.03174476
PAW double counting = 5829.77190251 -5867.34972626
entropy T*S EENTRO = -0.04418354
eigenvalues EBANDS = -1059.32471313
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.80018357 eV
energy without entropy = -43.75600004 energy(sigma->0) = -43.78545573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4495935E-02 (-0.8541566E-03)
number of electron 63.0000127 magnetization
augmentation part 9.1356094 magnetization
Broyden mixing:
rms(total) = 0.13215E-01 rms(broyden)= 0.13185E-01
rms(prec ) = 0.24928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.4791 1.9644 1.0475 1.0475 0.4357 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6317.92012961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.04496850
PAW double counting = 5885.50137896 -5923.03238796
entropy T*S EENTRO = -0.04369165
eigenvalues EBANDS = -1060.31497083
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.80467951 eV
energy without entropy = -43.76098785 energy(sigma->0) = -43.79011562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3189599E-02 (-0.2348141E-03)
number of electron 63.0000127 magnetization
augmentation part 9.1395304 magnetization
Broyden mixing:
rms(total) = 0.70652E-02 rms(broyden)= 0.70605E-02
rms(prec ) = 0.14835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.5044 1.9715 1.4643 0.9963 0.9963 0.4348 0.5987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6316.81900692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.00657254
PAW double counting = 5886.08274592 -5923.59135012
entropy T*S EENTRO = -0.04387809
eigenvalues EBANDS = -1061.40310550
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.80786911 eV
energy without entropy = -43.76399101 energy(sigma->0) = -43.79324307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2641812E-02 (-0.7974152E-04)
number of electron 63.0000127 magnetization
augmentation part 9.1391520 magnetization
Broyden mixing:
rms(total) = 0.38939E-02 rms(broyden)= 0.38903E-02
rms(prec ) = 0.98444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
2.7591 2.2350 1.5946 0.4350 0.5974 1.1223 1.1223 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6316.40636400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.00319434
PAW double counting = 5886.10583839 -5923.61815236
entropy T*S EENTRO = -0.04375496
eigenvalues EBANDS = -1061.81142540
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.81051092 eV
energy without entropy = -43.76675596 energy(sigma->0) = -43.79592593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2416230E-02 (-0.6996720E-04)
number of electron 63.0000127 magnetization
augmentation part 9.1391806 magnetization
Broyden mixing:
rms(total) = 0.22198E-02 rms(broyden)= 0.22121E-02
rms(prec ) = 0.47382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
3.3705 2.4208 1.8230 1.4463 0.4349 0.5984 0.9731 0.9664 0.9664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6315.92364224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.00066696
PAW double counting = 5884.95257137 -5922.47008620
entropy T*S EENTRO = -0.04380613
eigenvalues EBANDS = -1062.28878399
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.81292715 eV
energy without entropy = -43.76912102 energy(sigma->0) = -43.79832510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1198309E-02 (-0.3537229E-04)
number of electron 63.0000127 magnetization
augmentation part 9.1387733 magnetization
Broyden mixing:
rms(total) = 0.17661E-02 rms(broyden)= 0.17647E-02
rms(prec ) = 0.31989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
3.9859 2.4664 1.9562 1.4440 0.4349 0.5985 1.1108 1.1108 0.9584 0.9584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6315.76321043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.99895699
PAW double counting = 5883.61981901 -5921.14033170
entropy T*S EENTRO = -0.04373528
eigenvalues EBANDS = -1062.44577712
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.81412546 eV
