vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.11.29 15:02:23
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.385 0.430 0.532- 10 1.36 5 1.36 6 1.38 2 1.49
2 0.443 0.521 0.386- 4 1.34 3 1.49 1 1.49
3 0.584 0.517 0.325- 8 1.35 7 1.36 9 1.38 2 1.49
4 0.354 0.573 0.272- 2 1.34
5 0.263 0.491 0.570- 1 1.36
6 0.370 0.262 0.497- 1 1.38
7 0.620 0.667 0.258- 3 1.36
8 0.670 0.479 0.450- 3 1.35
9 0.600 0.400 0.201- 3 1.38
10 0.465 0.440 0.669- 1 1.36
11 0.479 0.846 0.569- 12 0.74
12 0.416 0.891 0.590- 11 0.74
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.385444060 0.429509850 0.531596380
0.443137520 0.521487500 0.386010760
0.583941680 0.517086930 0.325050550
0.354278270 0.573296690 0.272091720
0.262541990 0.490629310 0.569933400
0.369532390 0.261760940 0.497015010
0.619651330 0.667231500 0.257645740
0.670410350 0.479104050 0.449653760
0.600102210 0.400067950 0.200727950
0.464665460 0.440242090 0.668823330
0.478599710 0.846358940 0.568809690
0.416085190 0.891298600 0.590483370
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 8
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38544406 0.42950985 0.53159638
0.44313752 0.52148750 0.38601076
0.58394168 0.51708693 0.32505055
0.35427827 0.57329669 0.27209172
0.26254199 0.49062931 0.56993340
0.36953239 0.26176094 0.49701501
0.61965133 0.66723150 0.25764574
0.67041035 0.47910405 0.44965376
0.60010221 0.40006795 0.20072795
0.46466546 0.44024209 0.66882333
0.47859971 0.84635894 0.56880969
0.41608519 0.89129860 0.59048337
position of ions in cartesian coordinates (Angst):
3.85444060 3.43607880 4.25277104
4.43137520 4.17190000 3.08808608
5.83941680 4.13669544 2.60040440
3.54278270 4.58637352 2.17673376
2.62541990 3.92503448 4.55946720
3.69532390 2.09408752 3.97612008
6.19651330 5.33785200 2.06116592
6.70410350 3.83283240 3.59723008
6.00102210 3.20054360 1.60582360
4.64665460 3.52193672 5.35058664
4.78599710 6.77087152 4.55047752
4.16085190 7.13038880 4.72386696
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 65909. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1274. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 400 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.6303071E+03 (-0.2230448E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5846.81176307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.08521896
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00679505
eigenvalues EBANDS = -382.06588670
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 630.30707653 eV
energy without entropy = 630.31387158 energy(sigma->0) = 630.30934154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5875497E+03 (-0.5619246E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5846.81176307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.08521896
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01427919
eigenvalues EBANDS = -969.60805648
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.75742262 eV
energy without entropy = 42.77170181 energy(sigma->0) = 42.76218235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1043030E+03 (-0.1038562E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5846.81176307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.08521896
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03463349
eigenvalues EBANDS = -1073.89070877
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.54558398 eV
energy without entropy = -61.51095049 energy(sigma->0) = -61.53403949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1779144E+01 (-0.1753804E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5846.81176307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.08521896
