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 20:15:03
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 0.379 0.363 0.336- 3 1.63 9 1.63 8 1.64 7 1.65
2 0.456 0.517 0.492- 3 1.63 4 1.64 6 1.64 5 1.66
3 0.417 0.408 0.434- 2 1.63 1 1.63
4 0.378 0.622 0.461- 10 1.43 2 1.64
5 0.450 0.489 0.600- 11 1.40 2 1.66
6 0.588 0.543 0.477- 12 1.43 2 1.64
7 0.431 0.457 0.268- 13 1.43 1 1.65
8 0.427 0.238 0.317- 14 1.43 1 1.64
9 0.244 0.347 0.326- 15 1.43 1 1.63
10 0.364 0.720 0.515- 16 1.10 18 1.10 17 1.10 4 1.43
11 0.360 0.439 0.644- 20 1.12 19 1.13 36 1.39 5 1.40
12 0.627 0.596 0.397- 22 1.10 24 1.10 23 1.10 6 1.43
13 0.417 0.452 0.173- 25 1.10 27 1.10 26 1.10 7 1.43
14 0.544 0.217 0.305- 28 1.10 30 1.10 29 1.10 8 1.43
15 0.167 0.439 0.329- 33 1.10 31 1.10 32 1.10 9 1.43
16 0.294 0.708 0.561- 10 1.10
17 0.439 0.740 0.554- 10 1.10
18 0.345 0.791 0.471- 10 1.10
19 0.384 0.350 0.658- 11 1.13
20 0.355 0.476 0.712- 11 1.12
21 0.200 0.406 0.640- 36 1.03
22 0.710 0.562 0.380- 12 1.10
23 0.571 0.580 0.340- 12 1.10
24 0.635 0.686 0.407- 12 1.10
25 0.500 0.458 0.141- 13 1.10
26 0.376 0.374 0.151- 13 1.10
27 0.366 0.523 0.151- 13 1.10
28 0.552 0.153 0.252- 14 1.10
29 0.590 0.292 0.284- 14 1.10
30 0.581 0.185 0.367- 14 1.10
31 0.177 0.489 0.390- 15 1.10
32 0.179 0.494 0.271- 15 1.10
33 0.083 0.404 0.327- 15 1.10
34 0.223 0.927 0.584- 35 0.75
35 0.258 0.949 0.622- 34 0.75
36 0.258 0.447 0.601- 21 1.03 11 1.39
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)
0.378771180 0.362903120 0.336465470
0.455543770 0.516508070 0.491782620
0.416870810 0.407931760 0.434354310
0.378190510 0.622338210 0.461302390
0.449922250 0.488840780 0.599903090
0.588229060 0.543439730 0.476645770
0.430890870 0.456554360 0.267597880
0.427435490 0.237857600 0.316851880
0.244076670 0.347371880 0.326102500
0.363786260 0.719992790 0.514854730
0.359962560 0.439168020 0.644135080
0.627348580 0.595651280 0.396675320
0.416968320 0.452090180 0.173250310
0.543605390 0.216522720 0.304595460
0.167411890 0.438822280 0.328916540
0.293812660 0.708086520 0.561287690
0.438960420 0.740102230 0.554048490
0.344714030 0.790933120 0.470785140
0.383660180 0.349888290 0.658283970
0.354690680 0.476283490 0.712227360
0.199552710 0.406183320 0.639989460
0.710138090 0.561814910 0.380370560
0.571321610 0.580434510 0.339674210
0.635465680 0.686278030 0.406838460
0.499511610 0.457747230 0.141468670
0.376362160 0.374247200 0.151480820
0.365819180 0.523309610 0.151444860
0.552139800 0.152769930 0.252315930
0.589737160 0.291574830 0.283609110
0.581273750 0.185234720 0.366675950
0.177419530 0.488950750 0.389956470
0.178554890 0.493663500 0.270524770
0.082859720 0.403708790 0.327173630
0.222757970 0.927429010 0.584468790
0.258418680 0.949323920 0.621509920
0.257609700 0.447388420 0.601299770
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)
0.37877118 0.36290312 0.33646547
0.45554377 0.51650807 0.49178262
0.41687081 0.40793176 0.43435431
0.37819051 0.62233821 0.46130239
0.44992225 0.48884078 0.59990309
0.58822906 0.54343973 0.47664577
0.43089087 0.45655436 0.26759788
0.42743549 0.23785760 0.31685188
0.24407667 0.34737188 0.32610250
0.36378626 0.71999279 0.51485473
0.35996256 0.43916802 0.64413508
0.62734858 0.59565128 0.39667532
0.41696832 0.45209018 0.17325031
0.54360539 0.21652272 0.30459546
0.16741189 0.43882228 0.32891654
0.29381266 0.70808652 0.56128769
0.43896042 0.74010223 0.55404849
0.34471403 0.79093312 0.47078514
0.38366018 0.34988829 0.65828397
0.35469068 0.47628349 0.71222736
0.19955271 0.40618332 0.63998946
0.71013809 0.56181491 0.38037056
0.57132161 0.58043451 0.33967421
0.63546568 0.68627803 0.40683846
0.49951161 0.45774723 0.14146867
0.37636216 0.37424720 0.15148082
0.36581918 0.52330961 0.15144486
0.55213980 0.15276993 0.25231593
0.58973716 0.29157483 0.28360911
0.58127375 0.18523472 0.36667595
0.17741953 0.48895075 0.38995647
0.17855489 0.49366350 0.27052477
0.08285972 0.40370879 0.32717363
0.22275797 0.92742901 0.58446879
0.25841868 0.94932392 0.62150992
0.25760970 0.44738842 0.60129977
position of ions in cartesian coordinates (Angst):
4.54525416 4.35483744 5.04698205
5.46652524 6.19809684 7.37673930
5.00244972 4.89518112 6.51531465
4.53828612 7.46805852 6.91953585
5.39906700 5.86608936 8.99854635
7.05874872 6.52127676 7.14968655
5.17069044 5.47865232 4.01396820
5.12922588 2.85429120 4.75277820
2.92892004 4.16846256 4.89153750
4.36543512 8.63991348 7.72282095
4.31955072 5.27001624 9.66202620
7.52818296 7.14781536 5.95012980
5.00361984 5.42508216 2.59875465
6.52326468 2.59827264 4.56893190
2.00894268 5.26586736 4.93374810
3.52575192 8.49703824 8.41931535
5.26752504 8.88122676 8.31072735
4.13656836 9.49119744 7.06177710
4.60392216 4.19865948 9.87425955
4.25628816 5.71540188 10.68341040
2.39463252 4.87419984 9.59984190
8.52165708 6.74177892 5.70555840
6.85585932 6.96521412 5.09511315
7.62558816 8.23533636 6.10257690
5.99413932 5.49296676 2.12203005