energy without entropy = -43.77039017 energy(sigma->0) = -43.79954703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4631505E-03 (-0.1180749E-04)
number of electron 63.0000127 magnetization
augmentation part 9.1393173 magnetization
Broyden mixing:
rms(total) = 0.84036E-03 rms(broyden)= 0.83747E-03
rms(prec ) = 0.17247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
4.5198 2.5178 2.2068 1.7814 0.4349 1.2774 0.5986 1.0245 1.0245 0.9316
0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6315.58724385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.99502976
PAW double counting = 5883.44674358 -5920.96591874
entropy T*S EENTRO = -0.04379675
eigenvalues EBANDS = -1062.61955569
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.81458861 eV
energy without entropy = -43.77079186 energy(sigma->0) = -43.79998969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2092006E-03 (-0.3964017E-05)
number of electron 63.0000127 magnetization
augmentation part 9.1391419 magnetization
Broyden mixing:
rms(total) = 0.43863E-03 rms(broyden)= 0.43800E-03
rms(prec ) = 0.88357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
5.4590 2.9289 2.4147 1.7567 1.5680 0.4349 0.5986 1.1108 1.1108 1.0616
0.9110 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6315.54052702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.99402760
PAW double counting = 5883.69296553 -5921.21225707
entropy T*S EENTRO = -0.04377471
eigenvalues EBANDS = -1062.66538521
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.81479781 eV
energy without entropy = -43.77102309 energy(sigma->0) = -43.80020624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.8879185E-04 (-0.2133407E-05)
number of electron 63.0000127 magnetization
augmentation part 9.1392197 magnetization
Broyden mixing:
rms(total) = 0.30394E-03 rms(broyden)= 0.30346E-03
rms(prec ) = 0.58590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
5.7417 2.9953 2.5113 1.8493 1.7172 0.4349 0.5986 1.0966 1.0966 1.0975
1.0975 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6315.48188908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.99319575
PAW double counting = 5883.91712853 -5921.43626196
entropy T*S EENTRO = -0.04379409
eigenvalues EBANDS = -1062.72341881
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.81488660 eV
energy without entropy = -43.77109251 energy(sigma->0) = -43.80028857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.3358581E-04 (-0.8155485E-06)
number of electron 63.0000127 magnetization
augmentation part 9.1390940 magnetization
Broyden mixing:
rms(total) = 0.24957E-03 rms(broyden)= 0.24889E-03
rms(prec ) = 0.46681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7528
6.0004 3.4040 2.5737 2.2410 1.8470 0.4349 1.4133 0.5986 1.1181 1.1181
1.0060 0.9591 0.9591 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6315.47264250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.99331284
PAW double counting = 5884.02374401 -5921.54305986
entropy T*S EENTRO = -0.04377233
eigenvalues EBANDS = -1062.73265541
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.81492019 eV
energy without entropy = -43.77114785 energy(sigma->0) = -43.80032941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1803063E-04 (-0.3714716E-06)
number of electron 63.0000127 magnetization
augmentation part 9.1391540 magnetization
Broyden mixing:
rms(total) = 0.10949E-03 rms(broyden)= 0.10919E-03
rms(prec ) = 0.19916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7591
6.1945 3.7043 2.5178 2.4690 1.8542 1.5057 0.4349 1.1023 1.1023 0.5986
1.0762 1.0762 0.9312 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6315.44891819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.99305855
PAW double counting = 5883.97286144 -5921.49217305
entropy T*S EENTRO = -0.04378234
eigenvalues EBANDS = -1062.75613771
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.81493822 eV
energy without entropy = -43.77115587 energy(sigma->0) = -43.80034410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7816294E-05 (-0.1144843E-06)
