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 2025.09.01 13:24:03
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
POTCAR: PAW_PBE N 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.371 0.366 0.349- 3 1.63 9 1.64 8 1.64 7 1.65
2 0.451 0.526 0.504- 3 1.63 5 1.63 6 1.63 4 1.64
3 0.417 0.420 0.441- 2 1.63 1 1.63
4 0.357 0.622 0.484- 10 1.42 2 1.64
5 0.454 0.489 0.608- 11 1.42 2 1.63
6 0.577 0.570 0.485- 12 1.43 2 1.63
7 0.426 0.443 0.269- 13 1.43 1 1.65
8 0.407 0.235 0.341- 14 1.43 1 1.64
9 0.235 0.361 0.344- 15 1.43 1 1.64
10 0.355 0.728 0.526- 18 1.10 16 1.10 17 1.11 4 1.42
11 0.367 0.432 0.653- 20 1.10 19 1.10 21 1.10 5 1.42
12 0.615 0.616 0.402- 22 1.10 23 1.10 24 1.11 6 1.43
13 0.404 0.426 0.177- 25 1.10 26 1.10 27 1.10 7 1.43
14 0.520 0.199 0.345- 30 1.10 28 1.10 29 1.10 8 1.43
15 0.163 0.456 0.350- 33 1.10 31 1.11 32 1.11 9 1.43
16 0.276 0.771 0.509- 10 1.10
17 0.362 0.720 0.599- 10 1.11
18 0.422 0.782 0.501- 10 1.10
19 0.368 0.342 0.636- 11 1.10
20 0.380 0.441 0.725- 11 1.10
21 0.284 0.466 0.636- 11 1.10
22 0.707 0.618 0.403- 12 1.10
23 0.587 0.566 0.345- 12 1.10
24 0.584 0.702 0.394- 12 1.11
25 0.470 0.467 0.138- 13 1.10
26 0.403 0.337 0.160- 13 1.10
27 0.323 0.463 0.158- 13 1.10
28 0.561 0.210 0.280- 14 1.10
29 0.568 0.246 0.396- 14 1.10
30 0.520 0.110 0.363- 14 1.10
31 0.184 0.510 0.407- 15 1.11
32 0.168 0.508 0.289- 15 1.11
33 0.076 0.427 0.357- 15 1.10
34 0.279 0.024 0.469- 36 1.04
35 0.197 0.984 0.551- 36 1.04
36 0.269 0.962 0.516- 34 1.04 35 1.04
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
position of ions in fractional coordinates (direct lattice)
0.370582710 0.366475990 0.348874330
0.450920200 0.525628060 0.503762030
0.416643440 0.420275520 0.441358340
0.357427980 0.622228270 0.483763070
0.454009930 0.489365950 0.608431930
0.577483030 0.569750960 0.484847020
0.425931270 0.443302410 0.269413240
0.406898790 0.235139600 0.341248010
0.234525550 0.361237220 0.343825720
0.354655120 0.728200460 0.526291030
0.366828940 0.431509140 0.653222270
0.614955950 0.616167650 0.402398520
0.403580410 0.426093500 0.176950870
0.520375320 0.199396170 0.345056710
0.162886610 0.456497620 0.349590860
0.275809480 0.770590310 0.509283750
0.361825260 0.720346700 0.599488570
0.421803020 0.782034280 0.500735420
0.368082870 0.342049520 0.636288970
0.380321150 0.440957130 0.725497260
0.284193990 0.465889080 0.636323860
0.706862370 0.618254490 0.403168780
0.586915650 0.566251320 0.344800880
0.584213310 0.702380160 0.394062560
0.469501670 0.467314140 0.137974000
0.402622530 0.336776450 0.159731800
0.322576840 0.462738570 0.158322190
0.560774160 0.210103700 0.279577380
0.567644000 0.246163720 0.395865510
0.520403370 0.110386540 0.362869300
0.183665390 0.509526550 0.407480060
0.168203120 0.508177460 0.288708470
0.076484160 0.426678040 0.356638770
0.278911700 0.023783720 0.468724040
0.197037140 0.983837260 0.550523750
0.268859680 0.961621940 0.516074220
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.041666667 0.041666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.041667 0.041667 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 68
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 60 NGY = 60 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 160
support grid NGXF= 120 NGYF= 120 NGZF= 160
ions per type = 2 7 6 20 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 17.73 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. 19.57 19.57 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.329E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 99.0000 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 = 0.37E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 60.00 404.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.585871 1.107136 4.670129 0.343245
Thomas-Fermi vector in A = 1.632131
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 18
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04166667 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.04166667 0.04166667 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.37058271 0.36647599 0.34887433
0.45092020 0.52562806 0.50376203
0.41664344 0.42027552 0.44135834
0.35742798 0.62222827 0.48376307
0.45400993 0.48936595 0.60843193
0.57748303 0.56975096 0.48484702
0.42593127 0.44330241 0.26941324
0.40689879 0.23513960 0.34124801
0.23452555 0.36123722 0.34382572
0.35465512 0.72820046 0.52629103
0.36682894 0.43150914 0.65322227
0.61495595 0.61616765 0.40239852
0.40358041 0.42609350 0.17695087
0.52037532 0.19939617 0.34505671
0.16288661 0.45649762 0.34959086
0.27580948 0.77059031 0.50928375
0.36182526 0.72034670 0.59948857
0.42180302 0.78203428 0.50073542
0.36808287 0.34204952 0.63628897
0.38032115 0.44095713 0.72549726
0.28419399 0.46588908 0.63632386
0.70686237 0.61825449 0.40316878
0.58691565 0.56625132 0.34480088
0.58421331 0.70238016 0.39406256
0.46950167 0.46731414 0.13797400
0.40262253 0.33677645 0.15973180
0.32257684 0.46273857 0.15832219
0.56077416 0.21010370 0.27957738
0.56764400 0.24616372 0.39586551
0.52040337 0.11038654 0.36286930
0.18366539 0.50952655 0.40748006
0.16820312 0.50817746 0.28870847
0.07648416 0.42667804 0.35663877
0.27891170 0.02378372 0.46872404
0.19703714 0.98383726 0.55052375
0.26885968 0.96162194 0.51607422
position of ions in cartesian coordinates (Angst):
4.44699252 4.39771188 5.23311495
