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 23:57:40
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 0.627 0.444 0.429- 2 1.15 5 1.17 3 1.17
2 0.511 0.301 0.440- 1 1.15
3 0.760 0.467 0.605- 1 1.17
4 0.352 0.737 0.419-
5 0.749 0.466 0.236- 1 1.17
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)
0.626663650 0.444139260 0.429380650
0.510595450 0.301223600 0.439826880
0.759616480 0.467003390 0.604606590
0.352018460 0.737276930 0.418717490
0.749248000 0.466167970 0.236157380
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)
0.62666365 0.44413926 0.42938065
0.51059545 0.30122360 0.43982688
0.75961648 0.46700339 0.60460659
0.35201846 0.73727693 0.41871749
0.74924800 0.46616797 0.23615738
position of ions in cartesian coordinates (Angst):
4.21117973 2.63465186 1.82027768
3.43120142 1.78687044 1.86456249
5.10462275 2.77028279 2.56311476
2.36556405 4.37355624 1.77507324
5.03494656 2.76532704 1.00114434
--------------------------------------------------------------------------------------------------------
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 1646
Maximum index for augmentation-charges 499 (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) : 0.7230985E+01 (-0.1803738E+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 = 2.44771038
-Hartree energ DENC = -76.75150682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.78318426
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = 0.00619653
eigenvalues EBANDS = -56.41454044
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.23098525 eV
energy without entropy = 7.22478872 energy(sigma->0) = 7.22891974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.2356659E+02 (-0.2315407E+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 = 2.44771038
-Hartree energ DENC = -76.75150682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.78318426
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03326239
eigenvalues EBANDS = -79.94167487
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.33560810 eV
energy without entropy = -16.30234571 energy(sigma->0) = -16.32452064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1476919E+01 (-0.1469057E+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 = 2.44771038
-Hartree energ DENC = -76.75150682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.78318426
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03450007
eigenvalues EBANDS = -81.41735666
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.81252757 eV
energy without entropy = -17.77802750 energy(sigma->0) = -17.80102755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1394390E-01 (-0.1394216E-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 = 2.44771038
-Hartree energ DENC = -76.75150682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.78318426
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03439156
eigenvalues EBANDS = -81.43140906
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.82647147 eV
energy without entropy = -17.79207991 energy(sigma->0) = -17.81500761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9100938E-06 (-0.9100016E-06)
number of electron 7.0000003 magnetization
augmentation part 0.0738531 magnetization
Broyden mixing:
rms(total) = 0.81311E+00 rms(broyden)= 0.81272E+00
rms(prec ) = 0.14960E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -76.75150682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.78318426
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03439153
eigenvalues EBANDS = -81.43141000
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.82647238 eV
energy without entropy = -17.79208084 energy(sigma->0) = -17.81500853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) : 0.2330748E+01 (-0.7147024E+00)
number of electron 7.0000001 magnetization
augmentation part 0.0632862 magnetization
Broyden mixing:
rms(total) = 0.42827E+00 rms(broyden)= 0.42822E+00
rms(prec ) = 0.69408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5781
1.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -87.19384827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.52353286