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05624111
eigenvalues EBANDS = -1075.64824482
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32472765 eV
energy without entropy = -63.26848654 energy(sigma->0) = -63.30598061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4444141E-01 (-0.4440729E-01)
number of electron 63.0000202 magnetization
augmentation part 9.5650884 magnetization
Broyden mixing:
rms(total) = 0.13406E+01 rms(broyden)= 0.13346E+01
rms(prec ) = 0.15970E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5846.81176307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.08521896
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05631640
eigenvalues EBANDS = -1075.69261094
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.36916906 eV
energy without entropy = -63.31285266 energy(sigma->0) = -63.35039692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2869688E+01 (-0.9465654E+00)
number of electron 63.0000190 magnetization
augmentation part 9.1122760 magnetization
Broyden mixing:
rms(total) = 0.69154E+00 rms(broyden)= 0.69049E+00
rms(prec ) = 0.76837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5894.25058552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.95179262
PAW double counting = 4684.02922167 -4723.05116143
entropy T*S EENTRO = -0.05626784
eigenvalues EBANDS = -1027.66581158
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.49948083 eV
energy without entropy = -60.44321299 energy(sigma->0) = -60.48072488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3229530E+00 (-0.9745804E-01)
number of electron 63.0000190 magnetization
augmentation part 9.1183440 magnetization
Broyden mixing:
rms(total) = 0.30918E+00 rms(broyden)= 0.30913E+00
rms(prec ) = 0.34596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
1.0584 2.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5901.78313448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.77152931
PAW double counting = 5148.55228231 -5186.66085462
entropy T*S EENTRO = -0.05623143
eigenvalues EBANDS = -1021.54345020
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.17652785 eV
energy without entropy = -60.12029643 energy(sigma->0) = -60.15778404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4497308E-01 (-0.2307587E-01)
number of electron 63.0000191 magnetization
augmentation part 9.1273776 magnetization
Broyden mixing:
rms(total) = 0.56933E-01 rms(broyden)= 0.56885E-01
rms(prec ) = 0.67759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.3490 1.0554 1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5906.46462100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.36488032
PAW double counting = 5542.52940561 -5580.07135048
entropy T*S EENTRO = -0.05620511
eigenvalues EBANDS = -1017.97699537
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13155477 eV
energy without entropy = -60.07534966 energy(sigma->0) = -60.11281973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2912053E-02 (-0.2911066E-02)
number of electron 63.0000191 magnetization
augmentation part 9.1169148 magnetization
Broyden mixing:
rms(total) = 0.27508E-01 rms(broyden)= 0.27487E-01
rms(prec ) = 0.32971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
2.2442 2.2442 0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5908.12132168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52923656
PAW double counting = 5613.64498985 -5651.14257107
entropy T*S EENTRO = -0.05620530
eigenvalues EBANDS = -1016.53192645
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13446682 eV
energy without entropy = -60.07826152 energy(sigma->0) = -60.11573172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.8643656E-03 (-0.3360352E-03)
