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 2025.05.09 23:48:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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 = 1.11 0.73 0.77 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.216 0.548 0.709- 9 1.50 3 1.66 6 1.87 7 1.87
2 0.427 0.524 0.643- 3 1.64 4 1.87 5 1.88 8 2.17
3 0.324 0.569 0.676- 2 1.64 1 1.66
4 0.435 0.463 0.467- 10 1.10 12 1.10 11 1.10 2 1.87
5 0.502 0.670 0.680- 14 1.10 15 1.10 13 1.10 2 1.88
6 0.189 0.366 0.728- 17 1.10 16 1.10 18 1.10 1 1.87
7 0.150 0.628 0.571- 20 1.10 21 1.10 19 1.10 1 1.87
8 0.470 0.368 0.779- 24 1.19 22 1.23 23 1.24 2 2.17
9 0.197 0.619 0.838- 1 1.50
10 0.504 0.437 0.442- 4 1.10
11 0.412 0.542 0.398- 4 1.10
12 0.393 0.374 0.451- 4 1.10
13 0.485 0.753 0.613- 5 1.10
14 0.572 0.642 0.664- 5 1.10
15 0.494 0.703 0.784- 5 1.10
16 0.118 0.353 0.753- 6 1.10
17 0.229 0.321 0.809- 6 1.10
18 0.203 0.311 0.635- 6 1.10
19 0.162 0.577 0.475- 7 1.10
20 0.169 0.734 0.559- 7 1.10
21 0.079 0.623 0.594- 7 1.10
22 0.537 0.358 0.710- 8 1.23
23 0.409 0.286 0.758- 8 1.24
24 0.493 0.425 0.877- 8 1.19
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.216004040 0.548072520 0.709401840
0.426747540 0.524079270 0.643282520
0.323808450 0.569161870 0.676368570
0.434531930 0.462748960 0.466752440
0.502106950 0.669897920 0.679959080
0.189401400 0.366227520 0.728038260
0.150355240 0.627898360 0.571477210
0.469766520 0.368301810 0.779160840
0.197317260 0.619231820 0.838093850
0.503801710 0.436617910 0.442301180
0.411869320 0.541896960 0.397893030
0.392800440 0.373755680 0.451066330
0.484915330 0.753142200 0.612703140
0.572005800 0.641604200 0.663826530
0.493998740 0.703453770 0.783858920
0.118448100 0.352897770 0.752782110
0.229218430 0.320905130 0.808503600
0.202975610 0.310682010 0.635157290
0.161652670 0.576773830 0.475451580
0.168759200 0.733690890 0.559327020
0.078535130 0.623492030 0.593738670
0.537460260 0.357738170 0.710037150
0.409496270 0.286271630 0.757579180
0.493388470 0.425193840 0.876954790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 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
0.066666667 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 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 39
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 1 16
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 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 -0.00050
ROPT = -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= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 49.0000 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 = 0.64E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 62.50 421.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.523331 0.988952 3.726300 0.273875
Thomas-Fermi vector in A = 1.542560
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 14
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.21600404 0.54807252 0.70940184
0.42674754 0.52407927 0.64328252
0.32380845 0.56916187 0.67636857
0.43453193 0.46274896 0.46675244
0.50210695 0.66989792 0.67995908
0.18940140 0.36622752 0.72803826
0.15035524 0.62789836 0.57147721
0.46976652 0.36830181 0.77916084
0.19731726 0.61923182 0.83809385
0.50380171 0.43661791 0.44230118
0.41186932 0.54189696 0.39789303
0.39280044 0.37375568 0.45106633
0.48491533 0.75314220 0.61270314
0.57200580 0.64160420 0.66382653
0.49399874 0.70345377 0.78385892
0.11844810 0.35289777 0.75278211
0.22921843 0.32090513 0.80850360
0.20297561 0.31068201 0.63515729
0.16165267 0.57677383 0.47545158
0.16875920 0.73369089 0.55932702
0.07853513 0.62349203 0.59373867
0.53746026 0.35773817 0.71003715
0.40949627 0.28627163 0.75757918
0.49338847 0.42519384 0.87695479
position of ions in cartesian coordinates (Angst):
3.24006060 5.48072520 7.09401840
6.40121310 5.24079270 6.43282520
4.85712675 5.69161870 6.76368570
6.51797895 4.62748960 4.66752440
7.53160425 6.69897920 6.79959080
2.84102100 3.66227520 7.28038260
2.25532860 6.27898360 5.71477210
7.04649780 3.68301810 7.79160840
2.95975890 6.19231820 8.38093850
7.55702565 4.36617910 4.42301180
6.17803980 5.41896960 3.97893030
5.89200660 3.73755680 4.51066330
7.27372995 7.53142200 6.12703140
8.58008700 6.41604200 6.63826530
7.40998110 7.03453770 7.83858920
1.77672150 3.52897770 7.52782110
3.43827645 3.20905130 8.08503600
3.04463415 3.10682010 6.35157290