PAW double counting = 128.36629360 -127.63880942
entropy T*S EENTRO = -0.03711363
eigenvalues EBANDS = -69.30362236
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.49572433 eV
energy without entropy = -15.45861069 energy(sigma->0) = -15.48335311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) : 0.1245930E+00 (-0.2013069E+00)
number of electron 6.9999999 magnetization
augmentation part 0.0459323 magnetization
Broyden mixing:
rms(total) = 0.45523E+00 rms(broyden)= 0.45484E+00
rms(prec ) = 0.10231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8623
1.0792 0.6454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -94.33188469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.25927051
PAW double counting = 214.97092013 -214.28225117
entropy T*S EENTRO = -0.01445239
eigenvalues EBANDS = -62.76057663
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.37113133 eV
energy without entropy = -15.35667894 energy(sigma->0) = -15.36631387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) : 0.2802501E+00 (-0.2736494E+00)
number of electron 7.0000001 magnetization
augmentation part 0.0593190 magnetization
Broyden mixing:
rms(total) = 0.21177E+00 rms(broyden)= 0.21126E+00
rms(prec ) = 0.39168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
2.0667 1.1038 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -91.99773053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.12846289
PAW double counting = 199.38243500 -198.68070655
entropy T*S EENTRO = -0.02878936
eigenvalues EBANDS = -64.68239557
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.09088122 eV
energy without entropy = -15.06209186 energy(sigma->0) = -15.08128477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) : 0.9275098E-01 (-0.2552118E-01)
number of electron 7.0000000 magnetization
augmentation part 0.0531897 magnetization
Broyden mixing:
rms(total) = 0.38950E-01 rms(broyden)= 0.38859E-01
rms(prec ) = 0.90530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
2.1834 1.5432 1.0322 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -95.72988722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.58126908
PAW double counting = 259.34006377 -258.65451660
entropy T*S EENTRO = -0.04918855
eigenvalues EBANDS = -61.27371363
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.99813024 eV
energy without entropy = -14.94894169 energy(sigma->0) = -14.98173406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4771471E-02 (-0.3359149E-02)
number of electron 7.0000001 magnetization
augmentation part 0.0556530 magnetization
Broyden mixing:
rms(total) = 0.64318E-01 rms(broyden)= 0.64255E-01
rms(prec ) = 0.14651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
2.4439 2.1119 1.0290 1.0290 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -95.96006189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.61824431
PAW double counting = 264.11051256 -263.42293748
entropy T*S EENTRO = -0.03949326
eigenvalues EBANDS = -61.09700887
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.00290171 eV
energy without entropy = -14.96340845 energy(sigma->0) = -14.98973729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1150217E-02 (-0.2903053E-02)
number of electron 7.0000000 magnetization
augmentation part 0.0528282 magnetization
Broyden mixing:
rms(total) = 0.41473E-01 rms(broyden)= 0.41371E-01
rms(prec ) = 0.95613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
2.4921 2.2847 0.2860 1.0932 1.0932 0.6227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -96.39555690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.65206415
PAW double counting = 265.93782101 -265.24968868
entropy T*S EENTRO = -0.04931853
eigenvalues EBANDS = -60.68491545
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.00175150 eV
energy without entropy = -14.95243297 energy(sigma->0) = -14.98531199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7934377E-03 (-0.3626063E-03)
number of electron 7.0000001 magnetization
augmentation part 0.0539989 magnetization
Broyden mixing:
rms(total) = 0.32838E-02 rms(broyden)= 0.31674E-02
rms(prec ) = 0.81949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