4.51634592 4.49096640 2.27221230
4.38983016 6.27971532 2.27167290
6.62567760 1.83323916 3.78473895
7.07684592 3.49889796 4.25413665
6.97528500 2.22281664 5.50013925
2.12903436 5.86740900 5.84934705
2.14265868 5.92396200 4.05787155
0.99431664 4.84450548 4.90760445
2.67309564 11.12914812 8.76703185
3.10102416 11.39188704 9.32264880
3.09131640 5.36866104 9.01949655
--------------------------------------------------------------------------------------------------------
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 155972. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4017. 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 1075 (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 : 688
total energy-change (2. order) : 0.7612230E+03 (-0.2897618E+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 = 5548.52992806
-Hartree energ DENC = -9123.33774035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.01959587
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.00877600
eigenvalues EBANDS = -648.64579359
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 761.22303404 eV
energy without entropy = 761.23181004 energy(sigma->0) = 761.22595938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7344991E+03 (-0.6939156E+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 = 5548.52992806
-Hartree energ DENC = -9123.33774035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.01959587
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.01136566
eigenvalues EBANDS = -1383.14233863
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 26.72389934 eV
energy without entropy = 26.73526500 energy(sigma->0) = 26.72768789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2317027E+03 (-0.2307009E+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 = 5548.52992806
-Hartree energ DENC = -9123.33774035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.01959587
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.03764090
eigenvalues EBANDS = -1614.81875172
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.97878898 eV
energy without entropy = -204.94114809 energy(sigma->0) = -204.96624202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1298040E+02 (-0.1290530E+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 = 5548.52992806
-Hartree energ DENC = -9123.33774035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.01959587
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05639897
eigenvalues EBANDS = -1627.78039532
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.95919065 eV
energy without entropy = -217.90279169 energy(sigma->0) = -217.94039100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3267091E+00 (-0.3264730E+00)
number of electron 99.0000010 magnetization
augmentation part 6.3794947 magnetization
Broyden mixing:
rms(total) = 0.28382E+01 rms(broyden)= 0.28349E+01
rms(prec ) = 0.31784E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9123.33774035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.01959587
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1628.10708450
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.28589972 eV
energy without entropy = -218.22948087 energy(sigma->0) = -218.26709344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1672557E+02 (-0.4545650E+01)
number of electron 99.0000010 magnetization
augmentation part 5.5397329 magnetization
Broyden mixing:
rms(total) = 0.14029E+01 rms(broyden)= 0.14025E+01
rms(prec ) = 0.15166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
1.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9330.40076915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.94064822
PAW double counting = 5531.89089352 -5516.76897606
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1413.55055894
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.56032750 eV
energy without entropy = -201.50390865 energy(sigma->0) = -201.54152121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2438960E+01 (-0.4766038E+00)
number of electron 99.0000011 magnetization
augmentation part 5.4122212 magnetization
Broyden mixing:
rms(total) = 0.61390E+00 rms(broyden)= 0.61378E+00
rms(prec ) = 0.67492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
1.2093 1.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9421.68389306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20356235
PAW double counting = 7832.36623571 -7817.61535894
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1324.72034874
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.12136779 eV
energy without entropy = -199.06494891 energy(sigma->0) = -199.10256150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.6611470E+00 (-0.1171538E+00)
number of electron 99.0000010 magnetization
augmentation part 5.4613161 magnetization
Broyden mixing:
rms(total) = 0.15077E+00 rms(broyden)= 0.15071E+00