number of electron 63.0000191 magnetization
augmentation part 9.1184779 magnetization
Broyden mixing:
rms(total) = 0.77229E-02 rms(broyden)= 0.77164E-02
rms(prec ) = 0.11282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.4492 1.9058 1.0390 1.0390 1.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5907.62432010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.50651115
PAW double counting = 5628.03553318 -5665.50273835
entropy T*S EENTRO = -0.05621074
eigenvalues EBANDS = -1017.03743758
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13533119 eV
energy without entropy = -60.07912045 energy(sigma->0) = -60.11659428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2696511E-03 (-0.4303134E-04)
number of electron 63.0000191 magnetization
augmentation part 9.1193004 magnetization
Broyden mixing:
rms(total) = 0.31365E-02 rms(broyden)= 0.31350E-02
rms(prec ) = 0.60531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
2.5076 2.3274 1.5061 1.0302 1.0302 1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5907.60672687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.50996685
PAW double counting = 5632.23181393 -5669.69831207
entropy T*S EENTRO = -0.05621009
eigenvalues EBANDS = -1017.05946385
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13560084 eV
energy without entropy = -60.07939075 energy(sigma->0) = -60.11686414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3532042E-03 (-0.1048577E-04)
number of electron 63.0000191 magnetization
augmentation part 9.1195589 magnetization
Broyden mixing:
rms(total) = 0.14418E-02 rms(broyden)= 0.14410E-02
rms(prec ) = 0.34651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
2.6540 2.3777 1.4162 0.9557 1.1288 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5907.60924840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51054735
PAW double counting = 5631.66616983 -5669.13851918
entropy T*S EENTRO = -0.05621031
eigenvalues EBANDS = -1017.05202458
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13595404 eV
energy without entropy = -60.07974373 energy(sigma->0) = -60.11721727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2619565E-03 (-0.3748373E-05)
number of electron 63.0000191 magnetization
augmentation part 9.1192082 magnetization
Broyden mixing:
rms(total) = 0.89853E-03 rms(broyden)= 0.89774E-03
rms(prec ) = 0.22480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
3.0235 2.4256 1.9057 1.1807 0.9935 0.9935 1.1297 1.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5907.68440535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51435940
PAW double counting = 5631.50959554 -5668.98482297
entropy T*S EENTRO = -0.05621049
eigenvalues EBANDS = -1016.97806339
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13621600 eV
energy without entropy = -60.08000551 energy(sigma->0) = -60.11747917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2563302E-03 (-0.2049912E-05)
number of electron 63.0000191 magnetization
augmentation part 9.1192162 magnetization
Broyden mixing:
rms(total) = 0.49791E-03 rms(broyden)= 0.49773E-03
rms(prec ) = 0.12575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
3.5399 2.5219 2.1930 1.3890 1.0095 1.0095 1.1377 1.1533 1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5907.73988543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51549617
PAW double counting = 5631.16229957 -5668.63763527
entropy T*S EENTRO = -0.05621049
eigenvalues EBANDS = -1016.92386815
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13647233 eV
energy without entropy = -60.08026184 energy(sigma->0) = -60.11773550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1725549E-03 (-0.1338676E-05)