3.1420 2.3789 1.8947 0.2860 1.0029 1.0029 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -96.31690272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.64436331
PAW double counting = 264.03450070 -263.34535778
entropy T*S EENTRO = -0.04689676
eigenvalues EBANDS = -60.75850771
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.00095806 eV
energy without entropy = -14.95406130 energy(sigma->0) = -14.98532581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4150110E-03 (-0.4775264E-04)
number of electron 7.0000001 magnetization
augmentation part 0.0536551 magnetization
Broyden mixing:
rms(total) = 0.95552E-02 rms(broyden)= 0.95530E-02
rms(prec ) = 0.22067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
3.2905 2.4390 1.9995 0.2860 1.1456 1.1456 0.9698 0.7292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -96.41018184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.65073430
PAW double counting = 263.36544754 -262.67616129
entropy T*S EENTRO = -0.04772518
eigenvalues EBANDS = -60.67132950
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.00137307 eV
energy without entropy = -14.95364789 energy(sigma->0) = -14.98546468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) : 0.2254196E-04 (-0.4090764E-04)
number of electron 7.0000001 magnetization
augmentation part 0.0540190 magnetization
Broyden mixing:
rms(total) = 0.41207E-02 rms(broyden)= 0.40996E-02
rms(prec ) = 0.93872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
3.9435 2.7863 2.0317 2.0317 0.2860 1.1003 1.1003 0.9513 0.7089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -96.39457776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.64951239
PAW double counting = 263.14283718 -262.45359779
entropy T*S EENTRO = -0.04666787
eigenvalues EBANDS = -60.68669960
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.00135053 eV
energy without entropy = -14.95468266 energy(sigma->0) = -14.98579457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1745742E-05 (-0.2383333E-05)
number of electron 7.0000001 magnetization
augmentation part 0.0540190 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 2.44771038
-Hartree energ DENC = -96.40730159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.64999224
PAW double counting = 263.11092908 -262.42183281
entropy T*S EENTRO = -0.04682380
eigenvalues EBANDS = -60.67415831
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.00135227 eV
energy without entropy = -14.95452848 energy(sigma->0) = -14.98574434
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -36.3499 2 -40.4266 3 -40.4537 4 -41.3037 5 -40.4949
E-fermi : -5.8770 XC(G=0): -3.5280 alpha+bet : -1.3103
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -12.5166 2.00000
2 -8.6125 2.00000
3 -5.9902 1.80807
4 -5.9192 1.34810
5 -2.3516 -0.00000
6 0.3453 0.00000
7 1.6949 0.00000
8 3.0092 0.00000
9 3.3445 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -12.5127 2.00000
2 -8.6309 2.00000
3 -5.9949 1.83043
4 -5.9136 1.30404
5 -2.2746 -0.00000
6 0.3093 0.00000
7 1.4423 0.00000
8 3.1287 0.00000
9 3.3211 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -12.5099 2.00000
2 -8.6035 2.00000
3 -6.0604 2.02838
4 -5.9313 1.44134
5 -2.3018 -0.00000
6 0.4866 0.00000
7 1.4336 0.00000
8 2.9790 0.00000
9 3.2829 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -12.5064 2.00000
2 -8.6182 2.00000
3 -6.0587 2.02560
4 -5.9266 1.40607
5 -2.3288 -0.00000
6 0.8280 0.00000
7 1.3553 0.00000
8 2.3820 0.00000
9 3.3820 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -12.3577 2.00000
2 -8.5331 2.00000
3 -6.6235 2.00000
4 -5.8043 0.42723
5 -2.1457 -0.00000
6 0.9787 0.00000
7 2.0486 0.00000
8 2.6058 0.00000
9 3.1302 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -12.3561 2.00000
2 -8.5484 2.00000
3 -6.6197 2.00000
4 -5.8066 0.44280
5 -2.0985 -0.00000
6 0.8883 0.00000
7 1.6039 0.00000
8 2.8789 0.00000
9 3.5952 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -12.3530 2.00000
2 -8.5257 2.00000
3 -6.6167 2.00000
4 -5.8804 1.02842
5 -2.1068 -0.00000
6 1.1654 0.00000
7 1.9461 0.00000
8 2.4190 0.00000
