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 2023.05.23 07:54:34
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 250
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 = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.632 0.654 0.364- 20 1.93 8 1.98 23 2.02 7 2.07 12 2.09 11 2.27 2 3.18
2 0.651 0.651 0.537- 9 1.96 10 1.97 12 2.05 7 2.06 1 3.18
3 0.144 0.148 0.452- 7 2.03 12 2.03 8 2.13 11 2.20 10 2.24 9 2.26
4 0.830 0.874 0.034- 13 2.04 16 2.04 15 2.13 18 2.14 14 2.17 17 2.19
5 0.327 0.372 0.963- 18 1.97 14 1.98 13 2.02 16 2.02 6 3.23
6 0.302 0.340 0.139- 15 1.99 17 2.09 19 2.10 13 2.15 16 2.17 5 3.23
7 0.839 0.848 0.449- 3 2.03 2 2.06 1 2.07
8 0.338 0.950 0.361- 1 1.98 3 2.13
9 0.361 0.943 0.548- 2 1.96 3 2.26
10 0.946 0.360 0.548- 2 1.97 3 2.24
11 0.998 0.348 0.350- 22 1.25 3 2.20 1 2.27
12 0.449 0.450 0.453- 3 2.03 2 2.05 1 2.09
13 0.509 0.157 0.045- 5 2.02 4 2.04 6 2.15
14 0.037 0.081 0.944- 5 1.98 4 2.17
15 0.003 0.047 0.132- 6 1.99 4 2.13
16 0.111 0.551 0.046- 5 2.02 4 2.04 6 2.17
17 0.602 0.656 0.121- 21 1.01 6 2.09 4 2.19
18 0.618 0.663 0.947- 5 1.97 4 2.14
19 0.404 0.458 0.246- 6 2.10
20 0.801 0.710 0.269- 1 1.93
21 0.697 0.720 0.168- 17 1.01
22 0.166 0.281 0.301- 11 1.25
23 0.638 0.600 0.255- 1 2.02
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.631975310 0.653603740 0.363587900
0.650584880 0.650540270 0.536724480
0.143887760 0.147995720 0.451877850
0.830181040 0.873824880 0.034267080
0.326746270 0.372488850 0.963226570
0.302191840 0.339631350 0.138592090
0.839099680 0.848192560 0.449372950
0.337509520 0.950182120 0.360714060
0.360517740 0.943302970 0.547767600
0.946059050 0.359930720 0.548066760
0.997861180 0.347994920 0.350286460
0.449030440 0.449899730 0.452582820
0.509409650 0.157336410 0.045365350
0.036968580 0.080994110 0.943559410
0.002917700 0.047299440 0.131747210
0.111350350 0.551009250 0.046065750
0.602371910 0.656475390 0.121393240
0.617626290 0.663101500 0.946781840
0.404037780 0.458251680 0.245793940
0.801373510 0.710107700 0.269165390
0.696614490 0.719993310 0.168016870
0.166170130 0.280876860 0.300559950
0.638214040 0.600272000 0.254768220
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 100
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 13 4
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 166.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 17.93 120.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.208836 2.284368 19.881975 1.461284
Thomas-Fermi vector in A = 2.344431
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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.63197531 0.65360374 0.36358790
0.65058488 0.65054027 0.53672448
0.14388776 0.14799572 0.45187785
0.83018104 0.87382488 0.03426708
0.32674627 0.37248885 0.96322657
0.30219184 0.33963135 0.13859209
0.83909968 0.84819256 0.44937295
0.33750952 0.95018212 0.36071406
0.36051774 0.94330297 0.54776760
0.94605905 0.35993072 0.54806676
0.99786118 0.34799492 0.35028646
0.44903044 0.44989973 0.45258282
0.50940965 0.15733641 0.04536535
0.03696858 0.08099411 0.94355941
0.00291770 0.04729944 0.13174721
0.11135035 0.55100925 0.04606575
0.60237191 0.65647539 0.12139324
0.61762629 0.66310150 0.94678184
0.40403778 0.45825168 0.24579394
0.80137351 0.71010770 0.26916539
0.69661449 0.71999331 0.16801687
0.16617013 0.28087686 0.30055995
0.63821404 0.60027200 0.25476822
position of ions in cartesian coordinates (Angst):
2.99383768 3.09629739 6.68011323
3.08199623 3.08178490 9.86111006
0.68163517 0.70109568 8.30224329
3.93279174 4.13954439 0.62958084
1.54788530 1.76458025 17.69713060
1.43156434 1.60892541 2.54631921
3.97504174 4.01811717 8.25622136
1.59887372 4.50126925 6.62731285
1.70786987 4.46868086 10.06400265
4.48173716 1.70508900 10.06949905
4.72713783 1.64854589 6.43572906
2.12717843 2.13129649 8.31519553
2.41321105 0.74534506 0.83348669
0.17513014 0.38369097 17.33579059
0.01382193 0.22407022 2.42055987
0.52749667 2.61027959 0.84635497
2.85359838 3.10990117 2.23032886
2.92586249 3.14129084 17.39499552
1.91403605 2.17086194 4.51591307
3.79632269 3.36397190 4.94531111
3.30005093 3.41080271 3.08693363
0.78719277 1.33058952 5.52211583
3.02339223 2.84365054 4.68079536
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 87183. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3232. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 166.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 2738 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.2447521E+04 (-0.6411967E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -17892.58315773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.79109727
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01451782
eigenvalues EBANDS = 598.83223172
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2447.52078754 eV
energy without entropy = 2447.53530536 energy(sigma->0) = 2447.52562682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2090330E+04 (-0.2015523E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -17892.58315773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.79109727
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00326590
eigenvalues EBANDS = -1491.50870876
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.19109898 eV
energy without entropy = 357.19436488 energy(sigma->0) = 357.19218761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.4590243E+03 (-0.4476599E+03)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -17892.58315773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.79109727
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01294391
eigenvalues EBANDS = -1950.54924022
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.83322267 eV
energy without entropy = -101.84616658 energy(sigma->0) = -101.83753730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4207795E+02 (-0.4132698E+02)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -17892.58315773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.79109727