rms(prec ) = 0.19964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
2.2415 1.1811 1.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9470.56304341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90327166
PAW double counting = 9268.50454506 -9253.76103040
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1277.87239857
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.46022079 eV
energy without entropy = -198.40380190 energy(sigma->0) = -198.44141449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1199656E+00 (-0.1664392E-01)
number of electron 99.0000010 magnetization
augmentation part 5.4262763 magnetization
Broyden mixing:
rms(total) = 0.66073E-01 rms(broyden)= 0.66031E-01
rms(prec ) = 0.10768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
2.2869 1.9211 1.0403 1.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9496.95187321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00242485
PAW double counting = 9527.93434119 -9513.29040220
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1252.36318071
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.34025520 eV
energy without entropy = -198.28383631 energy(sigma->0) = -198.32144890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3506788E-01 (-0.8071735E-02)
number of electron 99.0000010 magnetization
augmentation part 5.4186750 magnetization
Broyden mixing:
rms(total) = 0.42745E-01 rms(broyden)= 0.42714E-01
rms(prec ) = 0.72752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
2.0949 1.9163 1.0293 1.0504 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9512.52489785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32181862
PAW double counting = 9519.45432678 -9504.76984734
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1237.11502240
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.30518732 eV
energy without entropy = -198.24876843 energy(sigma->0) = -198.28638103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3729455E-02 (-0.2810037E-02)
number of electron 99.0000010 magnetization
augmentation part 5.4273375 magnetization
Broyden mixing:
rms(total) = 0.24793E-01 rms(broyden)= 0.24779E-01
rms(prec ) = 0.53099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.3418 2.3418 1.3044 1.3044 0.9521 0.9521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9518.15350233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30009968
PAW double counting = 9470.07701931 -9455.37129899
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1231.48221040
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.30145787 eV
energy without entropy = -198.24503898 energy(sigma->0) = -198.28265157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.6964076E-02 (-0.1980933E-02)
number of electron 99.0000010 magnetization
augmentation part 5.4293736 magnetization
Broyden mixing:
rms(total) = 0.25595E-01 rms(broyden)= 0.25588E-01
rms(prec ) = 0.37272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
3.0522 2.4467 1.4069 1.0198 0.9563 1.0131 1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9532.90759590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51427401
PAW double counting = 9468.02411250 -9453.30220689
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1216.95151237
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.29449379 eV
energy without entropy = -198.23807490 energy(sigma->0) = -198.27568750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6445048E-03 (-0.1079251E-02)
number of electron 99.0000010 magnetization
augmentation part 5.4205348 magnetization
Broyden mixing:
rms(total) = 0.11939E-01 rms(broyden)= 0.11921E-01
rms(prec ) = 0.20455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6327
3.6424 2.3571 1.5348 1.5348 1.0614 1.0614 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9539.14583610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60882830
PAW double counting = 9455.23537597 -9440.51853668
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1210.80340465
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.29513830 eV
energy without entropy = -198.23871941 energy(sigma->0) = -198.27633200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.9072971E-02 (-0.3916914E-03)
number of electron 99.0000010 magnetization
augmentation part 5.4193103 magnetization
Broyden mixing:
rms(total) = 0.67084E-02 rms(broyden)= 0.66986E-02
rms(prec ) = 0.11851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7629
4.7847 2.5873 2.2457 1.3437 0.9984 0.9984 0.9886 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9543.20884602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61927595
PAW double counting = 9464.90800177 -9450.17616780
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1206.77491003
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.30421127 eV
energy without entropy = -198.24779238 energy(sigma->0) = -198.28540497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4315402E-02 (-0.8217047E-04)
