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 2025.05.10 23:57:39
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 = 318.614
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real-space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore, set LREAL=.FALSE. in the INCAR file. |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 9.07, 18.13] = [ 23.01, 92.04] Ry
Optimized for a Real-space Cutoff 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.065 53.033 0.38E-03 0.70E-03 0.20E-06
0 8 9.065 34.740 0.38E-03 0.69E-03 0.20E-06
1 7 9.065 30.949 0.34E-03 0.21E-03 0.23E-06
1 7 9.065 19.518 0.31E-03 0.17E-03 0.22E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 8.89, 18.13] = [ 22.15, 92.03] Ry
Optimized for a Real-space Cutoff 1.59 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.893 19.460 0.14E-03 0.26E-03 0.66E-06
0 9 8.893 12.209 0.12E-03 0.25E-03 0.64E-06
1 8 8.893 4.559 0.37E-03 0.86E-03 0.67E-06
PAW_PBE B 06Sep2000 :
energy of atom 1 EATOM= -71.1703
kinetic energy error for atom= 0.0071 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0325 (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 0.613 0.452 0.429- 2 1.15 5 1.19 3 1.19
2 0.504 0.302 0.439- 1 1.15
3 0.756 0.469 0.592- 1 1.19
4 0.380 0.724 0.420-
5 0.746 0.468 0.248- 1 1.19
LATTYP: Found a simple orthorhombic cell.
ALAT = 4.2393100000
B/A-ratio = 1.3992937530
C/A-ratio = 1.5851636233
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -4.2393100000)
A2 = ( 0.0000000000, 5.9320400000, 0.0000000000)
A3 = ( 6.7200000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 168.9929
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
position of ions in fractional coordinates (direct lattice)
0.612798120 0.452322200 0.429346390
0.503959280 0.302106630 0.439483890
0.755671410 0.469079070 0.591882870
0.379569220 0.723997880 0.420422260
0.746144020 0.468305380 0.247553570
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.074404762 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.056192024 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.078629148 0.000000000 0.000000000 0.333333333
Length of vectors
0.074404762 0.056192024 0.078629148
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 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 0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.074405 0.000000 0.000000 1.000000
0.000000 0.056192 0.000000 2.000000
0.074405 0.056192 0.000000 2.000000
0.000000 0.000000 0.078629 2.000000
0.074405 0.000000 0.078629 2.000000
0.000000 0.056192 0.078629 2.000000
0.000000 -0.056192 0.078629 2.000000
0.074405 0.056192 0.078629 2.000000
0.074405 -0.056192 0.078629 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 9
number of dos NEDOS = 301 number of ions NIONS = 5
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 16800
max r-space proj IRMAX = 1734 max aug-charges IRDMAX= 1750
dimension x,y,z NGX = 30 NGY = 28 NGZ = 20
dimension x,y,z NGXF= 60 NGYF= 56 NGZF= 40
support grid NGXF= 60 NGYF= 56 NGZF= 40
ions per type = 1 4
NGX,Y,Z is equivalent to a cutoff of 7.42, 7.85, 7.84 a.u.
NGXF,Y,Z is equivalent to a cutoff of 14.84, 15.69, 15.69 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 = 318.6 eV 23.42 Ry 4.84 a.u. 9.78 8.63 6.17*2*pi/ulx,y,z
ENINI = 318.6 initial cutoff
ENAUG = 535.5 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
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= -0.103E-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 = 10.81 1.00
Ionic Valenz
ZVAL = 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 7.0000 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 = 0.28E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 33.80 228.08
Fermi-wavevector in a.u.,A,eV,Ry = 0.566437 1.070410 4.365436 0.320850
Thomas-Fermi vector in A = 1.604832
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 5
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 : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.07440476 0.00000000 0.00000000 0.056
0.00000000 0.05619202 0.00000000 0.111
0.07440476 0.05619202 0.00000000 0.111
0.00000000 0.00000000 0.07862915 0.111
0.07440476 0.00000000 0.07862915 0.111
0.00000000 0.05619202 0.07862915 0.111
0.00000000 -0.05619202 0.07862915 0.111
0.07440476 0.05619202 0.07862915 0.111
0.07440476 -0.05619202 0.07862915 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.50000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.61279812 0.45232220 0.42934639
0.50395928 0.30210663 0.43948389
0.75567141 0.46907907 0.59188287
0.37956922 0.72399788 0.42042226
0.74614402 0.46830538 0.24755357
position of ions in cartesian coordinates (Angst):
4.11800337 2.68319338 1.82013244
3.38660636 1.79210861 1.86310845
5.07811188 2.78259581 2.50917497
2.55070516 4.29478438 1.78230029
5.01408781 2.77800625 1.04945632
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2187
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 2196
