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 0.599 0.461 0.429- 2 1.16 3 1.21 5 1.21
2 0.497 0.303 0.439- 1 1.16
3 0.752 0.471 0.579- 1 1.21
4 0.407 0.711 0.422-
5 0.743 0.470 0.259- 1 1.21
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)
0.598932580 0.460505130 0.429312130
0.497323100 0.302989650 0.439140910
0.751726350 0.471154750 0.579159160
0.407119970 0.710718820 0.422127040
0.743040040 0.470442800 0.258949760
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)
0.59893258 0.46050513 0.42931213
0.49732310 0.30298965 0.43914091
0.75172635 0.47115475 0.57915916
0.40711997 0.71071882 0.42212704
0.74304004 0.47044280 0.25894976
position of ions in cartesian coordinates (Angst):
4.02482694 2.73173485 1.81998721
3.34201123 1.79734672 1.86165445
5.05160107 2.79490882 2.45523522
2.73584620 4.21601247 1.78952738
4.99322907 2.79068551 1.09776831
--------------------------------------------------------------------------------------------------------
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 36538. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 519. 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 1642
Maximum index for augmentation-charges 513 (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) : 0.6327954E+01 (-0.1810078E+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 = 6.55110118
-Hartree energ DENC = -81.24346369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.90921067
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.00459203
eigenvalues EBANDS = -57.04424341
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.32795406 eV
energy without entropy = 6.33254609 energy(sigma->0) = 6.32948474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2224438E+02 (-0.2222945E+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 = 6.55110118
-Hartree energ DENC = -81.24346369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.90921067
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = 0.00044201
eigenvalues EBANDS = -79.29365743
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.91642592 eV
energy without entropy = -15.91686792 energy(sigma->0) = -15.91657325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1482669E+01 (-0.1397633E+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 = 6.55110118
-Hartree energ DENC = -81.24346369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.90921067
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.04351923
eigenvalues EBANDS = -80.73236475
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.39909449 eV
energy without entropy = -17.35557525 energy(sigma->0) = -17.38458808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.1508248E-01 (-0.1507516E-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 = 6.55110118
-Hartree energ DENC = -81.24346369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.90921067
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.04322198
eigenvalues EBANDS = -80.74774449
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.41417696 eV
energy without entropy = -17.37095498 energy(sigma->0) = -17.39976964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1790324E-05 (-0.1790376E-05)
number of electron 7.0000000 magnetization
augmentation part 0.0758909 magnetization
Broyden mixing:
rms(total) = 0.76943E+00 rms(broyden)= 0.76904E+00
rms(prec ) = 0.14482E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 6.55110118
-Hartree energ DENC = -81.24346369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.90921067
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.04322196
eigenvalues EBANDS = -80.74774630
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.41417875 eV
energy without entropy = -17.37095680 energy(sigma->0) = -17.39977144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1209005E+01 (-0.1443200E+01)
number of electron 7.0000001 magnetization
augmentation part 0.0552022 magnetization
Broyden mixing:
rms(total) = 0.45424E+00 rms(broyden)= 0.45383E+00