5.41104240 6.30753672 7.55643045
4.99972128 5.04330624 6.62037510
4.28913576 7.46673924 7.25644605
5.44811916 5.87239140 9.12647895
6.92979636 6.83701152 7.27270530
5.11117524 5.31962892 4.04119860
4.88278548 2.82167520 5.11872015
2.81430660 4.33484664 5.15738580
4.25586144 8.73840552 7.89436545
4.40194728 5.17810968 9.79833405
7.37947140 7.39401180 6.03597780
4.84296492 5.11312200 2.65426305
6.24450384 2.39275404 5.17585065
1.95463932 5.47797144 5.24386290
3.30971376 9.24708372 7.63925625
4.34190312 8.64416040 8.99232855
5.06163624 9.38441136 7.51103130
4.41699444 4.10459424 9.54433455
4.56385380 5.29148556 10.88245890
3.41032788 5.59066896 9.54485790
8.48234844 7.41905388 6.04753170
7.04298780 6.79501584 5.17201320
7.01055972 8.42856192 5.91093840
5.63402004 5.60776968 2.06961000
4.83147036 4.04131740 2.39597700
3.87092208 5.55286284 2.37483285
6.72928992 2.52124440 4.19366070
6.81172800 2.95396464 5.93798265
6.24484044 1.32463848 5.44303950
2.20398468 6.11431860 6.11220090
2.01843744 6.09812952 4.33062705
0.91780992 5.12013648 5.34958155
3.34694040 0.28540464 7.03086060
2.36444568 11.80604712 8.25785625
3.22631616 11.53946328 7.74111330
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 24
IXMIN= -20 IYMIN= -20 IZMIN= -24
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 155970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 49
(NGX =120 NGY =120 NGZ =160)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 99.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2425
Maximum index for augmentation-charges 1104 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.7882181E+03 (-0.2869861E+04)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -8879.91964364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.63500190
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.00608192
eigenvalues EBANDS = -620.55993250
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.21813229 eV
energy without entropy = 788.21205038 energy(sigma->0) = 788.21610499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7549031E+03 (-0.7128285E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -8879.91964364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.63500190
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.01862809
eigenvalues EBANDS = -1375.43835228
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.31500252 eV
energy without entropy = 33.33363061 energy(sigma->0) = 33.32121188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2384167E+03 (-0.2372736E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -8879.91964364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.63500190
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05567360
eigenvalues EBANDS = -1613.81802753
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.10171825 eV
energy without entropy = -205.04604465 energy(sigma->0) = -205.08316039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1362139E+02 (-0.1356805E+02)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -8879.91964364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.63500190
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641780
eigenvalues EBANDS = -1627.43867492
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.72310984 eV
energy without entropy = -218.66669204 energy(sigma->0) = -218.70430391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3373449E+00 (-0.3371111E+00)
number of electron 99.0000045 magnetization
augmentation part 6.3916643 magnetization
Broyden mixing:
rms(total) = 0.28657E+01 rms(broyden)= 0.28622E+01
rms(prec ) = 0.32122E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -8879.91964364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.63500190
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641879
eigenvalues EBANDS = -1627.77601883
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.06045475 eV
energy without entropy = -219.00403595 energy(sigma->0) = -219.04164848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1731620E+02 (-0.4696053E+01)
number of electron 99.0000038 magnetization
augmentation part 5.5410196 magnetization
Broyden mixing:
rms(total) = 0.14123E+01 rms(broyden)= 0.14119E+01
rms(prec ) = 0.15255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
1.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9090.64424010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.75117505
PAW double counting = 5541.52656772 -5526.46103437
entropy T*S EENTRO = -0.05641868
eigenvalues EBANDS = -1409.10603900
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.74425912 eV
energy without entropy = -201.68784044 energy(sigma->0) = -201.72545289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2430468E+01 (-0.4933706E+00)
number of electron 99.0000037 magnetization
augmentation part 5.4046368 magnetization
Broyden mixing:
rms(total) = 0.62640E+00 rms(broyden)= 0.62627E+00
rms(prec ) = 0.68626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.2223 1.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9182.21932992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03336108
PAW double counting = 7861.57212867 -7846.88347525
entropy T*S EENTRO = -0.05641867
eigenvalues EBANDS = -1320.00578685
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.31379068 eV