number of electron 63.0000191 magnetization
augmentation part 9.1193319 magnetization
Broyden mixing:
rms(total) = 0.32910E-03 rms(broyden)= 0.32885E-03
rms(prec ) = 0.71658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8482
4.9436 2.6933 2.3441 1.9547 1.2849 1.1541 1.1541 0.9476 1.0028 1.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5907.78192173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51481304
PAW double counting = 5631.12271598 -5668.59652256
entropy T*S EENTRO = -0.05621047
eigenvalues EBANDS = -1016.88285040
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13664489 eV
energy without entropy = -60.08043442 energy(sigma->0) = -60.11790806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.9088423E-04 (-0.6933241E-06)
number of electron 63.0000191 magnetization
augmentation part 9.1193178 magnetization
Broyden mixing:
rms(total) = 0.14464E-03 rms(broyden)= 0.14446E-03
rms(prec ) = 0.34314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
5.4250 2.9589 2.4644 2.0952 1.5540 1.1609 1.1609 1.1445 0.9942 1.0081
1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5907.82824045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51485701
PAW double counting = 5631.31664435 -5668.79024003
entropy T*S EENTRO = -0.05621051
eigenvalues EBANDS = -1016.83687740
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13673577 eV
energy without entropy = -60.08052526 energy(sigma->0) = -60.11799893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3160510E-04 (-0.2677399E-06)
number of electron 63.0000191 magnetization
augmentation part 9.1192832 magnetization
Broyden mixing:
rms(total) = 0.96802E-04 rms(broyden)= 0.96745E-04
rms(prec ) = 0.17672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0333
6.3223 3.4661 2.5719 2.3911 2.0058 1.3736 1.1430 1.1430 0.9737 0.9737
1.0177 1.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5907.86052684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51533360
PAW double counting = 5631.37265575 -5668.84666054
entropy T*S EENTRO = -0.05621053
eigenvalues EBANDS = -1016.80469007
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13676738 eV
energy without entropy = -60.08055685 energy(sigma->0) = -60.11803053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8162870E-05 (-0.1104265E-06)
number of electron 63.0000191 magnetization
augmentation part 9.1192832 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1486.22336181
-Hartree energ DENC = -5907.87184726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51536650
PAW double counting = 5631.29608343 -5668.77026545
entropy T*S EENTRO = -0.05621054
eigenvalues EBANDS = -1016.79323348
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13677554 eV
energy without entropy = -60.08056500 energy(sigma->0) = -60.11803869
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -64.5584 2 -61.8151 3 -64.5387 4 -87.0023 5 -86.2620
6 -86.0735 7 -86.1706 8 -86.3302 9 -86.0666 10 -86.2681
11 -40.6705 12 -40.6621
E-fermi : -4.9269 XC(G=0): -2.7324 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6067 2.00000
2 -32.4430 2.00000
3 -31.6528 2.00000
4 -30.3938 2.00000
5 -30.3363 2.00000
6 -30.1306 2.00000
7 -30.1007 2.00000
8 -19.8481 2.00000
9 -17.6317 2.00000
10 -15.8596 2.00000
11 -14.7196 2.00000
12 -14.5974 2.00000
13 -14.2102 2.00000
14 -13.9405 2.00000
15 -13.8680 2.00000
16 -13.6100 2.00000
17 -11.7483 2.00000
18 -10.9318 2.00000
19 -10.7051 2.00000
20 -10.6272 2.00000
21 -10.5671 2.00000
22 -10.4971 2.00000
23 -10.0281 2.00000
24 -9.9116 2.00000
25 -9.7138 2.00000
26 -9.5655 2.00000
27 -9.4611 2.00000
28 -9.3510 2.00000
29 -9.1232 2.00000
30 -9.0871 2.00000
31 -8.6702 2.00000
32 -4.9341 1.06074