2.42479005 5.76773830 4.75451580
2.53138800 7.33690890 5.59327020
1.17802695 6.23492030 5.93738670
8.06190390 3.57738170 7.10037150
6.14244405 2.86271630 7.57579180
7.40082705 4.25193840 8.76954790
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 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 98 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 126077. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2010. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 73. kBytes
wavefun : 22800. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 49.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1424
Maximum index for augmentation-charges 1444 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2924323E+03 (-0.1260039E+04)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2586.98475359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.20023150
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.00779477
eigenvalues EBANDS = -310.84316563
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.43232721 eV
energy without entropy = 292.44012197 energy(sigma->0) = 292.43492546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.3386845E+03 (-0.3288970E+03)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2586.98475359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.20023150
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.01659893
eigenvalues EBANDS = -649.51884267
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.25215400 eV
energy without entropy = -46.23555507 energy(sigma->0) = -46.24662102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.8453325E+02 (-0.8414954E+02)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2586.98475359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.20023150
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05446318
eigenvalues EBANDS = -734.01422719
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.78540278 eV
energy without entropy = -130.73093959 energy(sigma->0) = -130.76724838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5084767E+01 (-0.5069940E+01)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2586.98475359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.20023150
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05641089
eigenvalues EBANDS = -739.09704682
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.87017010 eV
energy without entropy = -135.81375922 energy(sigma->0) = -135.85136647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1537431E+00 (-0.1536781E+00)
number of electron 48.9999982 magnetization
augmentation part 1.3233351 magnetization
Broyden mixing:
rms(total) = 0.21195E+01 rms(broyden)= 0.21189E+01
rms(prec ) = 0.24876E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2586.98475359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.20023150
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05641809
eigenvalues EBANDS = -739.25078267
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.02391316 eV
energy without entropy = -135.96749507 energy(sigma->0) = -136.00510713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1382198E+02 (-0.3544084E+01)
number of electron 48.9999981 magnetization
augmentation part 1.0078411 magnetization
Broyden mixing:
rms(total) = 0.10429E+01 rms(broyden)= 0.10426E+01
rms(prec ) = 0.11579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
1.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2687.39440081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.44246141
PAW double counting = 2041.52496146 -2010.74421260
entropy T*S EENTRO = -0.05641647
eigenvalues EBANDS = -630.21858997
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.20193243 eV
energy without entropy = -122.14551595 energy(sigma->0) = -122.18312694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1834352E+01 (-0.5583150E+00)
number of electron 48.9999982 magnetization
augmentation part 0.9483664 magnetization
Broyden mixing:
rms(total) = 0.51295E+00 rms(broyden)= 0.51285E+00
rms(prec ) = 0.57051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
1.2570 1.5407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2734.22430979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.68872140
PAW double counting = 3229.36509760 -3198.79421746
entropy T*S EENTRO = -0.05640352
eigenvalues EBANDS = -584.59073320
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.36758042 eV