number of electron 99.0000010 magnetization
augmentation part 5.4185377 magnetization
Broyden mixing:
rms(total) = 0.51346E-02 rms(broyden)= 0.51332E-02
rms(prec ) = 0.82736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7868
5.4547 2.7014 2.2641 1.3933 1.0702 1.0702 1.0440 1.0440 1.0018 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9545.52485186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62648006
PAW double counting = 9467.12051144 -9452.38787820
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1204.47122298
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.30852667 eV
energy without entropy = -198.25210778 energy(sigma->0) = -198.28972037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.5148353E-02 (-0.5784722E-04)
number of electron 99.0000010 magnetization
augmentation part 5.4194985 magnetization
Broyden mixing:
rms(total) = 0.23888E-02 rms(broyden)= 0.23871E-02
rms(prec ) = 0.48173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
6.0822 2.9982 2.4612 1.6979 1.1980 1.1980 0.9969 0.9969 1.1423 0.9747
0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9546.22391113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61282395
PAW double counting = 9469.85981803 -9455.12931914
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.76152159
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.31367502 eV
energy without entropy = -198.25725614 energy(sigma->0) = -198.29486873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4425282E-02 (-0.4479468E-04)
number of electron 99.0000010 magnetization
augmentation part 5.4194799 magnetization
Broyden mixing:
rms(total) = 0.18130E-02 rms(broyden)= 0.18125E-02
rms(prec ) = 0.29233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9312
6.8952 3.1868 2.3011 2.3011 1.1023 1.1023 1.2329 1.2329 1.0054 1.0054
0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9546.61412833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60784482
PAW double counting = 9475.47073459 -9460.74327262
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.36771363
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.31810030 eV
energy without entropy = -198.26168142 energy(sigma->0) = -198.29929401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1402487E-02 (-0.1133365E-04)
number of electron 99.0000010 magnetization
augmentation part 5.4200425 magnetization
Broyden mixing:
rms(total) = 0.16615E-02 rms(broyden)= 0.16611E-02
rms(prec ) = 0.23374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0019
7.0967 4.0761 2.3937 2.3937 1.5590 1.2748 1.2748 1.0265 1.0265 1.0580
1.0580 0.8937 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9546.56126456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59760785
PAW double counting = 9471.93467172 -9457.20610246
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.41285021
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.31950279 eV
energy without entropy = -198.26308390 energy(sigma->0) = -198.30069650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.9204399E-03 (-0.7456716E-05)
number of electron 99.0000010 magnetization
augmentation part 5.4196165 magnetization
Broyden mixing:
rms(total) = 0.77229E-03 rms(broyden)= 0.77185E-03
rms(prec ) = 0.11643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0531
7.4702 4.8147 2.5939 2.5939 1.8339 1.0330 1.0330 1.1698 1.1698 1.1374
1.0510 1.0510 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9546.71880678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60061700
PAW double counting = 9471.65368273 -9456.92534238
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.25900867
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.32042323 eV
energy without entropy = -198.26400434 energy(sigma->0) = -198.30161694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3740888E-03 (-0.2929560E-05)
number of electron 99.0000010 magnetization
augmentation part 5.4194798 magnetization
Broyden mixing:
rms(total) = 0.38272E-03 rms(broyden)= 0.38239E-03
rms(prec ) = 0.63109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0585
7.7816 5.2583 2.6820 2.5133 1.8497 1.3177 1.2007 1.2007 1.0456 1.0456
1.0948 1.0948 0.9894 0.9017 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9546.73680865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60047461
PAW double counting = 9470.37472231 -9455.64521970
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.24240075
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.32079732 eV
energy without entropy = -198.26437843 energy(sigma->0) = -198.30199102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1359654E-03 (-0.5480731E-06)
number of electron 99.0000010 magnetization
augmentation part 5.4194581 magnetization
Broyden mixing:
rms(total) = 0.32907E-03 rms(broyden)= 0.32896E-03
rms(prec ) = 0.48461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1216