energy without entropy = -199.25737201 energy(sigma->0) = -199.29498446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.6639942E+00 (-0.1213179E+00)
number of electron 99.0000038 magnetization
augmentation part 5.4611423 magnetization
Broyden mixing:
rms(total) = 0.14747E+00 rms(broyden)= 0.14740E+00
rms(prec ) = 0.19433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
2.2384 1.1826 1.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9229.66490871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71309277
PAW double counting = 9318.28512997 -9303.57232071
entropy T*S EENTRO = -0.05594408
eigenvalues EBANDS = -1274.60057602
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.64979652 eV
energy without entropy = -198.59385245 energy(sigma->0) = -198.63114850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1127640E+00 (-0.1772323E-01)
number of electron 99.0000037 magnetization
augmentation part 5.4251756 magnetization
Broyden mixing:
rms(total) = 0.65016E-01 rms(broyden)= 0.64977E-01
rms(prec ) = 0.10512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
2.3061 1.8839 1.0494 1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9255.83505775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85229506
PAW double counting = 9570.61130316 -9556.00922198
entropy T*S EENTRO = -0.04804769
eigenvalues EBANDS = -1249.35403357
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.53703250 eV
energy without entropy = -198.48898481 energy(sigma->0) = -198.52101660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3724307E-01 (-0.9128256E-02)
number of electron 99.0000037 magnetization
augmentation part 5.4191373 magnetization
Broyden mixing:
rms(total) = 0.50773E-01 rms(broyden)= 0.50674E-01
rms(prec ) = 0.84313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
2.2701 1.8627 1.0254 1.0254 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9271.23923045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20481372
PAW double counting = 9564.67855453 -9550.04546226
entropy T*S EENTRO = -0.02199857
eigenvalues EBANDS = -1234.32219667
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.49978943 eV
energy without entropy = -198.47779086 energy(sigma->0) = -198.49245658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.4525241E-02 (-0.1338886E-02)
number of electron 99.0000037 magnetization
augmentation part 5.4154623 magnetization
Broyden mixing:
rms(total) = 0.43711E-01 rms(broyden)= 0.43666E-01
rms(prec ) = 0.72330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.2232 1.8186 0.9554 0.9554 0.6870 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9272.59803319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20319204
PAW double counting = 9555.03964855 -9540.40402334
entropy T*S EENTRO = -0.02157771
eigenvalues EBANDS = -1232.96020080
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.49526419 eV
energy without entropy = -198.47368648 energy(sigma->0) = -198.48807162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.5293134E-02 (-0.1346277E-02)
number of electron 99.0000037 magnetization
augmentation part 5.4246570 magnetization
Broyden mixing:
rms(total) = 0.25365E-01 rms(broyden)= 0.25346E-01
rms(prec ) = 0.55966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
2.3973 2.3973 1.1640 1.1640 1.0499 1.0499 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9275.88596934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19034167
PAW double counting = 9540.53519732 -9525.88203599
entropy T*S EENTRO = -0.01795846
eigenvalues EBANDS = -1229.67527652
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.48997106 eV
energy without entropy = -198.47201260 energy(sigma->0) = -198.48398491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2553818E-01 (-0.7959546E-02)
number of electron 99.0000038 magnetization
augmentation part 5.3902778 magnetization
Broyden mixing:
rms(total) = 0.31040E+00 rms(broyden)= 0.30947E+00
rms(prec ) = 0.40574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
2.5101 2.5101 1.2962 1.0991 0.9029 0.9029 0.4371 0.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9290.98139192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41253700
PAW double counting = 9523.72607570 -9509.06597818
entropy T*S EENTRO = -0.06321957
eigenvalues EBANDS = -1214.78926253
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.51550924 eV
energy without entropy = -198.45228967 energy(sigma->0) = -198.49443605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.3509045E-01 (-0.2058519E-02)
number of electron 99.0000038 magnetization
augmentation part 5.4008501 magnetization
Broyden mixing:
rms(total) = 0.20416E+00 rms(broyden)= 0.20410E+00
rms(prec ) = 0.26757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
2.5298 2.5298 1.2797 0.9838 0.9838 0.7265 0.5201 0.2014 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9292.07462954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40903509
PAW double counting = 9501.60022881 -9486.93481795
entropy T*S EENTRO = -0.05442002
eigenvalues EBANDS = -1213.67154544
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.48041879 eV
energy without entropy = -198.42599877 energy(sigma->0) = -198.46227878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4457618E-02 (-0.8381397E-03)
number of electron 99.0000038 magnetization
augmentation part 5.4102481 magnetization
Broyden mixing:
rms(total) = 0.10837E+00 rms(broyden)= 0.10811E+00
rms(prec ) = 0.14187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.8680 2.4731 1.3162 1.3162 0.9120 0.9120 0.7320 0.7320 0.2726 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9291.97192601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40397910
PAW double counting = 9492.93909314 -9478.27409528
entropy T*S EENTRO = -0.04122012
eigenvalues EBANDS = -1213.77752225
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.47596117 eV
energy without entropy = -198.43474105 energy(sigma->0) = -198.46222113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9019709E-02 (-0.1507149E-02)
number of electron 99.0000037 magnetization
augmentation part 5.4198533 magnetization
Broyden mixing:
rms(total) = 0.24073E-01 rms(broyden)= 0.21739E-01
rms(prec ) = 0.31673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
3.3522 2.1660 2.1660 1.2987 0.9684 0.9684 0.7810 0.7810 0.6096 0.2733
0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9296.05035512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45583185
PAW double counting = 9492.90009802 -9478.22569189
entropy T*S EENTRO = -0.01767706
eigenvalues EBANDS = -1209.79291695
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.48498088 eV
energy without entropy = -198.46730382 energy(sigma->0) = -198.47908853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1062862E-01 (-0.1857017E-03)
number of electron 99.0000037 magnetization
augmentation part 5.4211423 magnetization
Broyden mixing:
rms(total) = 0.30046E-01 rms(broyden)= 0.29933E-01
rms(prec ) = 0.39829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
3.7986 2.5262 2.1114 1.4200 1.0850 1.0850 0.8487 0.8487 0.6997 0.6997
0.2697 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9299.20843283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47417594
PAW double counting = 9502.37370116 -9487.69367385
entropy T*S EENTRO = -0.01612172
eigenvalues EBANDS = -1206.67098846
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.49560950 eV
energy without entropy = -198.47948777 energy(sigma->0) = -198.49023559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5265332E-02 (-0.1160029E-03)
number of electron 99.0000037 magnetization
augmentation part 5.4196386 magnetization
Broyden mixing:
rms(total) = 0.14994E-01 rms(broyden)= 0.14984E-01
rms(prec ) = 0.19874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
5.4069 2.6159 2.1164 1.7676 0.8682 0.8682 1.1331 1.1331 1.0003 0.6957
0.6957 0.2704 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9301.36763637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47220486
PAW double counting = 9507.64373703 -9492.96480127
entropy T*S EENTRO = -0.01932979
eigenvalues EBANDS = -1204.51077956
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.50087483 eV
energy without entropy = -198.48154505 energy(sigma->0) = -198.49443157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3676692E-02 (-0.4927408E-04)
number of electron 99.0000037 magnetization
augmentation part 5.4182538 magnetization
Broyden mixing:
rms(total) = 0.43188E-02 rms(broyden)= 0.42099E-02
rms(prec ) = 0.61773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
5.6534 2.6546 2.2433 1.6964 1.2047 1.1488 1.1488 0.8835 0.8835 0.8412
0.8412 0.6604 0.2704 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9302.62181699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47085656
PAW double counting = 9510.23644949 -9495.55709380
entropy T*S EENTRO = -0.02183091
eigenvalues EBANDS = -1203.25684613
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.50455152 eV
energy without entropy = -198.48272062 energy(sigma->0) = -198.49727455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3183486E-02 (-0.4338865E-04)
number of electron 99.0000037 magnetization
augmentation part 5.4177104 magnetization
Broyden mixing:
rms(total) = 0.71168E-02 rms(broyden)= 0.71128E-02
rms(prec ) = 0.95140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
6.2508 2.8264 2.3473 1.4842 1.4842 1.5540 0.8786 0.8786 1.0290 1.0290
0.8161 0.8161 0.6954 0.2704 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9302.93949767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47065327
PAW double counting = 9510.96393731 -9496.28592481
entropy T*S EENTRO = -0.02065873
eigenvalues EBANDS = -1202.94197464
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.50773501 eV
energy without entropy = -198.48707628 energy(sigma->0) = -198.50084877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1216080E-02 (-0.8540972E-05)
number of electron 99.0000037 magnetization
augmentation part 5.4178933 magnetization
Broyden mixing:
rms(total) = 0.48405E-02 rms(broyden)= 0.48388E-02
rms(prec ) = 0.64978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
6.8393 3.1260 2.3820 1.6278 1.6278 1.5819 1.1864 0.9086 0.9086 0.9808
0.9808 0.9373 0.7541 0.7046 0.2704 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9303.11634649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46625800
PAW double counting = 9511.93027304 -9497.25140653
entropy T*S EENTRO = -0.02114060
eigenvalues EBANDS = -1202.76231877
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.50895109 eV
energy without entropy = -198.48781049 energy(sigma->0) = -198.50190422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1006384E-02 (-0.9294726E-05)