33 -0.0406 -0.00000
34 0.3769 -0.00000
35 1.2197 0.00000
36 1.7533 0.00000
37 1.8546 0.00000
38 2.0749 0.00000
39 2.3188 0.00000
40 2.5158 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6063 2.00000
2 -32.4429 2.00000
3 -31.6525 2.00000
4 -30.3925 2.00000
5 -30.3359 2.00000
6 -30.1297 2.00000
7 -30.1002 2.00000
8 -19.8478 2.00000
9 -17.6317 2.00000
10 -15.8592 2.00000
11 -14.7194 2.00000
12 -14.5970 2.00000
13 -14.2095 2.00000
14 -13.9405 2.00000
15 -13.8673 2.00000
16 -13.6095 2.00000
17 -11.7478 2.00000
18 -10.9309 2.00000
19 -10.7048 2.00000
20 -10.6267 2.00000
21 -10.5658 2.00000
22 -10.4966 2.00000
23 -10.0282 2.00000
24 -9.9116 2.00000
25 -9.7129 2.00000
26 -9.5648 2.00000
27 -9.4600 2.00000
28 -9.3505 2.00000
29 -9.1218 2.00000
30 -9.0865 2.00000
31 -8.6700 2.00000
32 -4.9334 1.05525
33 -0.0328 -0.00000
34 0.5327 0.00000
35 0.7824 0.00000
36 1.8830 0.00000
37 1.9251 0.00000
38 2.2955 0.00000
39 2.4828 0.00000
40 2.5661 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6062 2.00000
2 -32.4424 2.00000
3 -31.6522 2.00000
4 -30.3928 2.00000
5 -30.3355 2.00000
6 -30.1301 2.00000
7 -30.1006 2.00000
8 -19.8479 2.00000
9 -17.6314 2.00000
10 -15.8590 2.00000
11 -14.7192 2.00000
12 -14.5969 2.00000
13 -14.2085 2.00000
14 -13.9403 2.00000
15 -13.8672 2.00000
16 -13.6092 2.00000
17 -11.7494 2.00000
18 -10.9321 2.00000
19 -10.7053 2.00000
20 -10.6315 2.00000
21 -10.5661 2.00000
22 -10.4976 2.00000
23 -10.0293 2.00000
24 -9.9117 2.00000
25 -9.7206 2.00000
26 -9.5632 2.00000
27 -9.4559 2.00000
28 -9.3419 2.00000
29 -9.1172 2.00000
30 -9.0911 2.00000
31 -8.6698 2.00000
32 -4.9190 0.93355
33 0.0380 -0.00000
34 0.6080 0.00000
35 1.1011 0.00000
36 1.3577 0.00000
37 2.0302 0.00000
38 2.0848 0.00000
39 2.3507 0.00000
40 2.4090 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6062 2.00000
2 -32.4426 2.00000
3 -31.6522 2.00000
4 -30.3931 2.00000
5 -30.3356 2.00000
6 -30.1302 2.00000
7 -30.0997 2.00000
8 -19.8477 2.00000
9 -17.6322 2.00000
10 -15.8581 2.00000
11 -14.7205 2.00000
12 -14.5978 2.00000
13 -14.2117 2.00000
14 -13.9373 2.00000
15 -13.8680 2.00000
16 -13.6080 2.00000
17 -11.7482 2.00000
18 -10.9303 2.00000
19 -10.7090 2.00000
20 -10.6262 2.00000
21 -10.5630 2.00000
22 -10.4961 2.00000
23 -10.0291 2.00000
24 -9.9120 2.00000
25 -9.7123 2.00000
26 -9.5651 2.00000
27 -9.4595 2.00000
28 -9.3506 2.00000
29 -9.1226 2.00000
30 -9.0862 2.00000
31 -8.6685 2.00000
32 -4.9336 1.05694
33 -0.0674 -0.00000
34 0.8496 0.00000
35 0.9044 0.00000
36 1.5068 0.00000
37 1.9762 0.00000
38 2.0387 0.00000
39 2.2886 0.00000
40 2.4167 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6066 2.00000
2 -32.4431 2.00000
3 -31.6530 2.00000
4 -30.3931 2.00000
5 -30.3359 2.00000
6 -30.1303 2.00000
7 -30.1009 2.00000
8 -19.8480 2.00000
9 -17.6317 2.00000
10 -15.8591 2.00000
11 -14.7196 2.00000
12 -14.5971 2.00000
13 -14.2086 2.00000
14 -13.9406 2.00000
15 -13.8676 2.00000
16 -13.6096 2.00000
17 -11.7499 2.00000
18 -10.9327 2.00000
19 -10.7060 2.00000
20 -10.6317 2.00000
21 -10.5659 2.00000
22 -10.4981 2.00000
23 -10.0301 2.00000
24 -9.9120 2.00000
25 -9.7213 2.00000
26 -9.5642 2.00000
27 -9.4568 2.00000
28 -9.3420 2.00000
29 -9.1175 2.00000
30 -9.0919 2.00000
31 -8.6710 2.00000
32 -4.9193 0.93561
33 0.0209 -0.00000
34 0.7883 0.00000
35 1.0678 0.00000
36 1.2682 0.00000
37 1.4965 0.00000
38 2.1193 0.00000
39 2.3650 0.00000
40 2.6501 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6067 2.00000
2 -32.4432 2.00000
3 -31.6528 2.00000
4 -30.3934 2.00000
5 -30.3357 2.00000
6 -30.1307 2.00000
7 -30.1004 2.00000
8 -19.8477 2.00000
9 -17.6324 2.00000
10 -15.8583 2.00000
11 -14.7210 2.00000
12 -14.5980 2.00000
13 -14.2121 2.00000