8.1655 5.7019 3.0843 2.5571 2.2144 1.7308 1.2298 1.2298 1.0300 1.0300
0.8854 0.8854 1.0575 1.0575 1.0427 1.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9546.76832030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60103338
PAW double counting = 9470.71738944 -9455.98784797
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.21162270
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.32093329 eV
energy without entropy = -198.26451440 energy(sigma->0) = -198.30212699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.1249342E-03 (-0.6194050E-06)
number of electron 99.0000010 magnetization
augmentation part 5.4194533 magnetization
Broyden mixing:
rms(total) = 0.24420E-03 rms(broyden)= 0.24417E-03
rms(prec ) = 0.31209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1334
8.4617 5.8448 3.3698 2.4697 2.4697 1.5707 1.4128 1.4128 1.1496 1.1496
1.0566 1.0566 1.0639 1.0639 0.9056 0.9056 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9546.80812755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60140220
PAW double counting = 9470.72212196 -9455.99272814
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.17216156
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.32105822 eV
energy without entropy = -198.26463933 energy(sigma->0) = -198.30225192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3586005E-04 (-0.2496199E-06)
number of electron 99.0000010 magnetization
augmentation part 5.4194678 magnetization
Broyden mixing:
rms(total) = 0.11083E-03 rms(broyden)= 0.11074E-03
rms(prec ) = 0.15166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1842
8.6615 6.2075 3.8857 2.5968 2.5968 1.9777 1.7885 1.1787 1.1787 1.0439
1.0439 1.1814 1.1814 1.0331 1.0331 0.8967 0.8967 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9546.81786591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60135635
PAW double counting = 9470.89790646 -9456.16873752
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.16218833
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.32109408 eV
energy without entropy = -198.26467519 energy(sigma->0) = -198.30228778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1897731E-04 (-0.1773711E-06)
number of electron 99.0000010 magnetization
augmentation part 5.4195042 magnetization
Broyden mixing:
rms(total) = 0.13702E-03 rms(broyden)= 0.13697E-03
rms(prec ) = 0.15813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1302
8.7469 6.3248 4.0475 2.7231 2.4123 1.9170 1.3478 1.3478 1.3266 1.2671
1.2671 1.0490 1.0490 1.0476 1.0476 0.8732 0.8732 0.9032 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9546.81536803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60093249
PAW double counting = 9470.95912415 -9456.22999478
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.16424176
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.32111306 eV
energy without entropy = -198.26469417 energy(sigma->0) = -198.30230676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1624854E-05 (-0.4637828E-07)
number of electron 99.0000010 magnetization
augmentation part 5.4195042 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5548.52992806
-Hartree energ DENC = -9546.81532789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60092225
PAW double counting = 9470.91919899 -9456.19002175
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -1203.16432115
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.32111468 eV
energy without entropy = -198.26469579 energy(sigma->0) = -198.30230839
--------------------------------------------------------------------------------------------------------
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 -93.5117 2 -93.6096 3 -79.7671 4 -79.5856 5 -80.0498
6 -79.5187 7 -79.7588 8 -79.6612 9 -79.5975 10 -58.8136
11 -60.2311 12 -58.6932 13 -59.0252 14 -58.9038 15 -58.7334
16 -41.0050 17 -41.1372 18 -41.0717 19 -42.0132 20 -42.1721
21 -42.8701 22 -41.0024 23 -40.9174 24 -40.9658 25 -41.2994
26 -41.3513 27 -41.2743 28 -41.1668 29 -41.2348 30 -41.1209
31 -40.8825 32 -41.0348 33 -41.0382 34 -40.9143 35 -40.9124
36 -72.7009
E-fermi : -4.3986 XC(G=0): -1.9282 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3608 2.00000
2 -25.0195 2.00000
3 -24.4859 2.00000
4 -24.2312 2.00000
5 -24.1382 2.00000
6 -24.0438 2.00000
7 -23.6447 2.00000
8 -21.0222 2.00000
9 -16.5089 2.00000
10 -16.2264 2.00000
11 -16.1258 2.00000
12 -15.9102 2.00000
13 -15.7451 2.00000
14 -15.2877 2.00000
15 -13.1369 2.00000
16 -12.1389 2.00000
17 -11.8486 2.00000
18 -11.3989 2.00000
19 -11.3125 2.00000
20 -11.2223 2.00000
21 -11.0194 2.00000
22 -10.9324 2.00000
23 -10.7660 2.00000
24 -10.2696 2.00000
25 -10.2394 2.00000
26 -10.0034 2.00000
27 -9.9460 2.00000
28 -9.9006 2.00000
29 -9.8790 2.00000
30 -9.7721 2.00000
31 -9.6894 2.00000
32 -9.6176 2.00000
33 -9.5647 2.00000
34 -9.5334 2.00000
35 -7.9758 2.00000
36 -7.8978 2.00000
37 -7.5575 2.00000