number of electron 63.0000127 magnetization
augmentation part 9.1391540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1954.64018363
-Hartree energ DENC = -6315.44332230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.99295922
PAW double counting = 5883.93958911 -5921.45888280
entropy T*S EENTRO = -0.04377608
eigenvalues EBANDS = -1062.76166625
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.81494603 eV
energy without entropy = -43.77116995 energy(sigma->0) = -43.80035401
--------------------------------------------------------------------------------------------------------
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 -65.7988 2 -63.1598 3 -64.8944 4 -84.8045 5 -86.5236
6 -90.9746 7 -85.7091 8 -86.2391 9 -88.7611 10 -86.9219
11 -44.6371 12 -38.5398
E-fermi : -3.6363 XC(G=0): -2.7771 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -38.0264 2.00000
2 -34.9137 2.00000
3 -32.1831 2.00000
4 -31.1470 2.00000
5 -30.4976 2.00000
6 -29.5755 2.00000
7 -28.6171 2.00000
8 -22.3777 2.00000
9 -19.7750 2.00000
10 -18.9149 2.00000
11 -16.8644 2.00000
12 -16.7241 2.00000
13 -15.9503 2.00000
14 -15.4703 2.00000
15 -14.5895 2.00000
16 -14.5409 2.00000
17 -12.9149 2.00000
18 -12.1674 2.00000
19 -11.7519 2.00000
20 -11.5346 2.00000
21 -11.2402 2.00000
22 -10.6221 2.00000
23 -10.3702 2.00000
24 -10.3038 2.00000
25 -9.6593 2.00000
26 -9.6249 2.00000
27 -9.1612 2.00000
28 -8.9527 2.00000
29 -8.7901 2.00000
30 -8.1511 2.00000
31 -4.1041 2.00462
32 -3.6925 1.45528
33 -2.9504 -0.00001
34 -0.1084 -0.00000
35 0.4364 -0.00000
36 1.0432 -0.00000
37 1.1535 -0.00000
38 1.4785 -0.00000
39 1.7595 0.00000
40 2.0031 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -38.0259 2.00000
2 -34.9132 2.00000
3 -32.1826 2.00000
4 -31.1462 2.00000
5 -30.4970 2.00000
6 -29.5753 2.00000
7 -28.6165 2.00000
8 -22.3774 2.00000
9 -19.7746 2.00000
10 -18.9145 2.00000
11 -16.8637 2.00000
12 -16.7238 2.00000
13 -15.9499 2.00000
14 -15.4698 2.00000
15 -14.5891 2.00000
16 -14.5406 2.00000
17 -12.9145 2.00000
18 -12.1670 2.00000
19 -11.7513 2.00000
20 -11.5345 2.00000
21 -11.2394 2.00000
22 -10.6215 2.00000
23 -10.3694 2.00000
24 -10.3027 2.00000
25 -9.6591 2.00000
26 -9.6241 2.00000
27 -9.1608 2.00000
28 -8.9517 2.00000
29 -8.7897 2.00000
30 -8.1498 2.00000
31 -4.1035 2.00467
32 -3.6918 1.45027
33 -2.9505 -0.00001
34 -0.0144 -0.00000
35 0.4958 -0.00000
36 0.5857 -0.00000
37 1.1930 -0.00000
38 1.4763 -0.00000
39 1.9190 0.00000
40 2.1197 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -38.0257 2.00000
2 -34.9132 2.00000
3 -32.1828 2.00000
4 -31.1463 2.00000
5 -30.4969 2.00000
6 -29.5748 2.00000
7 -28.6165 2.00000
8 -22.3774 2.00000
9 -19.7743 2.00000
10 -18.9148 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
10.664 14.193 -0.013 -0.007 -0.005 0.041 0.027 0.015
14.193 18.887 -0.017 -0.009 -0.007 0.055 0.035 0.020
-0.013 -0.017 -4.755 -0.013 0.005 9.310 0.023 -0.011
-0.007 -0.009 -0.013 -4.776 -0.003 0.023 9.348 0.006
-0.005 -0.007 0.005 -0.003 -4.750 -0.011 0.006 9.303
0.041 0.055 9.310 0.023 -0.011 -20.393 -0.044 0.024
0.027 0.035 0.023 9.348 0.006 -0.044 -20.461 -0.014
0.015 0.020 -0.011 0.006 9.303 0.024 -0.014 -20.383
total augmentation occupancy for first ion, spin component: 1
9.664 -5.028 -0.659 -0.722 -0.087 -0.124 -0.151 -0.004
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-0.659 0.549 1.559 0.018 0.111 0.136 0.035 -0.008
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-0.087 0.129 0.111 -0.070 1.450 -0.008 0.003 0.126
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-0.004 0.002 -0.008 0.002 0.126 -0.001 0.000 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald 89.36462 411.36944 1453.90267 225.66262 -377.88323 -357.85035
Hartree 1558.12813 1965.59980 2791.65480 160.04747 -353.92390 -315.52163
E(xc) -330.86632 -330.99888 -330.54386 0.14144 0.01614 0.09021
Local -2528.82724 -3239.85384 -5096.18594 -380.70741 748.83525 684.70468