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 2191
k-point 4 : 0.5000 0.3333 0.0000 plane waves: 2172
k-point 5 : 0.0000 0.0000 0.3333 plane waves: 2168
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 2202
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 2184
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 2184
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 2188
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 2188
maximum and minimum number of plane-waves per node : 2202 2168
maximum number of plane-waves: 2202
maximum index in each direction:
IXMAX= 9 IYMAX= 8 IZMAX= 6
IXMIN= -10 IYMIN= -8 IZMIN= -6
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 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 28 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 36540. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 521. kBytes
fftplans : 1650. kBytes
grid : 3283. kBytes
one-center: 15. kBytes
wavefun : 1071. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 17 NGZ = 13
(NGX = 60 NGY = 56 NGZ = 40)
gives a total of 4199 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 7.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1649
Maximum index for augmentation-charges 498 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.321
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6875885E+01 (-0.1805751E+03)
number of electron 7.0000000 magnetization
augmentation part 7.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -78.81162517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.83461730
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.00554497
eigenvalues EBANDS = -56.60366574
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.87588522 eV
energy without entropy = 6.88143019 energy(sigma->0) = 6.87773354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.2308889E+02 (-0.2294667E+02)
number of electron 7.0000000 magnetization
augmentation part 7.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -78.81162517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.83461730
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03533951
eigenvalues EBANDS = -79.66276360
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.21300718 eV
energy without entropy = -16.17766767 energy(sigma->0) = -16.20122734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1439187E+01 (-0.1424592E+01)
number of electron 7.0000000 magnetization
augmentation part 7.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -78.81162517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.83461730
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03818943
eigenvalues EBANDS = -81.09910082
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.65219432 eV
energy without entropy = -17.61400489 energy(sigma->0) = -17.63946451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1329009E-01 (-0.1328652E-01)
number of electron 7.0000000 magnetization
augmentation part 7.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -78.81162517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.83461730
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03804915
eigenvalues EBANDS = -81.11253119
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.66548441 eV
energy without entropy = -17.62743526 energy(sigma->0) = -17.65280136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.9436959E-06 (-0.9434932E-06)
number of electron 7.0000003 magnetization
augmentation part 0.0751493 magnetization
Broyden mixing:
rms(total) = 0.79866E+00 rms(broyden)= 0.79827E+00
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -78.81162517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.83461730
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03804912
eigenvalues EBANDS = -81.11253217
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.66548535 eV
energy without entropy = -17.62743623 energy(sigma->0) = -17.65280231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) : 0.2259145E+01 (-0.6753950E+00)
number of electron 7.0000002 magnetization
augmentation part 0.0546671 magnetization
Broyden mixing:
rms(total) = 0.40164E+00 rms(broyden)= 0.40135E+00
rms(prec ) = 0.70299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -89.13876480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.55806939
PAW double counting = 126.87499667 -126.14470244
entropy T*S EENTRO = -0.00435144
eigenvalues EBANDS = -69.19388229
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.40633992 eV
energy without entropy = -15.40198848 energy(sigma->0) = -15.40488944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.7971516E-01 (-0.2694348E+00)
number of electron 7.0000003 magnetization
augmentation part 0.0634624 magnetization
Broyden mixing:
rms(total) = 0.35611E+00 rms(broyden)= 0.35590E+00
rms(prec ) = 0.68791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.1106 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -90.25188096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.81769285