energy without entropy = -120.31117690 energy(sigma->0) = -120.34877925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.5589429E+00 (-0.6172447E-01)
number of electron 48.9999982 magnetization
augmentation part 0.9594971 magnetization
Broyden mixing:
rms(total) = 0.17232E+00 rms(broyden)= 0.17230E+00
rms(prec ) = 0.21481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
2.2148 1.1514 1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2758.53827223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.44754215
PAW double counting = 3827.81468621 -3797.25900893
entropy T*S EENTRO = -0.05639831
eigenvalues EBANDS = -561.46145101
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.80863757 eV
energy without entropy = -119.75223926 energy(sigma->0) = -119.78983813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) : 0.1540646E+00 (-0.2245066E-01)
number of electron 48.9999982 magnetization
augmentation part 0.9498402 magnetization
Broyden mixing:
rms(total) = 0.55138E-01 rms(broyden)= 0.55104E-01
rms(prec ) = 0.88640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
2.1304 1.4592 0.9895 0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2777.52218881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.60714897
PAW double counting = 4097.66527995 -4067.14065861
entropy T*S EENTRO = -0.05639176
eigenvalues EBANDS = -543.45202725
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.65457297 eV
energy without entropy = -119.59818121 energy(sigma->0) = -119.63577572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1473634E-01 (-0.1735866E-02)
number of electron 48.9999982 magnetization
augmentation part 0.9510071 magnetization
Broyden mixing:
rms(total) = 0.35019E-01 rms(broyden)= 0.35016E-01
rms(prec ) = 0.65098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
2.4374 2.4374 1.0566 1.0566 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2781.42594889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.71434641
PAW double counting = 4075.96378088 -4045.41462095
entropy T*S EENTRO = -0.05639069
eigenvalues EBANDS = -539.66526794
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.63983663 eV
energy without entropy = -119.58344594 energy(sigma->0) = -119.62103973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1163563E-01 (-0.4457359E-02)
number of electron 48.9999982 magnetization
augmentation part 0.9549482 magnetization
Broyden mixing:
rms(total) = 0.31435E-01 rms(broyden)= 0.31422E-01
rms(prec ) = 0.44338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
2.4616 2.4616 1.0850 1.0850 0.9435 0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2791.26881971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.00426387
PAW double counting = 4029.99355229 -3999.40811183
entropy T*S EENTRO = -0.05638895
eigenvalues EBANDS = -530.13696122
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.62820100 eV
energy without entropy = -119.57181205 energy(sigma->0) = -119.60940468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.7740745E-03 (-0.1031992E-02)
number of electron 48.9999982 magnetization
augmentation part 0.9507861 magnetization
Broyden mixing:
rms(total) = 0.12762E-01 rms(broyden)= 0.12754E-01
rms(prec ) = 0.26422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
2.9410 2.4575 1.3620 1.3620 0.9222 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2792.87903368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.04753314
PAW double counting = 4030.44352197 -3999.86578755
entropy T*S EENTRO = -0.05638896
eigenvalues EBANDS = -528.56308455
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.62897507 eV
energy without entropy = -119.57258611 energy(sigma->0) = -119.61017875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5716011E-02 (-0.9557828E-03)
number of electron 48.9999982 magnetization
augmentation part 0.9503301 magnetization
Broyden mixing:
rms(total) = 0.12792E-01 rms(broyden)= 0.12786E-01
rms(prec ) = 0.18877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
3.7029 2.3993 1.7332 1.0451 1.0451 1.1130 1.1130 0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2796.44861817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.11479124
PAW double counting = 4027.79629241 -3997.21157138
entropy T*S EENTRO = -0.05639114
eigenvalues EBANDS = -525.07345859
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.63469108 eV