number of electron 99.0000037 magnetization
augmentation part 5.4174506 magnetization
Broyden mixing:
rms(total) = 0.16667E-02 rms(broyden)= 0.16085E-02
rms(prec ) = 0.22528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
7.3850 3.9146 2.2557 2.2557 2.0307 1.1515 1.1515 0.8913 0.8913 1.1423
1.1423 0.9988 0.8062 0.8062 0.6865 0.2704 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9303.23486512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46363958
PAW double counting = 9511.87963892 -9497.20143907
entropy T*S EENTRO = -0.02243065
eigenvalues EBANDS = -1202.64023139
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.50995747 eV
energy without entropy = -198.48752682 energy(sigma->0) = -198.50248059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6028174E-03 (-0.3080740E-05)
number of electron 99.0000037 magnetization
augmentation part 5.4174525 magnetization
Broyden mixing:
rms(total) = 0.21839E-02 rms(broyden)= 0.21794E-02
rms(prec ) = 0.28522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6887
7.8178 4.3019 2.3803 2.3803 1.6178 1.6178 1.3395 1.1595 1.1595 0.8962
0.8962 0.9573 0.9573 0.9764 0.7650 0.6994 0.2704 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9303.24371300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46132939
PAW double counting = 9511.01174969 -9496.33341198
entropy T*S EENTRO = -0.02259548
eigenvalues EBANDS = -1202.62964917
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.51056029 eV
energy without entropy = -198.48796481 energy(sigma->0) = -198.50302846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3154663E-03 (-0.1620455E-05)
number of electron 99.0000037 magnetization
augmentation part 5.4175237 magnetization
Broyden mixing:
rms(total) = 0.15097E-02 rms(broyden)= 0.15095E-02
rms(prec ) = 0.19887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7583
8.0994 5.0221 2.5957 2.5957 1.9517 1.9517 1.1323 1.1323 1.1925 1.1925
0.8919 0.8919 0.9599 0.9599 0.8745 0.7944 0.6948 0.2704 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9303.25748438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46135249
PAW double counting = 9510.74546565 -9496.06695566
entropy T*S EENTRO = -0.02245995
eigenvalues EBANDS = -1202.61652418
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.51087576 eV
energy without entropy = -198.48841581 energy(sigma->0) = -198.50338911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1564060E-03 (-0.1176917E-05)
number of electron 99.0000037 magnetization
augmentation part 5.4176277 magnetization
Broyden mixing:
rms(total) = 0.47644E-03 rms(broyden)= 0.46991E-03
rms(prec ) = 0.61731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7782
8.1871 5.3827 2.6528 2.6528 2.0783 2.0783 1.4870 1.1916 1.1916 0.8938
0.8938 0.9793 0.9793 1.0942 1.0335 0.8100 0.8100 0.6949 0.2704 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9303.25592323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46114261
PAW double counting = 9510.50176266 -9495.82313822
entropy T*S EENTRO = -0.02222400
eigenvalues EBANDS = -1202.61838225
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.51103216 eV
energy without entropy = -198.48880817 energy(sigma->0) = -198.50362416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.5589435E-04 (-0.3752375E-06)
number of electron 99.0000037 magnetization
augmentation part 5.4177044 magnetization
Broyden mixing:
rms(total) = 0.37500E-03 rms(broyden)= 0.36931E-03
rms(prec ) = 0.50073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8285
8.4869 5.9763 3.1388 2.4911 2.4911 1.7018 1.7018 1.4611 1.1396 1.1396
0.8930 0.8930 1.0774 1.0774 0.9648 0.9648 0.8160 0.8160 0.6950 0.2704
0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9303.27016789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46140976
PAW double counting = 9510.62001029 -9495.94135392
entropy T*S EENTRO = -0.02207922
eigenvalues EBANDS = -1202.60463735
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.51108806 eV
energy without entropy = -198.48900884 energy(sigma->0) = -198.50372832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3085359E-04 (-0.2280449E-06)
number of electron 99.0000037 magnetization
augmentation part 5.4177312 magnetization
Broyden mixing:
rms(total) = 0.69557E-03 rms(broyden)= 0.69465E-03
rms(prec ) = 0.91114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8048
8.5820 6.0122 3.3214 2.5860 2.3190 1.6127 1.6127 1.6388 1.1933 1.1933
0.8939 0.8939 1.1012 1.1012 0.9490 0.9490 0.9025 0.8736 0.8021 0.6947
0.2704 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9303.28472223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46178331
PAW double counting = 9510.79436810 -9496.11568378
entropy T*S EENTRO = -0.02200459
eigenvalues EBANDS = -1202.59058999
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.51111891 eV
energy without entropy = -198.48911432 energy(sigma->0) = -198.50378405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8244347E-05 (-0.8729250E-07)
number of electron 99.0000037 magnetization
augmentation part 5.4177312 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5304.39080456
-Hartree energ DENC = -9303.28727359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46172879
PAW double counting = 9510.76298104 -9496.08428709
entropy T*S EENTRO = -0.02204716
eigenvalues EBANDS = -1202.58795940