PAW double counting = 160.99106187 -160.26739129
entropy T*S EENTRO = -0.03435057
eigenvalues EBANDS = -68.22405165
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.32662476 eV
energy without entropy = -15.29227419 energy(sigma->0) = -15.31517457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) : 0.8282870E-01 (-0.2457874E+00)
number of electron 7.0000002 magnetization
augmentation part 0.0477571 magnetization
Broyden mixing:
rms(total) = 0.32846E+00 rms(broyden)= 0.32807E+00
rms(prec ) = 0.74782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
2.1924 1.1135 0.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -96.65224443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.42804976
PAW double counting = 241.41002871 -240.72049635
entropy T*S EENTRO = -0.01280750
eigenvalues EBANDS = -62.33862125
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.24379606 eV
energy without entropy = -15.23098856 energy(sigma->0) = -15.23952690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2256489E+00 (-0.1347421E+00)
number of electron 7.0000002 magnetization
augmentation part 0.0518297 magnetization
Broyden mixing:
rms(total) = 0.58883E-01 rms(broyden)= 0.58630E-01
rms(prec ) = 0.13162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
2.0437 1.2009 0.8065 0.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -96.51823299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.51434650
PAW double counting = 253.04379470 -252.34969315
entropy T*S EENTRO = -0.03966271
eigenvalues EBANDS = -62.31099446
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.01814712 eV
energy without entropy = -14.97848440 energy(sigma->0) = -15.00492621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9005130E-02 (-0.5495420E-02)
number of electron 7.0000003 magnetization
augmentation part 0.0558065 magnetization
Broyden mixing:
rms(total) = 0.88824E-01 rms(broyden)= 0.88626E-01
rms(prec ) = 0.19369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
2.2881 2.2881 0.3820 0.8863 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -96.05220823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.46116582
PAW double counting = 248.61326063 -247.91294974
entropy T*S EENTRO = -0.04867272
eigenvalues EBANDS = -62.73004299
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.02715225 eV
energy without entropy = -14.97847952 energy(sigma->0) = -15.01092801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2107905E-02 (-0.3205032E-02)
number of electron 7.0000002 magnetization
augmentation part 0.0522689 magnetization
Broyden mixing:
rms(total) = 0.52714E-01 rms(broyden)= 0.52599E-01
rms(prec ) = 0.12035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.5004 1.8409 1.3396 0.9208 0.3849 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -96.67888732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.51091723
PAW double counting = 254.62977542 -253.92818493
entropy T*S EENTRO = -0.03965117
eigenvalues EBANDS = -62.16130856
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.02504434 eV
energy without entropy = -14.98539317 energy(sigma->0) = -15.01182729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2129017E-02 (-0.2882050E-03)
number of electron 7.0000002 magnetization
augmentation part 0.0532354 magnetization
Broyden mixing:
rms(total) = 0.10497E-01 rms(broyden)= 0.10470E-01
rms(prec ) = 0.24492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
2.5849 2.1735 2.1735 1.0857 0.3845 0.7796 0.7389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -96.76473292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.52312917
PAW double counting = 255.39545208 -254.69435208
entropy T*S EENTRO = -0.04512951
eigenvalues EBANDS = -62.07957706
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.02291533 eV
energy without entropy = -14.97778582 energy(sigma->0) = -15.00787216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8855270E-03 (-0.1465106E-03)
number of electron 7.0000002 magnetization
augmentation part 0.0539408 magnetization
Broyden mixing:
rms(total) = 0.18775E-01 rms(broyden)= 0.18741E-01
rms(prec ) = 0.41989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
3.3090 2.5050 1.7192 1.3880 0.3843 0.9828 0.7754 0.7754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -96.79794409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.52468862
PAW double counting = 253.14735504 -252.44593238
entropy T*S EENTRO = -0.04732967
eigenvalues EBANDS = -62.04693335
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.02380085 eV
energy without entropy = -14.97647118 energy(sigma->0) = -15.00802430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1399904E-03 (-0.5736290E-04)
number of electron 7.0000002 magnetization
augmentation part 0.0534449 magnetization
Broyden mixing:
rms(total) = 0.14739E-02 rms(broyden)= 0.14067E-02
rms(prec ) = 0.30639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6271