energy without entropy = -119.57829995 energy(sigma->0) = -119.61589404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3679038E-02 (-0.2665504E-03)
number of electron 48.9999982 magnetization
augmentation part 0.9502827 magnetization
Broyden mixing:
rms(total) = 0.48005E-02 rms(broyden)= 0.47994E-02
rms(prec ) = 0.93871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
4.6563 2.4087 2.1909 1.0987 1.0987 1.1535 1.1535 1.0408 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2798.10867165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.13305107
PAW double counting = 4023.22497352 -3992.63948826
entropy T*S EENTRO = -0.05639220
eigenvalues EBANDS = -523.43610713
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.63837012 eV
energy without entropy = -119.58197792 energy(sigma->0) = -119.61957272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.6071354E-02 (-0.1337806E-03)
number of electron 48.9999982 magnetization
augmentation part 0.9507347 magnetization
Broyden mixing:
rms(total) = 0.46551E-02 rms(broyden)= 0.46526E-02
rms(prec ) = 0.67681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
5.6813 2.7013 2.3570 1.6120 1.0691 1.0691 1.0662 1.0662 1.0210 0.8537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2799.04244579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.12959220
PAW double counting = 4023.09639370 -3992.51158156
entropy T*S EENTRO = -0.05639128
eigenvalues EBANDS = -522.50427328
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.64444147 eV
energy without entropy = -119.58805020 energy(sigma->0) = -119.62564438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3641829E-02 (-0.3412264E-04)
number of electron 48.9999982 magnetization
augmentation part 0.9508160 magnetization
Broyden mixing:
rms(total) = 0.19944E-02 rms(broyden)= 0.19943E-02
rms(prec ) = 0.35186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
6.3043 3.2641 2.4869 1.9293 1.4670 1.1019 1.1019 1.0675 1.0675 0.9586
0.8423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2799.21169839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.12087443
PAW double counting = 4025.23533891 -3994.65067876
entropy T*S EENTRO = -0.05638980
eigenvalues EBANDS = -522.32979425
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.64808330 eV
energy without entropy = -119.59169351 energy(sigma->0) = -119.62928670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.3201699E-02 (-0.5582327E-04)
number of electron 48.9999982 magnetization
augmentation part 0.9504036 magnetization
Broyden mixing:
rms(total) = 0.25848E-02 rms(broyden)= 0.25836E-02
rms(prec ) = 0.31255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0098
6.7492 3.8124 2.3993 2.3993 1.4676 1.1031 1.1031 1.2145 1.0435 1.0435
0.9354 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2799.32058213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.11745606
PAW double counting = 4028.09562955 -3997.51121493
entropy T*S EENTRO = -0.05638750
eigenvalues EBANDS = -522.22045059
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.65128500 eV
energy without entropy = -119.59489750 energy(sigma->0) = -119.63248917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.8295975E-03 (-0.1056291E-04)
number of electron 48.9999982 magnetization
augmentation part 0.9504915 magnetization
Broyden mixing:
rms(total) = 0.75473E-03 rms(broyden)= 0.75445E-03
rms(prec ) = 0.10856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0777
7.3205 4.2764 2.5461 2.5461 1.5972 1.5972 1.1196 1.1196 1.0491 1.0491
0.9725 0.9725 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2799.30385322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.11350849
PAW double counting = 4026.19893126 -3995.61400721
entropy T*S EENTRO = -0.05638663
eigenvalues EBANDS = -522.23457183
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.65211460 eV
energy without entropy = -119.59572797 energy(sigma->0) = -119.63331906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 357
total energy-change (2. order) :-0.3472895E-03 (-0.5357145E-05)
number of electron 48.9999982 magnetization
augmentation part 0.9506338 magnetization
Broyden mixing:
rms(total) = 0.74465E-03 rms(broyden)= 0.74392E-03
rms(prec ) = 0.91021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0922
7.4888 4.8127 2.6214 2.6214 2.0597 1.1161 1.1161 1.3044 1.3044 1.0394