14 -13.9377 2.00000
15 -13.8683 2.00000
16 -13.6086 2.00000
17 -11.7486 2.00000
18 -10.9308 2.00000
19 -10.7091 2.00000
20 -10.6270 2.00000
21 -10.5632 2.00000
22 -10.4968 2.00000
23 -10.0299 2.00000
24 -9.9119 2.00000
25 -9.7132 2.00000
26 -9.5658 2.00000
27 -9.4609 2.00000
28 -9.3511 2.00000
29 -9.1234 2.00000
30 -9.0863 2.00000
31 -8.6693 2.00000
32 -4.9343 1.06297
33 -0.0668 -0.00000
34 0.8374 0.00000
35 1.2465 0.00000
36 1.3019 0.00000
37 1.3512 0.00000
38 2.0680 0.00000
39 2.3656 0.00000
40 2.5750 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6076 2.00000
2 -32.4438 2.00000
3 -31.6538 2.00000
4 -30.3943 2.00000
5 -30.3364 2.00000
6 -30.1317 2.00000
7 -30.1019 2.00000
8 -19.8480 2.00000
9 -17.6328 2.00000
10 -15.8585 2.00000
11 -14.7213 2.00000
12 -14.5983 2.00000
13 -14.2114 2.00000
14 -13.9385 2.00000
15 -13.8684 2.00000
16 -13.6090 2.00000
17 -11.7510 2.00000
18 -10.9330 2.00000
19 -10.7111 2.00000
20 -10.6324 2.00000
21 -10.5640 2.00000
22 -10.4990 2.00000
23 -10.0322 2.00000
24 -9.9138 2.00000
25 -9.7224 2.00000
26 -9.5659 2.00000
27 -9.4568 2.00000
28 -9.3428 2.00000
29 -9.1192 2.00000
30 -9.0929 2.00000
31 -8.6705 2.00000
32 -4.9218 0.95699
33 -0.0073 -0.00000
34 1.0941 0.00000
35 1.2579 0.00000
36 1.3594 0.00000
37 1.6153 0.00000
38 1.7260 0.00000
39 2.2630 0.00000
40 2.3389 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6064 2.00000
2 -32.4426 2.00000
3 -31.6527 2.00000
4 -30.3935 2.00000
5 -30.3360 2.00000
6 -30.1298 2.00000
7 -30.1008 2.00000
8 -19.8477 2.00000
9 -17.6323 2.00000
10 -15.8579 2.00000
11 -14.7209 2.00000
12 -14.5975 2.00000
13 -14.2105 2.00000
14 -13.9380 2.00000
15 -13.8678 2.00000
16 -13.6085 2.00000
17 -11.7499 2.00000
18 -10.9317 2.00000
19 -10.7100 2.00000
20 -10.6312 2.00000
21 -10.5630 2.00000
22 -10.4975 2.00000
23 -10.0304 2.00000
24 -9.9123 2.00000
25 -9.7209 2.00000
26 -9.5641 2.00000
27 -9.4567 2.00000
28 -9.3419 2.00000
29 -9.1173 2.00000
30 -9.0917 2.00000
31 -8.6692 2.00000
32 -4.9196 0.93795
33 -0.0145 -0.00000
34 1.1687 0.00000
35 1.3216 0.00000
36 1.4816 0.00000
37 1.6149 0.00000
38 1.7573 0.00000
39 1.9543 0.00000
40 2.0132 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
10.574 14.070 -0.003 0.006 -0.003 0.009 -0.018 0.009
14.070 18.721 -0.004 0.008 -0.004 0.012 -0.023 0.011
-0.003 -0.004 -4.700 -0.004 0.003 9.215 0.007 -0.005
0.006 0.008 -0.004 -4.697 -0.004 0.007 9.208 0.008
-0.003 -0.004 0.003 -0.004 -4.704 -0.005 0.008 9.221
0.009 0.012 9.215 0.007 -0.005 -20.225 -0.016 0.010
-0.018 -0.023 0.007 9.208 0.008 -0.016 -20.210 -0.016
0.009 0.011 -0.005 0.008 9.221 0.010 -0.016 -20.235
total augmentation occupancy for first ion, spin component: 1
7.501 -3.577 -0.022 0.132 -0.060 -0.019 0.049 -0.023
-3.577 1.924 0.071 -0.181 0.085 0.017 -0.038 0.018
-0.022 0.071 1.391 -0.087 0.035 0.133 0.001 -0.002
0.132 -0.181 -0.087 1.507 -0.064 0.001 0.135 0.003
-0.060 0.085 0.035 -0.064 1.399 -0.002 0.003 0.140
-0.019 0.017 0.133 0.001 -0.002 0.016 0.001 -0.001
0.049 -0.038 0.001 0.135 0.003 0.001 0.015 0.002
-0.023 0.018 -0.002 0.003 0.140 -0.001 0.002 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald -41.07744 337.96715 1189.33035 19.90454 -289.14793 -189.03508
Hartree 1408.72544 1887.58431 2611.56359 61.72330 -222.06370 -246.58430
E(xc) -329.52297 -329.96020 -329.63191 -0.29054 -0.18694 0.38299
Local -2236.07716 -3097.53424 -4668.52123 -96.17420 510.14503 462.27362
n-local -295.60266 -295.12570 -294.94313 0.17650 -0.28338 0.55018
augment 124.36235 122.97041 123.27644 1.32043 -0.45102 -3.53520
Kinetic 1336.86466 1341.80771 1336.43054 13.13234 2.10076 -23.87116
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4946972 -8.4574960 -8.6622846 -0.2076214 0.1128184 0.1810464