38 -7.3005 2.00000
39 -6.9801 2.00000
40 -6.7866 2.00000
41 -6.5839 2.00000
42 -6.4918 2.00000
43 -6.3833 2.00000
44 -6.2499 2.00000
45 -6.1520 2.00000
46 -6.0251 2.00000
47 -5.8879 2.00000
48 -5.6791 2.00000
49 -5.4962 2.00000
50 -4.3988 1.00149
51 -0.2228 -0.00000
52 0.1476 -0.00000
53 0.3883 -0.00000
54 0.5709 -0.00000
55 0.6677 -0.00000
56 0.7197 -0.00000
57 0.9777 0.00000
58 1.0089 0.00000
59 1.0837 0.00000
60 1.1720 0.00000
61 1.2881 0.00000
62 1.3852 0.00000
63 1.4647 0.00000
64 1.5229 0.00000
65 1.5405 0.00000
66 1.6419 0.00000
67 1.7070 0.00000
68 1.7526 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3607 2.00000
2 -25.0195 2.00000
3 -24.4858 2.00000
4 -24.2310 2.00000
5 -24.1381 2.00000
6 -24.0438 2.00000
7 -23.6447 2.00000
8 -21.0221 2.00000
9 -16.5089 2.00000
10 -16.2263 2.00000
11 -16.1258 2.00000
12 -15.9101 2.00000
13 -15.7450 2.00000
14 -15.2876 2.00000
15 -13.1369 2.00000
16 -12.1388 2.00000
17 -11.8482 2.00000
18 -11.3987 2.00000
19 -11.3124 2.00000
20 -11.2224 2.00000
21 -11.0192 2.00000
22 -10.9322 2.00000
23 -10.7659 2.00000
24 -10.2696 2.00000
25 -10.2393 2.00000
26 -10.0039 2.00000
27 -9.9454 2.00000
28 -9.9004 2.00000
29 -9.8790 2.00000
30 -9.7719 2.00000
31 -9.6892 2.00000
32 -9.6172 2.00000
33 -9.5645 2.00000
34 -9.5333 2.00000
35 -7.9756 2.00000
36 -7.8974 2.00000
37 -7.5572 2.00000
38 -7.3007 2.00000
39 -6.9803 2.00000
40 -6.7856 2.00000
41 -6.5840 2.00000
42 -6.4922 2.00000
43 -6.3834 2.00000
44 -6.2498 2.00000
45 -6.1517 2.00000
46 -6.0245 2.00000
47 -5.8878 2.00000
48 -5.6785 2.00000
49 -5.4961 2.00000
50 -4.3987 1.00053
51 -0.0998 -0.00000
52 0.0900 -0.00000
53 0.3406 -0.00000
54 0.4872 -0.00000
55 0.6729 -0.00000
56 0.6974 -0.00000
57 0.9231 -0.00000
58 0.9712 0.00000
59 1.0381 0.00000
60 1.1621 0.00000
61 1.1957 0.00000
62 1.3169 0.00000
63 1.4661 0.00000
64 1.4845 0.00000
65 1.6749 0.00000
66 1.7211 0.00000
67 1.8188 0.00000
68 1.8470 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3606 2.00000
2 -25.0196 2.00000
3 -24.4858 2.00000
4 -24.2310 2.00000
5 -24.1381 2.00000
6 -24.0438 2.00000
7 -23.6446 2.00000
8 -21.0221 2.00000
9 -16.5089 2.00000
10 -16.2264 2.00000
11 -16.1258 2.00000
12 -15.9101 2.00000
13 -15.7450 2.00000
14 -15.2876 2.00000
15 -13.1369 2.00000
16 -12.1388 2.00000
17 -11.8484 2.00000
18 -11.3989 2.00000
19 -11.3124 2.00000
20 -11.2222 2.00000
21 -11.0191 2.00000
22 -10.9320 2.00000
23 -10.7660 2.00000
24 -10.2696 2.00000
25 -10.2393 2.00000
26 -10.0033 2.00000
27 -9.9462 2.00000
28 -9.9005 2.00000
29 -9.8786 2.00000
30 -9.7718 2.00000
31 -9.6893 2.00000
32 -9.6175 2.00000
33 -9.5646 2.00000
34 -9.5331 2.00000
35 -7.9757 2.00000
36 -7.8974 2.00000
37 -7.5575 2.00000
38 -7.3003 2.00000
39 -6.9800 2.00000
40 -6.7863 2.00000
41 -6.5835 2.00000
42 -6.4916 2.00000
43 -6.3830 2.00000
44 -6.2498 2.00000
45 -6.1515 2.00000
46 -6.0249 2.00000
47 -5.8879 2.00000
48 -5.6790 2.00000
49 -5.4962 2.00000
50 -4.3985 0.99863
51 -0.1162 -0.00000
52 0.1683 -0.00000
53 0.2626 -0.00000
54 0.4863 -0.00000
55 0.6446 -0.00000
56 0.7407 -0.00000
57 0.8789 -0.00000
58 0.9544 0.00000
59 0.9656 0.00000
60 1.1308 0.00000
61 1.2716 0.00000
62 1.4710 0.00000
63 1.4998 0.00000
64 1.5812 0.00000
65 1.6603 0.00000
66 1.7019 0.00000
67 1.8192 0.00000
68 1.8582 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3606 2.00000
2 -25.0194 2.00000
3 -24.4857 2.00000
4 -24.2310 2.00000
5 -24.1380 2.00000
6 -24.0437 2.00000
7 -23.6446 2.00000
8 -21.0221 2.00000
9 -16.5089 2.00000
10 -16.2263 2.00000
11 -16.1257 2.00000
12 -15.9101 2.00000
13 -15.7450 2.00000
14 -15.2875 2.00000
15 -13.1369 2.00000
16 -12.1387 2.00000
17 -11.8482 2.00000
18 -11.3988 2.00000
19 -11.3123 2.00000
20 -11.2223 2.00000
21 -11.0191 2.00000
22 -10.9319 2.00000
23 -10.7659 2.00000
24 -10.2695 2.00000
25 -10.2392 2.00000
26 -10.0037 2.00000
27 -9.9457 2.00000
28 -9.9003 2.00000
29 -9.8786 2.00000
30 -9.7718 2.00000
31 -9.6892 2.00000
32 -9.6172 2.00000
33 -9.5645 2.00000
34 -9.5332 2.00000
35 -7.9754 2.00000
36 -7.8972 2.00000
37 -7.5572 2.00000
38 -7.3005 2.00000
39 -6.9800 2.00000
40 -6.7854 2.00000
41 -6.5838 2.00000
42 -6.4920 2.00000
43 -6.3831 2.00000
44 -6.2496 2.00000
45 -6.1512 2.00000
46 -6.0245 2.00000
47 -5.8876 2.00000
48 -5.6782 2.00000
49 -5.4961 2.00000
50 -4.3986 0.99934
51 -0.0146 -0.00000
52 0.2133 -0.00000
53 0.2882 -0.00000
54 0.4556 -0.00000
55 0.5381 -0.00000
56 0.6275 -0.00000
57 0.7174 -0.00000
58 0.8505 -0.00000
59 0.9723 0.00000
60 1.1504 0.00000
61 1.1745 0.00000
62 1.3624 0.00000
63 1.5946 0.00000
64 1.5975 0.00000
65 1.6677 0.00000
66 1.8138 0.00000
67 1.9201 0.00000
68 2.0440 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
19.598 27.350 -0.001 0.005 0.001 -0.002 0.009 0.001
27.350 38.174 -0.001 0.007 0.001 -0.002 0.013 0.002
-0.001 -0.001 4.346 0.001 0.001 8.107 0.001 0.002
0.005 0.007 0.001 4.345 0.000 0.001 8.105 0.001
0.001 0.001 0.001 0.000 4.345 0.002 0.001 8.105