4.0818 2.3728 2.3728 1.4441 1.4441 0.3843 0.9979 0.7729 0.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -96.84242211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.52612605
PAW double counting = 252.51548528 -251.81405405
entropy T*S EENTRO = -0.04586452
eigenvalues EBANDS = -62.00522650
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.02366086 eV
energy without entropy = -14.97779635 energy(sigma->0) = -15.00837269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1518676E-04 (-0.2158020E-05)
number of electron 7.0000002 magnetization
augmentation part 0.0534166 magnetization
Broyden mixing:
rms(total) = 0.17008E-02 rms(broyden)= 0.16972E-02
rms(prec ) = 0.38046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
4.4459 2.7066 2.2207 1.9253 0.3843 1.1556 1.1556 0.9875 0.7810 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -96.85808991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.52727179
PAW double counting = 252.64287964 -251.94163305
entropy T*S EENTRO = -0.04581733
eigenvalues EBANDS = -61.99058217
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.02367605 eV
energy without entropy = -14.97785872 energy(sigma->0) = -15.00840360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.1973121E-05 (-0.2893419E-06)
number of electron 7.0000002 magnetization
augmentation part 0.0534166 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 4.30216246
-Hartree energ DENC = -96.85625133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.52698031
PAW double counting = 252.71423754 -252.01300674
entropy T*S EENTRO = -0.04590651
eigenvalues EBANDS = -61.99202234
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.02367408 eV
energy without entropy = -14.97776757 energy(sigma->0) = -15.00837191
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -36.6359 2 -40.4198 3 -41.1948 4 -40.7446 5 -41.2558
E-fermi : -5.8869 XC(G=0): -3.5074 alpha+bet : -1.3103
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -12.9946 2.00000
2 -8.8113 2.00000
3 -6.0039 1.82636
4 -5.8582 0.76046
5 -2.0763 -0.00000
6 0.2848 0.00000
7 1.6809 0.00000
8 2.9148 0.00000
9 3.3359 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -12.9911 2.00000
2 -8.8278 2.00000
3 -6.0092 1.85028
4 -5.8564 0.74522
5 -1.9528 -0.00000
6 0.1945 0.00000
7 1.4374 0.00000
8 3.0706 0.00000
9 3.1580 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -12.9890 2.00000
2 -8.7991 2.00000
3 -6.1024 2.06286
4 -5.8618 0.78960
5 -1.9436 -0.00000
6 0.4182 0.00000
7 1.3450 0.00000
8 2.9798 0.00000
9 3.2060 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -12.9858 2.00000
2 -8.8126 2.00000
3 -6.1012 2.06208
4 -5.8588 0.76515
5 -1.9573 -0.00000
6 0.7181 0.00000
7 1.3981 0.00000
8 2.2183 0.00000
9 3.2541 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -12.8532 2.00000
2 -8.7394 2.00000
3 -6.5512 2.00003
4 -5.8390 0.60752
5 -1.8402 -0.00000
6 0.9880 0.00000
7 1.8986 0.00000
8 2.5646 0.00000
9 3.0693 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -12.8521 2.00000
2 -8.7530 2.00000
3 -6.5472 2.00003
4 -5.8436 0.64324
5 -1.7682 -0.00000
6 0.7989 0.00000
7 1.6294 0.00000
8 2.7828 0.00000
9 3.5186 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -12.8496 2.00000
2 -8.7290 2.00000
3 -6.5442 2.00003
4 -5.9318 1.36959
5 -1.7432 -0.00000
6 1.1565 0.00000
7 1.8763 0.00000
8 2.2804 0.00000
9 3.1878 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -12.8496 2.00000
2 -8.7289 2.00000
3 -6.5446 2.00003
4 -5.9313 1.36604
5 -1.7419 -0.00000
6 1.1542 0.00000
7 1.9034 0.00000
8 2.2489 0.00000
9 3.1798 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -12.8471 2.00000
2 -8.7404 2.00000
3 -6.5400 2.00004
4 -5.9322 1.37274
5 -1.7476 -0.00000
6 1.1438 0.00000
7 1.8368 0.00000
8 2.4726 0.00000
9 3.1420 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -12.8473 2.00000
2 -8.7401 2.00000
3 -6.5405 2.00004
4 -5.9318 1.36981
5 -1.7475 -0.00000
6 1.1605 0.00000
7 1.8621 0.00000
8 2.4072 0.00000
9 3.1277 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
6.855 10.469 0.012 0.000 0.001 0.020 0.000 0.001
10.469 15.985 0.018 0.000 0.002 0.030 0.000 0.002
0.012 0.018 -2.384 -0.001 0.002 -4.105 -0.001 0.002
0.000 0.000 -0.001 -2.379 0.000 -0.001 -4.098 0.001
0.001 0.002 0.002 0.000 -2.383 0.002 0.001 -4.106
0.020 0.030 -4.105 -0.001 0.002 -6.873 -0.002 0.001
0.000 0.000 -0.001 -4.098 0.001 -0.002 -6.862 0.001
0.001 0.002 0.002 0.001 -4.106 0.001 0.001 -6.878
total augmentation occupancy for first ion, spin component: 1
3.258 -0.737 -0.681 -0.024 0.650 0.201 0.009 -0.236
-0.737 0.169 0.126 0.009 -0.222 -0.038 -0.003 0.072
-0.681 0.126 1.609 -0.142 1.341 -0.380 0.033 -0.332
-0.024 0.009 -0.142 2.384 -0.033 0.033 -0.493 0.015
0.650 -0.222 1.341 -0.033 3.421 -0.333 0.015 -0.882
0.201 -0.038 -0.380 0.033 -0.333 0.091 -0.008 0.082
0.009 -0.003 0.033 -0.493 0.015 -0.008 0.102 -0.005
-0.236 0.072 -0.332 0.015 -0.882 0.082 -0.005 0.229
------------------------ aborting loop because EDIFF is reached ----------------------------------------