9 3.2618 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -12.3531 2.00000
2 -8.5256 2.00000
3 -6.6171 2.00000
4 -5.8800 1.02547
5 -2.1053 -0.00000
6 1.1642 0.00000
7 1.9663 0.00000
8 2.3863 0.00000
9 3.2620 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -12.3503 2.00000
2 -8.5382 2.00000
3 -6.6128 2.00000
4 -5.8789 1.01562
5 -2.1209 -0.00000
6 1.2285 0.00000
7 1.8713 0.00000
8 2.4122 0.00000
9 3.2968 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -12.3504 2.00000
2 -8.5379 2.00000
3 -6.6132 2.00000
4 -5.8786 1.01374
5 -2.1204 -0.00000
6 1.2460 0.00000
7 1.8967 0.00000
8 2.3454 0.00000
9 3.2731 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
6.841 10.446 0.011 -0.000 -0.003 0.019 0.000 -0.005
10.446 15.947 0.017 -0.000 -0.004 0.028 0.000 -0.008
0.011 0.017 -2.375 -0.000 0.002 -4.089 -0.001 0.002
-0.000 -0.000 -0.000 -2.369 0.000 -0.001 -4.078 0.001
-0.003 -0.004 0.002 0.000 -2.374 0.002 0.001 -4.089
0.019 0.028 -4.089 -0.001 0.002 -6.841 -0.001 0.000
0.000 0.000 -0.001 -4.078 0.001 -0.001 -6.825 0.001
-0.005 -0.008 0.002 0.001 -4.089 0.000 0.001 -6.844
total augmentation occupancy for first ion, spin component: 1
3.326 -0.748 -0.590 -0.020 0.595 0.178 0.007 -0.210
-0.748 0.169 0.104 0.007 -0.185 -0.033 -0.002 0.060
-0.590 0.104 1.314 -0.117 1.577 -0.323 0.028 -0.389
-0.020 0.007 -0.117 2.917 -0.020 0.028 -0.619 0.011
0.595 -0.185 1.577 -0.020 3.313 -0.390 0.011 -0.845
0.178 -0.033 -0.323 0.028 -0.390 0.080 -0.007 0.095
0.007 -0.002 0.028 -0.619 0.011 -0.007 0.132 -0.004
-0.210 0.060 -0.389 0.011 -0.845 0.095 -0.004 0.216
------------------------ 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 1.53254 -25.73125 26.64639 20.84700 -1.37376 -0.93053
Hartree 19.89136 17.62680 58.98526 5.87466 -0.50620 0.01228
E(xc) -20.25329 -20.46579 -20.33566 0.07775 -0.00807 -0.00139
Local -56.21839 -28.43031 -127.46939 -26.43042 2.00543 0.50812
n-local -10.42183 -9.31680 -11.48816 -0.89968 0.08687 -0.05478
augment 0.58929 0.62123 0.58847 -0.03050 0.00231 -0.00009
Kinetic 62.80203 63.26453 73.93239 2.58023 -0.34741 0.51840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7247716 -1.0780696 2.2128146 2.0190374 -0.1408342 0.0520062
in kB -6.8713681 -10.2208937 20.9791113 19.1419613 -1.3352118 0.4930569
external PRESSURE = 1.2956165 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
-----------------------------------------------------------------------------------------------
0.223E+02 -.185E+02 -.818E+00 -.202E+02 0.128E+02 0.767E+00 -.104E+01 0.507E+01 -.301E-01 -.335E-01 0.768E-02 0.858E-03
0.221E+02 0.235E+02 -.105E+01 -.263E+02 -.270E+02 0.133E+01 0.282E+01 0.336E+01 -.154E+00 -.113E-01 -.435E-02 0.265E-03
-.245E+02 -.372E+01 -.187E+02 0.278E+02 0.461E+01 0.231E+02 -.332E+01 -.343E+00 -.231E+01 0.573E-02 0.291E-02 0.391E-02
0.708E+01 -.551E+01 0.706E-01 -.672E+01 0.522E+01 -.940E-01 0.188E+00 -.134E+00 0.350E-02 -.186E-02 0.120E-02 0.196E-04
-.225E+02 -.341E+01 0.204E+02 0.254E+02 0.443E+01 -.251E+02 -.311E+01 -.303E+00 0.259E+01 0.492E-02 0.298E-02 -.429E-02
-----------------------------------------------------------------------------------------------
0.449E+01 -.765E+01 -.109E+00 0.355E-14 0.355E-14 -.355E-14 -.445E+01 0.764E+01 0.106E+00 -.360E-01 0.104E-01 0.765E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.21118 2.63465 1.82028 1.029694 -0.623399 -0.079801
3.43120 1.78687 1.86456 -1.370953 -0.223663 0.131791
5.10462 2.77028 2.56311 -0.005818 0.552441 2.092359
2.36556 4.37356 1.77507 0.541346 -0.423541 -0.019414
5.03495 2.76533 1.00114 -0.194269 0.718162 -2.124935
-----------------------------------------------------------------------------------
total drift: 0.000743 0.001725 -0.002311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -15.0013522737 eV
energy without entropy= -14.9545284783 energy(sigma->0) = -14.98574434
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.4 %
volume of typ 2: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.464 0.791 0.018 1.273
2 0.159 0.001 0.000 0.160
3 0.157 0.001 0.000 0.158
4 0.095 0.000 0.000 0.095
5 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 1.03 0.79 0.02 1.84