rms(prec ) = 0.85827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7796
0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 6.55110118
-Hartree energ DENC = -91.23121307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.60370823
PAW double counting = 124.45630722 -123.72210508
entropy T*S EENTRO = -0.02738208
eigenvalues EBANDS = -70.17572307
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.20517416 eV
energy without entropy = -16.17779208 energy(sigma->0) = -16.19604680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.5763566E+00 (-0.1146240E+00)
number of electron 7.0000000 magnetization
augmentation part 0.0560036 magnetization
Broyden mixing:
rms(total) = 0.22268E+00 rms(broyden)= 0.22264E+00
rms(prec ) = 0.36370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
0.7010 1.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 6.55110118
-Hartree energ DENC = -92.09332315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.81437382
PAW double counting = 152.26779057 -151.53787380
entropy T*S EENTRO = -0.00570598
eigenvalues EBANDS = -68.96531268
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.62881751 eV
energy without entropy = -15.62311154 energy(sigma->0) = -15.62691552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) : 0.1546800E+00 (-0.6032442E-01)
number of electron 7.0000000 magnetization
augmentation part 0.0532038 magnetization
Broyden mixing:
rms(total) = 0.48246E-01 rms(broyden)= 0.48140E-01
rms(prec ) = 0.85948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
0.7250 1.0637 2.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 6.55110118
-Hartree energ DENC = -96.74514475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.33699263
PAW double counting = 230.01612994 -229.30930326
entropy T*S EENTRO = -0.01039011
eigenvalues EBANDS = -64.65365564
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47413749 eV
energy without entropy = -15.46374738 energy(sigma->0) = -15.47067412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1445083E-02 (-0.1380052E-02)
number of electron 7.0000000 magnetization
augmentation part 0.0530742 magnetization
Broyden mixing:
rms(total) = 0.26154E-01 rms(broyden)= 0.26140E-01
rms(prec ) = 0.52441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
0.7119 0.9684 2.2035 2.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 6.55110118
-Hartree energ DENC = -97.43152286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.41059450
PAW double counting = 241.60893174 -240.90042594
entropy T*S EENTRO = -0.00897055
eigenvalues EBANDS = -64.04253300
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47269240 eV
energy without entropy = -15.46372185 energy(sigma->0) = -15.46970222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1748941E-02 (-0.4058784E-03)
number of electron 7.0000000 magnetization
augmentation part 0.0529586 magnetization
Broyden mixing:
rms(total) = 0.75724E-02 rms(broyden)= 0.75666E-02
rms(prec ) = 0.21351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.2709 2.2709 0.7113 1.0534 1.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 6.55110118
-Hartree energ DENC = -97.92863131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.46005007
PAW double counting = 247.09225951 -246.37902275
entropy T*S EENTRO = -0.00723236
eigenvalues EBANDS = -63.60309821
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47444134 eV
energy without entropy = -15.46720899 energy(sigma->0) = -15.47203056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1076145E-02 (-0.9365797E-04)
number of electron 7.0000000 magnetization
augmentation part 0.0529196 magnetization
Broyden mixing:
rms(total) = 0.36693E-02 rms(broyden)= 0.36676E-02
rms(prec ) = 0.10816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
3.1128 2.2956 1.8113 0.7109 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 6.55110118
-Hartree energ DENC = -98.04819615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.46627935