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.51112715 eV
energy without entropy = -198.48908000 energy(sigma->0) = -198.50377810
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -93.5844 2 -93.5608 3 -79.9254 4 -79.7915 5 -79.6499
6 -79.7184 7 -79.7453 8 -79.6608 9 -79.6957 10 -58.7294
11 -58.9184 12 -58.8782 13 -58.9959 14 -58.9326 15 -58.8916
16 -40.9012 17 -41.0294 18 -40.9396 19 -41.1087 20 -41.1617
21 -41.1982 22 -41.1378 23 -41.0441 24 -41.1278 25 -41.2731
26 -41.2746 27 -41.2369 28 -41.1752 29 -41.1970 30 -41.2009
31 -41.0558 32 -41.1333 33 -41.1510 34 -42.7834 35 -42.8380
36 -73.0929
E-fermi : -5.4539 XC(G=0): -1.9136 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2064 2.00000
2 -24.9308 2.00000
3 -24.2499 2.00000
4 -24.2412 2.00000
5 -24.2259 2.00000
6 -24.1988 2.00000
7 -23.7579 2.00000
8 -19.8994 2.00000
9 -16.6110 2.00000
10 -16.4505 2.00000
11 -16.1154 2.00000
12 -15.9370 2.00000
13 -15.8224 2.00000
14 -15.8197 2.00000
15 -13.3404 2.00000
16 -12.2086 2.00000
17 -11.4723 2.00000
18 -11.3314 2.00000
19 -11.2153 2.00000
20 -11.0390 2.00000
21 -11.0027 2.00000
22 -10.7100 2.00000
23 -10.3302 2.00000
24 -10.2833 2.00000
25 -10.2047 2.00000
26 -10.0876 2.00000
27 -10.0419 2.00000
28 -9.9285 2.00000
29 -9.8952 2.00000
30 -9.8671 2.00000
31 -9.7978 2.00000
32 -9.6992 2.00000
33 -9.6373 2.00000
34 -9.5912 2.00000
35 -7.9865 2.00000
36 -7.9643 2.00000
37 -7.3811 2.00000
38 -7.2493 2.00000
39 -6.7943 2.00000
40 -6.7710 2.00000
41 -6.6841 2.00000
42 -6.6072 2.00000
43 -6.4306 2.00000
44 -6.1582 2.00001
45 -6.1331 2.00002
46 -6.0143 2.00054
47 -5.9446 2.00284
48 -5.6891 2.07013
49 -5.6108 1.97193
50 -5.4487 0.95597
51 -0.3488 -0.00000
52 0.2174 0.00000
53 0.3917 0.00000
54 0.5068 0.00000
55 0.6000 0.00000
56 0.6653 0.00000
57 0.8090 0.00000
58 1.0285 0.00000
59 1.1835 0.00000
60 1.2895 0.00000
61 1.3846 0.00000
62 1.4092 0.00000
63 1.4648 0.00000
64 1.5327 0.00000
65 1.5727 0.00000
66 1.7595 0.00000
67 1.7805 0.00000
68 1.7984 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2063 2.00000
2 -24.9306 2.00000
3 -24.2499 2.00000
4 -24.2411 2.00000
5 -24.2259 2.00000
6 -24.1988 2.00000
7 -23.7578 2.00000
8 -19.8993 2.00000
9 -16.6110 2.00000
10 -16.4504 2.00000
11 -16.1154 2.00000
12 -15.9370 2.00000
13 -15.8223 2.00000
14 -15.8197 2.00000
15 -13.3404 2.00000
16 -12.2084 2.00000
17 -11.4723 2.00000
18 -11.3312 2.00000
19 -11.2152 2.00000
20 -11.0389 2.00000
21 -11.0025 2.00000
22 -10.7098 2.00000
23 -10.3301 2.00000
24 -10.2832 2.00000
25 -10.2045 2.00000
26 -10.0885 2.00000
27 -10.0409 2.00000
28 -9.9283 2.00000
29 -9.8950 2.00000
30 -9.8669 2.00000
31 -9.7977 2.00000
32 -9.6990 2.00000
33 -9.6365 2.00000
34 -9.5916 2.00000
35 -7.9863 2.00000
36 -7.9640 2.00000
37 -7.3806 2.00000
38 -7.2493 2.00000
39 -6.7937 2.00000
40 -6.7712 2.00000
41 -6.6841 2.00000
42 -6.6074 2.00000
43 -6.4308 2.00000
44 -6.1581 2.00001
45 -6.1329 2.00002
46 -6.0137 2.00055
47 -5.9444 2.00286
48 -5.6890 2.07011
49 -5.6106 1.97142
50 -5.4485 0.95432
51 -0.2265 -0.00000
52 0.0546 0.00000
53 0.3585 0.00000
54 0.5406 0.00000
55 0.5857 0.00000
56 0.6836 0.00000
57 0.8625 0.00000
58 0.9279 0.00000
59 1.0026 0.00000
60 1.0933 0.00000
61 1.2881 0.00000
62 1.4763 0.00000
63 1.5261 0.00000
64 1.6558 0.00000
65 1.7442 0.00000
66 1.7744 0.00000
67 1.8090 0.00000
68 1.8661 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2062 2.00000
2 -24.9306 2.00000
3 -24.2499 2.00000
4 -24.2412 2.00000
5 -24.2258 2.00000
6 -24.1987 2.00000
7 -23.7578 2.00000
8 -19.8993 2.00000
9 -16.6110 2.00000
10 -16.4504 2.00000
11 -16.1154 2.00000
12 -15.9369 2.00000
13 -15.8223 2.00000
14 -15.8197 2.00000
15 -13.3404 2.00000
16 -12.2084 2.00000
17 -11.4723 2.00000
18 -11.3311 2.00000
19 -11.2157 2.00000
20 -11.0394 2.00000
21 -11.0016 2.00000
22 -10.7096 2.00000
23 -10.3302 2.00000
24 -10.2832 2.00000
25 -10.2048 2.00000
26 -10.0892 2.00000
27 -10.0413 2.00000
28 -9.9277 2.00000
29 -9.8945 2.00000
30 -9.8671 2.00000
31 -9.7975 2.00000
32 -9.6987 2.00000
33 -9.6373 2.00000
34 -9.5913 2.00000
35 -7.9864 2.00000
36 -7.9639 2.00000
37 -7.3767 2.00000
38 -7.2557 2.00000
39 -6.7937 2.00000
40 -6.7729 2.00000
41 -6.6851 2.00000
42 -6.5962 2.00000
43 -6.4401 2.00000
44 -6.1511 2.00001
45 -6.1328 2.00002
46 -6.0111 2.00059
47 -5.9481 2.00264
48 -5.6889 2.07010
49 -5.6129 1.97751
50 -5.4480 0.95027
51 -0.1836 -0.00000
52 -0.0652 0.00000
53 0.4284 0.00000
54 0.5153 0.00000
55 0.5447 0.00000
56 0.6923 0.00000
57 0.9256 0.00000
58 0.9866 0.00000
59 1.0526 0.00000
60 1.0745 0.00000
61 1.2330 0.00000
62 1.4440 0.00000
63 1.6320 0.00000
64 1.6832 0.00000
65 1.6940 0.00000
66 1.8409 0.00000
67 1.8445 0.00000
68 1.8988 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2062 2.00000
2 -24.9305 2.00000
3 -24.2498 2.00000
4 -24.2410 2.00000
5 -24.2258 2.00000
6 -24.1986 2.00000
7 -23.7577 2.00000
8 -19.8992 2.00000
9 -16.6110 2.00000
10 -16.4503 2.00000
11 -16.1154 2.00000
12 -15.9368 2.00000
13 -15.8223 2.00000
14 -15.8197 2.00000
15 -13.3404 2.00000
16 -12.2083 2.00000
17 -11.4723 2.00000
18 -11.3308 2.00000
19 -11.2156 2.00000
20 -11.0393 2.00000
21 -11.0014 2.00000
22 -10.7093 2.00000
23 -10.3303 2.00000
24 -10.2832 2.00000
25 -10.2046 2.00000
26 -10.0902 2.00000
27 -10.0404 2.00000
28 -9.9277 2.00000
29 -9.8943 2.00000
30 -9.8670 2.00000
31 -9.7975 2.00000