1.0394 0.8485 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2799.32734766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.11420314
PAW double counting = 4025.57180418 -3994.98666389
entropy T*S EENTRO = -0.05638626
eigenvalues EBANDS = -522.21233594
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.65246189 eV
energy without entropy = -119.59607563 energy(sigma->0) = -119.63366647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1028608E-03 (-0.3379298E-06)
number of electron 48.9999982 magnetization
augmentation part 0.9506178 magnetization
Broyden mixing:
rms(total) = 0.53371E-03 rms(broyden)= 0.53369E-03
rms(prec ) = 0.64459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1311
7.8903 5.1771 2.9955 2.4517 2.2825 1.1268 1.1268 1.4468 1.4468 1.0565
1.0565 1.1831 0.9872 0.8533 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2799.33651909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.11451094
PAW double counting = 4025.78612311 -3995.20111963
entropy T*S EENTRO = -0.05638618
eigenvalues EBANDS = -522.20343845
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.65256475 eV
energy without entropy = -119.59617857 energy(sigma->0) = -119.63376936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6381384E-04 (-0.8320139E-06)
number of electron 48.9999982 magnetization
augmentation part 0.9505734 magnetization
Broyden mixing:
rms(total) = 0.13592E-03 rms(broyden)= 0.13554E-03
rms(prec ) = 0.20777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1317
7.9652 5.5165 3.1875 2.1530 2.1530 2.0902 1.1276 1.1276 1.4097 1.4097
1.0579 1.0579 1.1639 0.8450 0.9214 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2799.33330570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.11428982
PAW double counting = 4026.03792608 -3995.45302626
entropy T*S EENTRO = -0.05638616
eigenvalues EBANDS = -522.20639090
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.65262856 eV
energy without entropy = -119.59624241 energy(sigma->0) = -119.63383318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2199206E-04 (-0.1448319E-06)
number of electron 48.9999982 magnetization
augmentation part 0.9505677 magnetization
Broyden mixing:
rms(total) = 0.67685E-04 rms(broyden)= 0.67615E-04
rms(prec ) = 0.11175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1710
8.0578 5.9709 3.5111 2.7352 2.3986 1.8182 1.6830 1.1290 1.1290 1.3383
1.3383 1.0662 1.0662 0.9651 0.9651 0.8512 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2799.34511430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.11461040
PAW double counting = 4026.04238796 -3995.45748088
entropy T*S EENTRO = -0.05638617
eigenvalues EBANDS = -522.19493212
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.65265056 eV
energy without entropy = -119.59626438 energy(sigma->0) = -119.63385517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1266615E-04 (-0.1204117E-06)
number of electron 48.9999982 magnetization
augmentation part 0.9505647 magnetization
Broyden mixing:
rms(total) = 0.80800E-04 rms(broyden)= 0.80792E-04
rms(prec ) = 0.99113E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1725
8.2428 6.0454 3.9843 2.7521 2.3050 1.9095 1.6988 1.5397 1.5397 1.1274
1.1274 1.0556 1.0556 1.0941 0.9511 0.9511 0.8544 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2799.34638976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.11445857
PAW double counting = 4026.02370398 -3995.43883471
entropy T*S EENTRO = -0.05638619
eigenvalues EBANDS = -522.19347965
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.65266322 eV
energy without entropy = -119.59627703 energy(sigma->0) = -119.63386783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2851099E-05 (-0.3240916E-07)
number of electron 48.9999982 magnetization
augmentation part 0.9505647 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1550.50203301
-Hartree energ DENC = -2799.34629894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.11438832
PAW double counting = 4025.97640443 -3995.39152934
entropy T*S EENTRO = -0.05638619
eigenvalues EBANDS = -522.19350889
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.65266607 eV
energy without entropy = -119.59627988 energy(sigma->0) = -119.63387068
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -92.8732 2 -93.2478 3 -80.0007 4 -57.6924 5 -57.6906
6 -57.5049 7 -57.5518 8 -34.6665 9 -39.7003 10 -41.3786