-0.002 -0.002 8.107 0.001 0.002 15.134 0.002 0.003
0.009 0.013 0.001 8.105 0.001 0.002 15.130 0.002
0.001 0.002 0.002 0.001 8.105 0.003 0.002 15.130
total augmentation occupancy for first ion, spin component: 1
13.070 -6.946 -0.063 0.152 0.055 0.027 -0.045 -0.020
-6.946 3.863 0.048 -0.132 -0.040 -0.019 0.033 0.012
-0.063 0.048 6.117 0.206 0.253 -2.032 -0.083 -0.125
0.152 -0.132 0.206 5.785 0.165 -0.083 -1.885 -0.070
0.055 -0.040 0.253 0.165 6.021 -0.125 -0.070 -1.966
0.027 -0.019 -2.032 -0.083 -0.125 0.698 0.032 0.051
-0.045 0.033 -0.083 -1.885 -0.070 0.032 0.637 0.027
-0.020 0.012 -0.125 -0.070 -1.966 0.051 0.027 0.669
------------------------ 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 2232.63103 2218.40645 1097.48692 76.26171 530.92737 -406.35029
Hartree 3494.65143 3649.33766 2402.82997 80.97137 512.02453 -305.23717
E(xc) -411.24131 -412.05759 -411.47674 0.13130 -0.16387 -0.13660
Local -6826.87086 -6985.44992 -4605.94915 -155.49799 -1041.85948 700.53860
n-local -198.47187 -199.56088 -201.21625 -2.75264 1.42389 -3.77673
augment 38.58845 39.30862 38.82755 0.39328 -0.11422 1.11212
Kinetic 1647.46071 1666.30761 1656.52616 0.55071 -2.20361 13.87295
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1823529 -6.6379885 -5.9014872 0.0577324 0.0346009 0.0228836
in kB -4.5857526 -4.9237198 -4.3774209 0.0428229 0.0256652 0.0169739
external PRESSURE = -4.6289644 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
-----------------------------------------------------------------------------------------------
0.314E+02 0.754E+02 0.447E+02 -.316E+02 -.751E+02 -.465E+02 0.114E+00 -.303E+00 0.187E+01 -.653E-04 0.140E-03 0.227E-04
-.477E+02 -.207E+02 -.686E+02 0.482E+02 0.229E+02 0.674E+02 -.480E+00 -.221E+01 0.123E+01 -.167E-04 0.890E-04 0.510E-04
-.180E+02 0.170E+03 -.103E+03 0.179E+02 -.185E+03 0.116E+03 0.742E-01 0.156E+02 -.122E+02 -.628E-04 0.168E-03 -.229E-03
0.132E+03 -.201E+03 0.973E+02 -.147E+03 0.196E+03 -.128E+03 0.153E+02 0.539E+01 0.310E+02 0.141E-04 0.576E-03 0.440E-03
-.201E+03 -.184E+02 -.307E+03 0.231E+03 0.286E+02 0.320E+03 -.302E+02 -.101E+02 -.134E+02 -.452E-03 -.533E-04 0.672E-04
-.316E+03 -.245E+02 -.163E+03 0.337E+03 0.143E+02 0.191E+03 -.209E+02 0.102E+02 -.275E+02 0.160E-03 0.372E-03 -.631E-03
-.100E+03 -.153E+03 0.184E+03 0.117E+03 0.178E+03 -.166E+03 -.169E+02 -.243E+02 -.181E+02 -.733E-04 -.190E-03 -.204E-03
0.569E+02 0.320E+03 0.779E+02 -.827E+02 -.345E+03 -.793E+02 0.259E+02 0.252E+02 0.143E+01 0.716E-03 -.999E-04 -.328E-04
0.250E+03 0.224E+03 0.931E+02 -.260E+03 -.258E+03 -.975E+02 0.100E+02 0.340E+02 0.443E+01 -.337E-03 0.559E-03 0.175E-03
0.589E+02 -.236E+03 -.102E+03 -.602E+02 0.242E+03 0.105E+03 0.130E+01 -.558E+01 -.366E+01 -.212E-05 0.180E-03 0.213E-04
0.328E+02 0.958E+02 -.263E+03 -.354E+02 -.990E+02 0.267E+03 0.264E+01 0.288E+01 -.404E+01 0.294E-03 0.158E-03 -.149E-03
-.191E+03 -.127E+03 0.124E+03 0.193E+03 0.130E+03 -.129E+03 -.212E+01 -.289E+01 0.576E+01 -.387E-04 -.453E-04 0.710E-05
-.415E+01 -.383E+02 0.290E+03 0.349E+01 0.383E+02 -.296E+03 0.659E+00 -.365E-01 0.653E+01 0.420E-04 -.923E-04 0.292E-03
-.200E+03 0.150E+03 0.677E+02 0.207E+03 -.151E+03 -.684E+02 -.646E+01 0.161E+01 0.739E+00 0.306E-03 -.856E-04 -.317E-04
0.232E+03 -.867E+02 0.524E+02 -.236E+03 0.919E+02 -.517E+02 0.457E+01 -.523E+01 -.674E+00 -.742E-05 -.648E-04 0.155E-03
0.615E+02 -.307E+02 -.566E+02 -.659E+02 0.299E+02 0.602E+02 0.432E+01 0.737E+00 -.356E+01 0.640E-04 0.316E-04 -.678E-04
-.451E+02 -.561E+02 -.539E+02 0.496E+02 0.574E+02 0.569E+02 -.451E+01 -.128E+01 -.300E+01 -.751E-04 0.251E-05 -.653E-04
0.219E+02 -.766E+02 0.268E+02 -.231E+02 0.808E+02 -.301E+02 0.118E+01 -.436E+01 0.336E+01 0.305E-04 -.371E-04 0.510E-04
-.131E+02 0.797E+02 -.535E+02 0.144E+02 -.845E+02 0.544E+02 -.133E+01 0.486E+01 -.943E+00 0.213E-05 0.644E-04 -.512E-04
0.836E+01 -.180E+02 -.983E+02 -.856E+01 0.203E+02 0.103E+03 0.312E+00 -.212E+01 -.485E+01 0.173E-04 0.861E-05 -.959E-04
0.799E+02 0.408E+02 -.601E+02 -.848E+02 -.440E+02 0.638E+02 0.488E+01 0.323E+01 -.365E+01 -.922E-04 -.296E-04 0.418E-04
-.840E+02 0.578E+01 0.267E+02 0.890E+02 -.787E+01 -.279E+02 -.507E+01 0.206E+01 0.127E+01 -.595E-04 -.253E-05 0.390E-04
-.941E+01 -.235E+02 0.692E+02 0.602E+01 0.226E+02 -.736E+02 0.342E+01 0.926E+00 0.444E+01 0.403E-04 0.420E-05 0.102E-03
-.375E+02 -.823E+02 0.648E+01 0.379E+02 0.878E+02 -.572E+01 -.503E+00 -.550E+01 -.748E+00 -.383E-04 -.100E-03 0.141E-04
-.605E+02 -.104E+02 0.704E+02 0.655E+02 0.107E+02 -.729E+02 -.504E+01 -.351E+00 0.243E+01 -.275E-04 -.225E-04 0.878E-04
0.276E+02 0.481E+02 0.729E+02 -.301E+02 -.528E+02 -.746E+02 0.247E+01 0.472E+01 0.172E+01 0.396E-04 0.307E-04 0.898E-04
0.347E+02 -.581E+02 0.632E+02 -.378E+02 0.624E+02 -.649E+02 0.311E+01 -.435E+01 0.167E+01 0.439E-04 -.481E-04 0.827E-04
-.298E+02 0.643E+02 0.588E+02 0.304E+02 -.682E+02 -.627E+02 -.522E+00 0.393E+01 0.402E+01 -.593E-05 0.350E-04 0.627E-04