32 -9.6986 2.00000
33 -9.6366 2.00000
34 -9.5918 2.00000
35 -7.9862 2.00000
36 -7.9638 2.00000
37 -7.3765 2.00000
38 -7.2559 2.00000
39 -6.7935 2.00000
40 -6.7725 2.00000
41 -6.6851 2.00000
42 -6.5964 2.00000
43 -6.4404 2.00000
44 -6.1509 2.00001
45 -6.1324 2.00002
46 -6.0106 2.00060
47 -5.9478 2.00265
48 -5.6887 2.07006
49 -5.6126 1.97681
50 -5.4478 0.94799
51 -0.1163 0.00000
52 0.1145 0.00000
53 0.2400 0.00000
54 0.3204 0.00000
55 0.5207 0.00000
56 0.6568 0.00000
57 0.8506 0.00000
58 0.9393 0.00000
59 1.1042 0.00000
60 1.1294 0.00000
61 1.2064 0.00000
62 1.3756 0.00000
63 1.5717 0.00000
64 1.6713 0.00000
65 1.7398 0.00000
66 1.8485 0.00000
67 1.9477 0.00000
68 2.0048 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.606 27.361 0.001 0.005 0.001 0.001 0.009 0.002
27.361 38.189 0.001 0.007 0.001 0.002 0.013 0.003
0.001 0.001 4.346 0.001 0.001 8.108 0.001 0.002
0.005 0.007 0.001 4.346 0.001 0.001 8.107 0.001
0.001 0.001 0.001 0.001 4.346 0.002 0.001 8.108
0.001 0.002 8.108 0.001 0.002 15.136 0.002 0.004
0.009 0.013 0.001 8.107 0.001 0.002 15.134 0.002
0.002 0.003 0.002 0.001 8.108 0.004 0.002 15.135
total augmentation occupancy for first ion, spin component: 1
13.091 -6.958 -0.045 0.235 0.042 0.023 -0.080 -0.014
-6.958 3.868 0.031 -0.184 -0.031 -0.016 0.054 0.009
-0.045 0.031 6.067 0.081 0.277 -2.006 -0.038 -0.139
0.235 -0.184 0.081 5.848 0.118 -0.038 -1.908 -0.054
0.042 -0.031 0.277 0.118 6.021 -0.138 -0.054 -1.974
0.023 -0.016 -2.006 -0.038 -0.138 0.687 0.015 0.057
-0.080 0.054 -0.038 -1.908 -0.054 0.015 0.646 0.021
-0.014 0.009 -0.139 -0.054 -1.974 0.057 0.021 0.673
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.07006 17.07006 17.07006
Ewald 1589.85527 3430.13661 284.39371 -75.73195 383.60826 -216.21189
Hartree 2957.53477 4717.10873 1628.72908 -32.62074 380.46060 -118.32834
E(xc) -411.62680 -411.52591 -411.63161 -0.18612 -0.17726 -0.35087
Local -5653.99899 -9259.31933 -3017.16432 108.79669 -765.44709 323.54077
n-local -199.23098 -200.49641 -198.47745 -0.08834 0.60829 -1.82039
augment 38.83677 39.23436 38.84039 0.12394 -0.03145 0.63642
Kinetic 1655.16751 1661.79928 1651.60816 -0.51705 1.29345 12.80386
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3923822 -5.9926142 -6.6319796 -0.2235624 0.3147895 0.2695539
in kB -4.7415416 -4.4450141 -4.9192626 -0.1658271 0.2334947 0.1999412
external PRESSURE = -4.7019395 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.275E+02 0.554E+02 0.468E+02 -.278E+02 -.555E+02 -.485E+02 0.197E+00 0.256E-01 0.156E+01 0.661E-03 -.713E-03 0.118E-02
-.414E+02 -.163E+02 -.719E+02 0.414E+02 0.178E+02 0.727E+02 0.154E+00 -.146E+01 -.776E+00 -.114E-02 0.493E-03 0.438E-03
-.332E+02 0.123E+03 -.942E+02 0.362E+02 -.136E+03 0.104E+03 -.297E+01 0.128E+02 -.941E+01 -.808E-04 -.992E-03 0.207E-02
0.183E+03 -.130E+03 0.344E+02 -.205E+03 0.120E+03 -.580E+02 0.214E+02 0.102E+02 0.235E+02 -.273E-02 0.468E-02 0.776E-03
-.160E+03 0.338E+01 -.316E+03 0.191E+03 0.630E+01 0.332E+03 -.303E+02 -.970E+01 -.153E+02 -.605E-03 -.988E-04 0.198E-02
-.300E+03 -.595E+02 -.153E+03 0.321E+03 0.555E+02 0.181E+03 -.204E+02 0.411E+01 -.282E+02 0.840E-03 0.158E-02 0.959E-03
-.128E+03 -.137E+03 0.199E+03 0.148E+03 0.162E+03 -.186E+03 -.206E+02 -.244E+02 -.135E+02 0.913E-03 0.114E-02 -.139E-02
0.750E+02 0.284E+03 0.802E+02 -.103E+03 -.306E+03 -.839E+02 0.280E+02 0.218E+02 0.374E+01 0.427E-03 -.485E-02 0.123E-02
0.263E+03 0.187E+03 0.789E+02 -.275E+03 -.220E+03 -.827E+02 0.116E+02 0.329E+02 0.377E+01 -.247E-02 -.172E-02 0.585E-03
0.500E+02 -.198E+03 -.108E+03 -.507E+02 0.205E+03 0.111E+03 0.746E+00 -.698E+01 -.286E+01 -.248E-02 0.519E-02 0.287E-03
0.112E+03 0.101E+03 -.224E+03 -.116E+03 -.105E+03 0.228E+03 0.473E+01 0.349E+01 -.340E+01 -.150E-02 -.117E-02 0.144E-02
-.179E+03 -.120E+03 0.136E+03 0.181E+03 0.123E+03 -.142E+03 -.228E+01 -.244E+01 0.605E+01 0.116E-02 0.154E-02 -.123E-02
0.320E+01 -.822E+01 0.286E+03 -.433E+01 0.746E+01 -.293E+03 0.112E+01 0.747E+00 0.645E+01 0.158E-03 -.153E-03 -.270E-02
-.196E+03 0.156E+03 0.330E+02 0.202E+03 -.158E+03 -.327E+02 -.638E+01 0.226E+01 -.284E+00 0.167E-02 -.265E-02 0.972E-03
0.226E+03 -.989E+02 0.380E+02 -.230E+03 0.104E+03 -.373E+02 0.423E+01 -.537E+01 -.701E+00 -.290E-02 0.204E-02 0.749E-03
0.641E+02 -.413E+02 0.299E+00 -.688E+02 0.440E+02 -.153E+01 0.473E+01 -.276E+01 0.127E+01 -.264E-03 0.183E-02 0.954E-04
0.509E+01 -.282E+02 -.867E+02 -.471E+01 0.279E+02 0.921E+02 -.431E+00 0.402E+00 -.552E+01 -.405E-03 0.972E-03 -.105E-03
-.420E+02 -.652E+02 0.619E+01 0.461E+02 0.687E+02 -.805E+01 -.403E+01 -.340E+01 0.193E+01 -.815E-03 0.116E-02 0.200E-03
0.116E+02 0.765E+02 -.299E+02 -.116E+02 -.819E+02 0.287E+02 -.751E-01 0.544E+01 0.127E+01 -.228E-03 -.588E-03 0.136E-03
0.163E+01 0.484E+01 -.927E+02 -.822E+00 -.429E+01 0.982E+02 -.827E+00 -.574E+00 -.553E+01 -.146E-03 -.106E-03 0.270E-03
0.776E+02 -.824E+01 -.324E+02 -.827E+02 0.103E+02 0.312E+02 0.502E+01 -.205E+01 0.124E+01 -.388E-03 -.474E-04 0.201E-03
-.858E+02 -.170E+02 0.132E+02 0.913E+02 0.171E+02 -.132E+02 -.560E+01 -.135E+00 -.355E-01 0.466E-03 0.227E-03 -.781E-04
-.252E+02 0.479E+01 0.701E+02 0.235E+02 -.781E+01 -.745E+02 0.171E+01 0.303E+01 0.445E+01 0.195E-03 0.180E-03 -.305E-03
-.125E+02 -.789E+02 0.279E+02 0.107E+02 0.840E+02 -.285E+02 0.182E+01 -.518E+01 0.663E+00 -.522E-04 0.652E-03 -.102E-03