PAW double counting = 245.59314229 -244.87998771
entropy T*S EENTRO = -0.00863638
eigenvalues EBANDS = -63.48935261
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47551749 eV
energy without entropy = -15.46688111 energy(sigma->0) = -15.47263870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7026726E-03 (-0.3494257E-04)
number of electron 7.0000000 magnetization
augmentation part 0.0529105 magnetization
Broyden mixing:
rms(total) = 0.18789E-02 rms(broyden)= 0.18781E-02
rms(prec ) = 0.40880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7822
3.5413 2.4254 1.8957 1.8957 0.7112 1.0032 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 6.55110118
-Hartree energ DENC = -98.15486148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.47131253
PAW double counting = 244.07066767 -243.35730762
entropy T*S EENTRO = -0.00883318
eigenvalues EBANDS = -63.38843178
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47622016 eV
energy without entropy = -15.46738699 energy(sigma->0) = -15.47327577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1723543E-03 (-0.8548747E-05)
number of electron 7.0000000 magnetization
augmentation part 0.0528957 magnetization
Broyden mixing:
rms(total) = 0.11074E-02 rms(broyden)= 0.11069E-02
rms(prec ) = 0.21239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
4.2099 2.5262 2.1782 0.7113 1.4111 1.4111 0.9748 1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 6.55110118
-Hartree energ DENC = -98.17348235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.47197586
PAW double counting = 243.79452513 -243.08107574
entropy T*S EENTRO = -0.00827041
eigenvalues EBANDS = -63.37129871
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47639252 eV
energy without entropy = -15.46812211 energy(sigma->0) = -15.47363572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.3377866E-05 (-0.1841069E-05)
number of electron 7.0000000 magnetization
augmentation part 0.0528957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 6.55110118
-Hartree energ DENC = -98.17970526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.47207616
PAW double counting = 243.79173917 -243.07841735
entropy T*S EENTRO = -0.00861290
eigenvalues EBANDS = -63.36470942
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47639590 eV
energy without entropy = -15.46778299 energy(sigma->0) = -15.47352493
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -36.7544 2 -40.2534 3 -42.0871 4 -39.9270 5 -42.1462
E-fermi : -5.9496 XC(G=0): -3.4745 alpha+bet : -1.3103
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -13.5413 2.00000
2 -8.9056 2.00000
3 -6.0983 1.94813
4 -5.7490 -0.05091
5 -1.4123 -0.00000
6 0.3628 0.00000
7 1.6943 0.00000
8 2.7886 0.00000
9 3.2921 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -13.5386 2.00000
2 -8.9207 2.00000
3 -6.1021 1.95959
4 -5.7484 -0.05145
5 -1.1351 -0.00000
6 0.0646 0.00000
7 1.4792 0.00000
8 2.8840 0.00000
9 3.0373 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -13.5368 2.00000
2 -8.8908 2.00000
3 -6.2038 2.07030
4 -5.7483 -0.05155
5 -1.1402 -0.00000
6 0.3817 0.00000
7 1.2546 0.00000
8 2.9069 0.00000
9 3.2347 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -13.5341 2.00000
2 -8.9029 2.00000
3 -6.2028 2.07042
4 -5.7462 -0.05362
5 -1.1278 -0.00000
6 0.5972 0.00000
7 1.4446 0.00000
8 2.1346 0.00000
9 3.1260 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -13.4168 2.00000
2 -8.8352 2.00000
3 -6.4535 2.00212
4 -5.9544 1.04071
5 -1.0378 -0.00000
6 1.0524 0.00000
7 1.7425 0.00000
8 2.5344 0.00000
9 3.0326 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -13.4163 2.00000
2 -8.8472 2.00000
3 -6.4493 2.00233
4 -5.9585 1.07501
5 -0.8908 -0.00000
6 0.6930 0.00000
7 1.6670 0.00000
8 2.6861 0.00000
9 3.4707 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -13.4143 2.00000
2 -8.8224 2.00000
3 -6.4466 2.00248
4 -6.0483 1.73308
5 -0.8574 -0.00000
6 1.1529 0.00000
7 1.7454 0.00000
8 2.1520 0.00000
9 3.1588 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -13.4143 2.00000