-.710E+02 -.159E+02 0.359E+02 0.739E+02 0.205E+02 -.375E+02 -.287E+01 -.452E+01 0.160E+01 -.338E-04 -.767E-04 0.285E-04
-.539E+02 0.481E+02 -.440E+02 0.562E+02 -.500E+02 0.488E+02 -.232E+01 0.192E+01 -.475E+01 -.589E-04 0.214E-04 -.852E-04
0.445E+02 -.431E+02 -.375E+02 -.439E+02 0.462E+02 0.422E+02 -.592E+00 -.311E+01 -.472E+01 -.956E-05 -.622E-04 -.494E-04
0.355E+02 -.506E+02 0.656E+02 -.349E+02 0.539E+02 -.700E+02 -.637E+00 -.334E+01 0.438E+01 -.190E-04 -.692E-04 0.103E-03
0.856E+02 0.181E+02 0.114E+02 -.908E+02 -.203E+02 -.115E+02 0.524E+01 0.217E+01 0.120E+00 0.477E-04 0.225E-04 0.171E-04
0.249E+02 -.366E+01 0.251E+00 -.278E+02 0.187E+01 -.407E+01 0.291E+01 0.177E+01 0.377E+01 0.538E-04 0.235E-05 0.247E-04
-.232E+01 -.147E+02 -.320E+02 0.526E+01 0.166E+02 0.358E+02 -.289E+01 -.179E+01 -.376E+01 0.113E-04 -.164E-04 -.298E-04
0.274E+03 0.251E+02 -.944E+02 -.282E+03 -.108E+02 0.670E+02 0.810E+01 -.143E+02 0.273E+02 0.324E-03 0.182E-03 -.572E-04
-----------------------------------------------------------------------------------------------
0.685E+01 -.256E+02 0.494E+00 -.568E-13 0.284E-12 -.995E-13 -.685E+01 0.256E+02 -.511E+00 0.731E-03 0.155E-02 0.198E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54525 4.35484 5.04698 -0.028889 0.017540 -0.012335
5.46653 6.19810 7.37674 0.054023 -0.048594 0.061564
5.00245 4.89518 6.51531 -0.040836 -0.006090 0.066646
4.53829 7.46806 6.91954 -0.100441 0.130898 0.021118
5.39907 5.86609 8.99855 0.111063 0.109918 -0.117224
7.05875 6.52128 7.14969 0.021680 0.003764 0.063029
5.17069 5.47865 4.01397 0.017438 0.020175 -0.039018
5.12923 2.85429 4.75278 0.044766 0.020880 -0.015810
2.92892 4.16846 4.89154 0.004868 0.041965 0.003713
4.36544 8.63991 7.72282 -0.005980 -0.007428 -0.051061
4.31955 5.27002 9.66203 -0.014705 -0.270426 -0.054524
7.52818 7.14782 5.95013 0.030269 0.042508 -0.071035
5.00362 5.42508 2.59875 -0.004761 0.006234 -0.033499
6.52326 2.59827 4.56893 -0.025276 -0.047071 -0.033737
2.00894 5.26587 4.93375 0.007633 -0.014171 -0.001843
3.52575 8.49704 8.41932 -0.057391 -0.016656 0.028489
5.26753 8.88123 8.31073 0.022438 0.010296 -0.036441
4.13657 9.49120 7.06178 0.031331 -0.091844 0.002137
4.60392 4.19866 9.87426 -0.068466 0.047785 -0.019818
4.25629 5.71540 10.68341 0.108441 0.113888 0.211224
2.39463 4.87420 9.59984 -0.017530 -0.014681 -0.003146
8.52166 6.74178 5.70556 -0.007658 -0.032898 0.072480
6.85586 6.96521 5.09511 0.030314 0.013226 0.028698
7.62559 8.23534 6.10258 -0.013410 -0.005430 0.011696
5.99414 5.49297 2.12203 -0.021782 0.007097 -0.042939
4.51635 4.49097 2.27221 0.001870 0.007627 -0.029587
4.38983 6.27972 2.27167 0.013763 -0.010942 -0.035241
6.62568 1.83324 3.78474 0.034078 -0.020479 0.029965
7.07685 3.49890 4.25414 -0.011616 0.021730 -0.012766
6.97529 2.22282 5.50014 -0.033400 -0.022599 0.031368
2.12903 5.86741 5.84935 0.013166 -0.045054 0.024281
2.14266 5.92396 4.05787 -0.014038 -0.007174 0.014942
0.99432 4.84451 4.90760 -0.001190 0.009617 0.012487
2.67310 11.12915 8.76703 -0.043249 -0.016072 -0.046626
3.10102 11.39189 9.32265 0.040025 0.028535 0.056865
3.09132 5.36866 9.01950 -0.076546 0.023925 -0.084052
-----------------------------------------------------------------------------------
total drift: -0.003220 0.019968 -0.017338
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.3211146820 eV
energy without entropy= -198.2646957947 energy(sigma->0) = -198.30230839
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.634 0.984 0.494 2.112
2 0.631 0.973 0.486 2.090
3 1.233 2.991 0.005 4.228
4 1.239 2.938 0.012 4.189
5 1.241 2.947 0.012 4.200
6 1.239 2.935 0.012 4.187
7 1.240 2.938 0.012 4.190
8 1.239 2.938 0.012 4.189
9 1.239 2.937 0.012 4.188
10 0.667 1.447 0.040 2.153
11 0.668 1.441 0.062 2.171
12 0.666 1.449 0.040 2.155
13 0.666 1.450 0.040 2.157
14 0.666 1.449 0.040 2.155
15 0.667 1.448 0.040 2.154
16 0.167 0.002 0.000 0.169
17 0.166 0.002 0.000 0.168
18 0.166 0.002 0.000 0.168
19 0.158 0.002 0.000 0.160
20 0.160 0.002 0.000 0.162
21 0.161 0.004 0.000 0.165
22 0.167 0.002 0.000 0.169
23 0.165 0.002 0.000 0.167
24 0.167 0.002 0.000 0.169
25 0.167 0.002 0.000 0.169
26 0.166 0.002 0.000 0.168
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 0.169
30 0.167 0.002 0.000 0.169
31 0.165 0.002 0.000 0.168
32 0.167 0.002 0.000 0.169
33 0.167 0.002 0.000 0.169
34 0.157 0.001 0.000 0.158
35 0.157 0.001 0.000 0.159
36 1.030 2.034 0.021 3.085
--------------------------------------------------
tot 18.25 33.34 1.34 52.94
total amount of memory used by VASP MPI-rank0 155972. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4017. 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): 151.518
User time (sec): 135.112
System time (sec): 16.405
Elapsed time (sec): 155.687
Maximum memory used (kb): 766680.
Average memory used (kb): N/A
Minor page faults: 168235
Major page faults: 11
Voluntary context switches: 5054