in kB -21.2656427 -21.1725130 -21.6851813 -0.5197598 0.2824299 0.4532318
external PRESSURE = -21.3744457 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.431E+02 -.215E+01 -.111E+02 -.402E+02 0.545E+01 0.508E+01 -.300E+01 -.335E+01 0.620E+01 -.238E-03 -.796E-04 0.152E-03
0.118E+02 -.608E+02 -.219E+02 -.563E+01 0.605E+02 0.294E+02 -.640E+01 0.419E+00 -.763E+01 -.115E-03 -.430E-04 0.178E-03
-.355E+02 -.197E+02 0.180E+02 0.283E+02 0.196E+02 -.159E+02 0.735E+01 0.672E-01 -.217E+01 0.140E-03 0.457E-04 0.464E-03
0.369E+03 -.190E+03 0.321E+03 -.407E+03 0.209E+03 -.360E+03 0.384E+02 -.186E+02 0.389E+02 -.740E-03 0.204E-03 0.314E-03
0.525E+03 -.151E+03 -.176E+03 -.575E+03 0.170E+03 0.189E+03 0.504E+02 -.195E+02 -.133E+02 -.622E-03 0.132E-03 0.866E-04
0.156E+03 0.499E+03 0.394E+02 -.162E+03 -.549E+03 -.495E+02 0.612E+01 0.506E+02 0.101E+02 -.481E-03 -.863E-04 0.398E-03
-.240E+03 -.446E+03 0.212E+03 0.255E+03 0.494E+03 -.233E+03 -.149E+02 -.478E+02 0.216E+02 0.129E-03 -.305E-03 0.703E-03
-.472E+03 0.757E+02 -.283E+03 0.509E+03 -.880E+02 0.324E+03 -.368E+02 0.123E+02 -.408E+02 -.240E-03 0.198E-03 -.446E-04
-.175E+03 0.330E+03 0.379E+03 0.182E+03 -.366E+03 -.417E+03 -.671E+01 0.358E+02 0.381E+02 0.251E-03 0.495E-03 0.980E-03
-.188E+03 -.335E+01 -.452E+03 0.220E+03 0.665E+01 0.497E+03 -.321E+02 -.330E+01 -.456E+02 -.334E-03 0.588E-04 -.696E-03
-.191E+02 -.155E+02 -.123E+02 0.238E+02 0.129E+02 0.110E+02 -.437E+01 0.246E+01 0.119E+01 0.323E-04 -.294E-04 0.152E-04
0.223E+02 -.220E+02 -.186E+02 -.270E+02 0.247E+02 0.199E+02 0.436E+01 -.254E+01 -.122E+01 -.125E-03 0.482E-04 0.442E-04
-----------------------------------------------------------------------------------------------
-.225E+01 -.658E+01 -.542E+01 -.355E-13 0.110E-12 0.121E-12 0.225E+01 0.654E+01 0.543E+01 -.234E-02 0.639E-03 0.259E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85444 3.43608 4.25277 -0.026965 -0.049412 0.128336
4.43138 4.17190 3.08809 -0.194603 0.072149 -0.172651
5.83942 4.13670 2.60040 0.154286 -0.005030 -0.029100
3.54278 4.58637 2.17673 0.131188 -0.041319 0.149758
2.62542 3.92503 4.55947 0.056923 -0.015288 -0.041070
3.69532 2.09409 3.97612 0.001052 0.030133 0.013796
6.19651 5.33785 2.06117 -0.040922 -0.046151 0.031353
6.70410 3.83283 3.59723 -0.041914 -0.007392 -0.041812
6.00102 3.20054 1.60582 -0.005964 0.032710 0.019186
4.64665 3.52194 5.35059 -0.032993 0.005526 -0.060515
4.78600 6.77087 4.55048 0.299218 -0.152680 -0.075382
4.16085 7.13039 4.72387 -0.299306 0.176754 0.078101
-----------------------------------------------------------------------------------
total drift: 0.001810 -0.038359 0.015867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.1367755382 eV
energy without entropy= -60.0805649967 energy(sigma->0) = -60.11803869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.9 %
volume of typ 2: 1.7 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.649 1.298 0.111 2.059
2 0.679 1.392 0.051 2.122
3 0.650 1.300 0.112 2.061
4 1.483 3.703 0.013 5.199
5 1.483 3.722 0.012 5.217
6 1.485 3.713 0.011 5.208
7 1.484 3.719 0.011 5.214
8 1.483 3.723 0.012 5.219
9 1.485 3.714 0.011 5.209
10 1.484 3.722 0.012 5.217
11 0.159 0.001 0.000 0.160
12 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 12.68 30.01 0.35 43.05
total amount of memory used by VASP MPI-rank0 65909. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1274. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 36.381
User time (sec): 32.622
System time (sec): 3.759
Elapsed time (sec): 39.633
Maximum memory used (kb): 636988.
Average memory used (kb): N/A
Minor page faults: 85937
Major page faults: 2
Voluntary context switches: 4299