11 -41.4382 12 -41.3934 13 -41.4403 14 -41.3705 15 -41.3066
16 -41.3172 17 -41.2014 18 -41.2821 19 -41.3100 20 -41.2875
21 -41.3489 22 -39.2838 23 -39.3419 24 -39.2275
E-fermi : -4.4068 XC(G=0): -1.9106 alpha+bet : -1.0055
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9529 2.00000
2 -17.0334 2.00000
3 -16.8057 2.00000
4 -16.3409 2.00000
5 -16.2309 2.00000
6 -13.2451 2.00000
7 -11.8242 2.00000
8 -10.2265 2.00000
9 -9.7053 2.00000
10 -9.6213 2.00000
11 -9.4485 2.00000
12 -9.3482 2.00000
13 -9.1737 2.00000
14 -9.1661 2.00000
15 -9.1401 2.00000
16 -9.0016 2.00000
17 -8.5228 2.00000
18 -8.3048 2.00000
19 -8.1767 2.00000
20 -7.3993 2.00000
21 -6.9641 2.00000
22 -6.6369 2.00000
23 -6.4178 2.00000
24 -6.2064 2.00000
25 -4.4033 0.97004
26 -0.3467 -0.00000
27 0.2369 -0.00000
28 0.5846 -0.00000
29 0.8415 -0.00000
30 0.9059 -0.00000
31 0.9899 0.00000
32 1.0286 0.00000
33 1.3285 0.00000
34 1.4999 0.00000
35 1.5954 0.00000
36 1.6096 0.00000
37 1.6357 0.00000
38 1.7674 0.00000
39 1.8555 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.9529 2.00000
2 -17.0334 2.00000
3 -16.8057 2.00000
4 -16.3409 2.00000
5 -16.2310 2.00000
6 -13.2451 2.00000
7 -11.8244 2.00000
8 -10.2263 2.00000
9 -9.7053 2.00000
10 -9.6212 2.00000
11 -9.4481 2.00000
12 -9.3482 2.00000
13 -9.1733 2.00000
14 -9.1659 2.00000
15 -9.1400 2.00000
16 -9.0013 2.00000
17 -8.5228 2.00000
18 -8.3049 2.00000
19 -8.1767 2.00000
20 -7.3989 2.00000
21 -6.9650 2.00000
22 -6.6377 2.00000
23 -6.4178 2.00000
24 -6.2066 2.00000
25 -4.4087 1.01568
26 -0.0868 -0.00000
27 0.1189 -0.00000
28 0.4350 -0.00000
29 0.7309 -0.00000
30 0.8135 -0.00000
31 0.8593 -0.00000
32 1.1384 0.00000
33 1.2560 0.00000
34 1.3608 0.00000
35 1.5418 0.00000
36 1.5805 0.00000
37 1.7070 0.00000
38 1.8152 0.00000
39 1.9277 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.9529 2.00000
2 -17.0334 2.00000
3 -16.8057 2.00000
4 -16.3409 2.00000
5 -16.2309 2.00000
6 -13.2451 2.00000
7 -11.8244 2.00000
8 -10.2264 2.00000
9 -9.7052 2.00000
10 -9.6213 2.00000
11 -9.4484 2.00000
12 -9.3480 2.00000
13 -9.1737 2.00000
14 -9.1659 2.00000
15 -9.1400 2.00000
16 -9.0016 2.00000
17 -8.5223 2.00000
18 -8.3046 2.00000
19 -8.1766 2.00000
20 -7.3986 2.00000
21 -6.9647 2.00000
22 -6.6370 2.00000
23 -6.4186 2.00000
24 -6.2084 2.00000
25 -4.4051 0.98509
26 -0.1491 -0.00000
27 0.2228 -0.00000
28 0.4340 -0.00000
29 0.7561 -0.00000
30 0.8225 -0.00000
31 0.8969 -0.00000
32 1.0908 0.00000
33 1.1267 0.00000
34 1.3607 0.00000
35 1.5061 0.00000
36 1.5298 0.00000
37 1.7275 0.00000
38 1.7808 0.00000
39 1.9642 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.9528 2.00000
2 -17.0333 2.00000
3 -16.8056 2.00000
4 -16.3409 2.00000
5 -16.2309 2.00000
6 -13.2450 2.00000
7 -11.8246 2.00000
8 -10.2263 2.00000
9 -9.7050 2.00000
10 -9.6212 2.00000
11 -9.4478 2.00000
12 -9.3479 2.00000
13 -9.1732 2.00000
14 -9.1657 2.00000
15 -9.1397 2.00000
16 -9.0011 2.00000
17 -8.5221 2.00000
18 -8.3044 2.00000
19 -8.1763 2.00000
20 -7.3981 2.00000
21 -6.9654 2.00000
22 -6.6377 2.00000
23 -6.4184 2.00000
24 -6.2084 2.00000
25 -4.4103 1.02919
26 0.1105 -0.00000
27 0.2838 -0.00000
28 0.4058 -0.00000
29 0.5680 -0.00000
30 0.7264 -0.00000
31 0.8629 -0.00000
32 0.9776 0.00000
33 1.1187 0.00000
34 1.2183 0.00000
35 1.3001 0.00000
36 1.3715 0.00000
37 1.4064 0.00000
38 1.6403 0.00000
39 2.0641 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.545 27.275 0.002 -0.002 0.013 0.004 -0.005 0.024
27.275 38.068 0.003 -0.003 0.018 0.005 -0.006 0.034
0.002 0.003 4.343 0.000 0.001 8.102 0.000 0.001
-0.002 -0.003 0.000 4.344 -0.001 0.000 8.103 -0.002
0.013 0.018 0.001 -0.001 4.349 0.001 -0.002 8.112
0.004 0.005 8.102 0.000 0.001 15.123 0.001 0.002
-0.005 -0.006 0.000 8.103 -0.002 0.001 15.125 -0.004
0.024 0.034 0.001 -0.002 8.112 0.002 -0.004 15.141
total augmentation occupancy for first ion, spin component: 1
8.624 -3.963 0.076 -0.472 1.329 -0.027 0.209 -0.564
-3.963 1.948 -0.069 0.349 -1.032 0.020 -0.145 0.397
0.076 -0.069 4.063 -0.155 0.146 -1.053 0.065 -0.081
-0.472 0.349 -0.155 3.910 -0.131 0.066 -1.000 0.088
1.329 -1.032 0.146 -0.131 4.856 -0.081 0.088 -1.555
-0.027 0.020 -1.053 0.066 -0.081 0.286 -0.027 0.036
0.209 -0.145 0.065 -1.000 0.088 -0.027 0.265 -0.040
-0.564 0.397 -0.081 0.088 -1.555 0.036 -0.040 0.513
------------------------ aborting loop because EDIFF is reached ----------------------------------------