2 -8.8223 2.00000
3 -6.4473 2.00244
4 -6.0475 1.72837
5 -0.8561 -0.00000
6 1.1460 0.00000
7 1.7803 0.00000
8 2.1237 0.00000
9 3.1441 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -13.4122 2.00000
2 -8.8330 2.00000
3 -6.4420 2.00274
4 -6.0490 1.73714
5 -0.8486 -0.00000
6 1.0311 0.00000
7 1.8057 0.00000
8 2.5836 0.00000
9 2.9223 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -13.4123 2.00000
2 -8.8327 2.00000
3 -6.4427 2.00270
4 -6.0482 1.73266
5 -0.8504 -0.00000
6 1.0496 0.00000
7 1.8284 0.00000
8 2.5133 0.00000
9 2.9279 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
6.859 10.476 0.009 0.000 0.008 0.015 0.000 0.012
10.476 15.995 0.014 0.000 0.012 0.023 0.000 0.018
0.009 0.014 -2.385 -0.001 0.001 -4.108 -0.001 0.001
0.000 0.000 -0.001 -2.386 0.000 -0.001 -4.111 0.001
0.008 0.012 0.001 0.000 -2.387 0.001 0.001 -4.113
0.015 0.023 -4.108 -0.001 0.001 -6.881 -0.002 -0.001
0.000 0.000 -0.001 -4.111 0.001 -0.002 -6.886 0.001
0.012 0.018 0.001 0.001 -4.113 -0.001 0.001 -6.892
total augmentation occupancy for first ion, spin component: 1
3.192 -0.730 -0.706 -0.027 0.651 0.208 0.010 -0.248
-0.730 0.171 0.145 0.010 -0.257 -0.042 -0.003 0.084
-0.706 0.145 2.058 -0.143 1.021 -0.464 0.032 -0.262
-0.027 0.010 -0.143 1.804 -0.051 0.033 -0.371 0.019
0.651 -0.257 1.021 -0.051 3.494 -0.261 0.019 -0.916
0.208 -0.042 -0.464 0.033 -0.261 0.106 -0.007 0.065
0.010 -0.003 0.032 -0.371 0.019 -0.007 0.076 -0.006
-0.248 0.084 -0.262 0.019 -0.916 0.065 -0.006 0.242
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.35352 1.35352 1.35352
Ewald 4.62475 -16.10678 18.03310 12.19528 -1.38226 -1.41214
Hartree 18.35346 25.19059 54.64091 1.19513 -0.58496 -0.16049
E(xc) -19.92729 -20.09582 -20.06272 -0.03064 -0.00765 -0.00128
Local -57.07735 -49.23470 -112.37223 -11.46912 2.25219 1.13220
n-local -10.17237 -9.91420 -10.25020 -0.43899 0.12973 -0.04769
augment 0.55203 0.56705 0.57080 -0.02687 0.00333 0.00013
Kinetic 60.98285 65.49436 67.38657 2.09108 -0.57897 0.39511
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3104149 -2.7459914 -0.7002568 3.5158860 -0.1685982 -0.0941670
in kB -12.4236984 -26.0340199 -6.6389496 33.3331876 -1.5984351 -0.8927728
external PRESSURE = -15.0322226 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.194E+02 -.189E+02 -.960E+00 -.226E+02 0.151E+02 0.909E+00 0.621E+00 0.551E+01 0.323E-01 -.528E-02 -.725E-03 -.196E-03
0.203E+02 0.255E+02 -.986E+00 -.236E+02 -.296E+02 0.127E+01 0.258E+01 0.350E+01 -.139E+00 -.809E-03 -.219E-03 0.156E-04
-.257E+02 -.193E+01 -.181E+02 0.293E+02 0.228E+01 0.212E+02 -.295E+01 -.114E+00 -.190E+01 0.319E-03 -.367E-03 0.517E-03
0.117E+02 -.114E+02 0.112E+00 -.104E+02 0.102E+02 -.147E+00 0.586E+00 -.584E+00 0.103E-01 -.107E-02 0.286E-03 -.144E-03
-.238E+02 -.148E+01 0.198E+02 0.272E+02 0.208E+01 -.232E+02 -.275E+01 -.520E-01 0.213E+01 0.623E-04 -.989E-04 -.551E-03
-----------------------------------------------------------------------------------------------
0.191E+01 -.826E+01 -.135E+00 0.355E-14 -.355E-14 0.000E+00 -.191E+01 0.826E+01 0.135E+00 -.677E-02 -.112E-02 -.358E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.02483 2.73173 1.81999 -2.590763 1.657630 -0.019113
3.34201 1.79735 1.86165 -0.663383 -0.638126 0.142910
5.05160 2.79491 2.45524 0.710611 0.234791 1.153313
2.73585 4.21601 1.78953 1.924178 -1.804686 -0.024543
4.99323 2.79069 1.09777 0.619358 0.550391 -1.252567
-----------------------------------------------------------------------------------
total drift: -0.000530 -0.000786 -0.000564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -15.4763958952 eV
energy without entropy= -15.4677829940 energy(sigma->0) = -15.47352493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.4 %
volume of typ 2: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.440 0.770 0.017 1.227
2 0.158 0.001 0.000 0.160
3 0.140 0.001 0.000 0.141
4 0.101 0.000 0.000 0.102
5 0.139 0.001 0.000 0.140
--------------------------------------------------
tot 0.98 0.77 0.02 1.77