-.473E+02 -.304E+02 0.735E+02 0.513E+02 0.329E+02 -.765E+02 -.404E+01 -.253E+01 0.301E+01 0.208E-03 0.115E-03 -.447E-03
-.246E+00 0.605E+02 0.670E+02 0.181E+00 -.659E+02 -.684E+02 0.666E-01 0.543E+01 0.136E+01 0.222E-04 -.328E-03 -.462E-03
0.562E+02 -.294E+02 0.644E+02 -.611E+02 0.316E+02 -.659E+02 0.491E+01 -.222E+01 0.144E+01 -.219E-03 0.142E-03 -.475E-03
-.573E+02 0.214E+02 0.676E+02 0.598E+02 -.207E+02 -.725E+02 -.246E+01 -.636E+00 0.497E+01 0.310E-03 -.416E-03 -.558E-04
-.685E+02 0.475E+01 -.382E+02 0.714E+02 -.199E+01 0.420E+02 -.290E+01 -.281E+01 -.388E+01 0.255E-03 -.456E-03 0.251E-03
-.252E+02 0.770E+02 -.726E+01 0.252E+02 -.824E+02 0.861E+01 -.274E-02 0.547E+01 -.137E+01 -.812E-04 -.596E-03 0.323E-03
0.387E+02 -.448E+02 -.384E+02 -.374E+02 0.480E+02 0.427E+02 -.124E+01 -.328E+01 -.439E+01 -.354E-03 0.545E-03 0.404E-03
0.367E+02 -.496E+02 0.655E+02 -.364E+02 0.527E+02 -.700E+02 -.280E+00 -.313E+01 0.454E+01 -.417E-03 0.536E-03 -.214E-03
0.862E+02 0.122E+02 0.944E+00 -.914E+02 -.141E+02 -.405E+00 0.530E+01 0.180E+01 -.546E+00 -.631E-03 0.363E-04 0.125E-03
0.355E+01 -.368E+02 0.360E+02 -.272E+01 0.417E+02 -.408E+02 -.103E+01 -.487E+01 0.479E+01 -.553E-03 -.294E-02 0.283E-02
0.660E+02 -.170E+02 -.457E+02 -.715E+02 0.187E+02 0.491E+02 0.560E+01 -.156E+01 -.353E+01 0.322E-02 -.980E-03 -.190E-02
0.383E+02 -.628E+01 -.584E+02 -.189E+02 -.185E+02 0.641E+02 -.193E+02 0.248E+02 -.544E+01 -.102E-02 0.743E-03 -.409E-04
-----------------------------------------------------------------------------------------------
0.238E+02 -.492E+02 0.288E+02 0.924E-13 -.675E-13 0.853E-13 -.238E+02 0.491E+02 -.288E+02 -.898E-02 0.501E-02 0.799E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.44699 4.39771 5.23311 -0.083629 -0.122705 -0.122156
5.41104 6.30754 7.55643 0.105231 0.002425 0.082188
4.99972 5.04331 6.62038 -0.031828 -0.081642 -0.013521
4.28914 7.46674 7.25645 -0.200469 -0.044349 -0.118369
5.44812 5.87239 9.12648 0.117692 -0.011045 0.127683
6.92980 6.83701 7.27271 0.188990 0.042629 -0.049951
5.11118 5.31963 4.04120 0.077759 0.112767 0.000415
4.88279 2.82168 5.11872 -0.114076 0.037325 0.049205
2.81431 4.33485 5.15739 -0.134933 0.081359 0.043183
4.25586 8.73841 7.89437 0.071612 -0.024401 -0.066728
4.40195 5.17811 9.79833 -0.022189 -0.017150 0.056475
7.37947 7.39401 6.03598 0.014582 0.030937 -0.082450
4.84296 5.11312 2.65426 -0.016318 -0.006960 -0.065084
6.24450 2.39275 5.17585 -0.059384 -0.010452 0.003395
1.95464 5.47797 5.24386 0.009199 0.054942 0.000413
3.30971 9.24708 7.63926 0.034319 -0.062602 0.037310
4.34190 8.64416 8.99233 -0.050731 0.070503 -0.077699
5.06164 9.38441 7.51103 0.006821 0.033637 0.075766
4.41699 4.10459 9.54433 -0.009854 0.025522 0.008098
4.56385 5.29149 10.88246 -0.017637 -0.023278 -0.074849
3.41033 5.59067 9.54486 -0.023360 -0.014108 0.023812
8.48235 7.41905 6.04753 -0.117438 -0.030125 0.060281
7.04299 6.79502 5.17201 0.012419 0.018964 0.034302
7.01056 8.42856 5.91094 0.006372 -0.060263 0.026303
5.63402 5.60777 2.06961 -0.022506 -0.007697 0.048007
4.83147 4.04132 2.39598 0.002251 -0.018383 -0.019353
3.87092 5.55286 2.37483 0.008950 -0.009361 -0.014323
6.72929 2.52124 4.19366 0.054477 -0.023558 0.036868
6.81173 2.95396 5.93798 0.037607 -0.055115 -0.014598
6.24484 1.32464 5.44304 0.061358 0.052461 -0.021192
2.20398 6.11432 6.11220 0.005675 -0.062734 -0.054392
2.01844 6.09813 4.33063 0.021625 -0.063624 0.054826
0.91781 5.12014 5.34958 0.104899 -0.028126 -0.006823
3.34694 0.28540 7.03086 -0.191596 0.080204 -0.060538
2.36445 11.80605 8.25786 0.017941 0.115390 -0.168306
3.22632 11.53946 7.74111 0.136170 0.018610 0.261802
-----------------------------------------------------------------------------------
total drift: -0.017396 -0.029172 0.009064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.5111271548 eV
energy without entropy= -198.4890799972 energy(sigma->0) = -198.50377810
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.5 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.633 0.983 0.496 2.112
2 0.634 0.990 0.504 2.127
3 1.230 2.999 0.005 4.233
4 1.238 2.941 0.012 4.192
5 1.236 2.948 0.012 4.197
6 1.238 2.941 0.012 4.190
7 1.239 2.938 0.012 4.189
8 1.238 2.941 0.012 4.191
9 1.237 2.939 0.012 4.189
10 0.671 1.444 0.040 2.156
11 0.666 1.448 0.041 2.154
12 0.666 1.446 0.040 2.151
13 0.666 1.449 0.040 2.155
14 0.667 1.447 0.040 2.154
15 0.665 1.444 0.039 2.149
16 0.163 0.002 0.000 0.165
17 0.165 0.002 0.000 0.168
18 0.166 0.002 0.000 0.168
19 0.166 0.002 0.000 0.169
20 0.167 0.002 0.000 0.169
21 0.167 0.002 0.000 0.169
22 0.166 0.002 0.000 0.168
23 0.165 0.002 0.000 0.167
24 0.166 0.002 0.000 0.168
25 0.167 0.002 0.000 0.169
26 0.166 0.002 0.000 0.169
27 0.167 0.002 0.000 0.169
28 0.167 0.002 0.000 0.169
29 0.166 0.002 0.000 0.168
30 0.167 0.002 0.000 0.169
31 0.165 0.002 0.000 0.167
32 0.166 0.002 0.000 0.168
33 0.166 0.002 0.000 0.169
34 0.160 0.004 0.000 0.164
35 0.160 0.004 0.000 0.164
36 1.047 1.964 0.015 3.026
--------------------------------------------------
tot 18.28 33.31 1.34 52.92
total amount of memory used by VASP MPI-rank0 155970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 145.969
User time (sec): 134.246
System time (sec): 11.723
Elapsed time (sec): 148.988
Maximum memory used (kb): 807596.
Average memory used (kb): N/A
Minor page faults: 179522
Major page faults: 8
Voluntary context switches: 6950