n-local -295.98117 -298.03890 -297.61485 -1.18144 -2.36471 1.29859
augment 123.79283 121.90575 122.03820 0.82139 -0.42701 -2.05960
Kinetic 1360.88426 1365.44437 1343.52284 -1.57136 -2.79164 -14.38952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.3281885 19.2608259 10.6069309 3.2127152 11.4609076 -3.7276201
in kB 0.8215878 48.2175915 26.5534129 8.0427179 28.6912600 -9.3317319
external PRESSURE = 25.1975308 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.546E+02 -.221E+02 -.157E+03 -.494E+02 0.366E+02 0.168E+03 -.430E+01 -.917E+01 -.105E+00 0.113E-02 0.578E-03 -.214E-02
0.698E+02 -.713E+02 0.679E+02 -.602E+02 0.844E+02 -.625E+02 -.683E+01 0.263E+01 0.174E+01 0.574E-04 -.475E-03 0.114E-02
-.135E+03 -.942E+02 0.607E+01 0.133E+03 0.103E+03 0.320E+01 0.515E+01 -.434E+01 -.539E+01 -.253E-02 -.107E-02 0.878E-03
0.382E+03 -.313E+03 0.239E+03 -.399E+03 0.336E+03 -.248E+03 0.147E+02 -.254E+02 0.626E+01 0.249E-02 -.289E-02 0.183E-02
0.527E+03 -.930E+02 -.257E+03 -.573E+03 0.107E+03 0.278E+03 0.463E+02 -.148E+02 -.227E+02 0.327E-02 -.794E-04 -.162E-02
0.250E+03 0.579E+03 0.172E+03 -.260E+03 -.650E+03 -.220E+03 0.209E+01 0.517E+02 0.423E+02 0.195E-02 0.465E-02 0.304E-03
-.264E+03 -.406E+03 0.267E+03 0.279E+03 0.447E+03 -.288E+03 -.163E+02 -.423E+02 0.212E+02 -.233E-02 -.287E-02 0.419E-04
-.515E+03 0.126E+02 -.264E+03 0.554E+03 -.147E+02 0.298E+03 -.401E+02 0.110E+01 -.341E+02 -.445E-02 -.770E-03 -.107E-02
-.166E+03 0.374E+03 0.474E+03 0.159E+03 -.426E+03 -.518E+03 0.118E+02 0.445E+02 0.332E+02 -.266E-02 0.161E-02 0.315E-02
-.187E+03 0.139E+03 -.466E+03 0.214E+03 -.147E+03 0.514E+03 -.264E+02 0.797E+01 -.492E+02 -.131E-02 0.143E-02 -.313E-02
0.151E+01 -.949E+02 -.570E+02 -.201E+01 0.107E+03 0.629E+02 -.139E-01 -.498E+01 -.368E+01 -.575E-04 -.814E-03 -.330E-03
-.433E+01 -.163E+02 -.124E+02 0.426E+01 0.162E+02 0.125E+02 -.251E-01 -.136E-01 0.102E-01 -.170E-03 -.990E-04 -.182E-04
-----------------------------------------------------------------------------------------------
0.140E+02 -.690E+01 0.105E+02 0.364E-13 0.249E-13 -.153E-12 -.140E+02 0.689E+01 -.105E+02 -.462E-02 -.795E-03 -.951E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.94331 3.50316 4.39427 0.886242 5.382088 10.449574
4.42081 4.03161 3.16366 2.766203 15.750428 7.144203
5.74176 4.33705 2.82368 3.394098 4.389918 3.892830
3.39199 5.08268 2.52288 -1.767283 -2.231943 -3.006145
2.69901 3.85620 4.91922 0.626364 -0.305820 -1.469244
3.88495 2.70689 3.46861 -8.059763 -19.007301 -6.282482
6.19036 5.49362 2.12731 -1.294677 -1.727959 0.019151
6.79018 4.21345 3.73438 -1.015505 -0.995647 -0.804634
5.41200 3.35495 2.06338 4.625797 -7.140339 -11.023000
4.61784 3.24887 5.55335 0.450964 -0.810065 -1.167364
4.38640 4.85685 3.77316 -0.515761 6.880007 2.205699
5.00529 7.45928 3.99884 -0.096678 -0.183366 0.041412
-----------------------------------------------------------------------------------
total drift: 0.003581 -0.011839 -0.014540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -43.8149460327 eV
energy without entropy= -43.7711699511 energy(sigma->0) = -43.80035401
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.9 %
volume of typ 2: 1.7 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.661 1.420 0.147 2.228
2 0.647 1.562 0.092 2.301
3 0.654 1.353 0.125 2.132
4 1.500 3.632 0.005 5.137
5 1.486 3.701 0.010 5.197
6 1.505 3.798 0.033 5.336
7 1.488 3.685 0.009 5.182
8 1.486 3.697 0.010 5.193
9 1.497 3.767 0.022 5.285
10 1.487 3.704 0.012 5.202
11 0.175 0.004 0.000 0.180
12 0.107 0.000 0.000 0.107
--------------------------------------------------
tot 12.69 30.32 0.47 43.48
total amount of memory used by VASP MPI-rank0 65904. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1269. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 92.710
User time (sec): 86.269
System time (sec): 6.441
Elapsed time (sec): 95.982
Maximum memory used (kb): 680428.
Average memory used (kb): N/A
Minor page faults: 87197
Major page faults: 14
Voluntary context switches: 6063