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00999569
eigenvalues EBANDS = -1992.62423953
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.91117020 eV
energy without entropy = -143.92116589 energy(sigma->0) = -143.91450209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1694493E+01 (-0.1685267E+01)
number of electron 165.9999909 magnetization
augmentation part 56.3478809 magnetization
Broyden mixing:
rms(total) = 0.28017E+01 rms(broyden)= 0.27992E+01
rms(prec ) = 0.31274E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -17892.58315773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.79109727
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00993136
eigenvalues EBANDS = -1994.31866850
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.60566350 eV
energy without entropy = -145.61559486 energy(sigma->0) = -145.60897395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2262935E+02 (-0.8687724E+01)
number of electron 165.9999932 magnetization
augmentation part 53.3598784 magnetization
Broyden mixing:
rms(total) = 0.10976E+01 rms(broyden)= 0.10949E+01
rms(prec ) = 0.11408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18066.19292104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.42752727
PAW double counting = 15913.05565376 -16142.55557766
entropy T*S EENTRO = 0.01291833
eigenvalues EBANDS = -1829.02353147
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.97631200 eV
energy without entropy = -122.98923033 energy(sigma->0) = -122.98061811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.7768278E-01 (-0.1082157E+01)
number of electron 165.9999930 magnetization
augmentation part 53.5185282 magnetization
Broyden mixing:
rms(total) = 0.66537E+00 rms(broyden)= 0.66524E+00
rms(prec ) = 0.69516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
1.0966 1.4676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18060.69469444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.47385106
PAW double counting = 17211.65799656 -17444.71664826
entropy T*S EENTRO = 0.04492597
eigenvalues EBANDS = -1830.11904448
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.05399478 eV
energy without entropy = -123.09892075 energy(sigma->0) = -123.06897011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1929831E+00 (-0.2078771E+00)
number of electron 165.9999929 magnetization
augmentation part 53.6116442 magnetization
Broyden mixing:
rms(total) = 0.23507E+00 rms(broyden)= 0.23491E+00
rms(prec ) = 0.26361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.1744 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18053.60085765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 723.82862336
PAW double counting = 18408.26744633 -18646.40121284
entropy T*S EENTRO = 0.01842565
eigenvalues EBANDS = -1831.27305531
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86101165 eV
energy without entropy = -122.87943730 energy(sigma->0) = -122.86715354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.7987798E-01 (-0.3467515E-01)
number of electron 165.9999928 magnetization
augmentation part 53.5559534 magnetization
Broyden mixing:
rms(total) = 0.79901E-01 rms(broyden)= 0.79742E-01
rms(prec ) = 0.99464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
2.3518 0.9229 0.9229 0.7462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18066.32777844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.22752285
PAW double counting = 18965.26748401 -19205.31490190
entropy T*S EENTRO = 0.03874501
eigenvalues EBANDS = -1816.97182400
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.78113368 eV
energy without entropy = -122.81987868 energy(sigma->0) = -122.79404868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1701093E-02 (-0.2073469E-01)
number of electron 165.9999929 magnetization
augmentation part 53.5234890 magnetization
Broyden mixing:
rms(total) = 0.68388E-01 rms(broyden)= 0.68144E-01
rms(prec ) = 0.83413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.3658 0.9546 0.9546 0.5911 0.5911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18072.56891047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.42257989
PAW double counting = 19069.96832287 -19310.48791878
entropy T*S EENTRO = 0.04023483
eigenvalues EBANDS = -1810.45335973
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77943258 eV
energy without entropy = -122.81966741 energy(sigma->0) = -122.79284419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.3590783E-02 (-0.6986260E-02)
number of electron 165.9999929 magnetization
augmentation part 53.5069698 magnetization
Broyden mixing:
rms(total) = 0.38236E-01 rms(broyden)= 0.37986E-01
rms(prec ) = 0.51711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
2.3440 1.4065 0.8682 0.8682 0.6987 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18074.20299143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.47384388
PAW double counting = 19079.61097376 -19320.27488581
entropy T*S EENTRO = 0.04201281
eigenvalues EBANDS = -1808.72441382
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77584180 eV
energy without entropy = -122.81785461 energy(sigma->0) = -122.78984607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1165385E-02 (-0.4368527E-02)
number of electron 165.9999929 magnetization
augmentation part 53.4986846 magnetization
Broyden mixing:
rms(total) = 0.29990E-01 rms(broyden)= 0.29769E-01
rms(prec ) = 0.40789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
2.2435 2.1087 0.9069 0.9069 0.7795 0.7795 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18078.52515909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.52289488
PAW double counting = 19073.86268054 -19314.78846425
entropy T*S EENTRO = 0.04048496
eigenvalues EBANDS = -1804.18906304
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77700718 eV
energy without entropy = -122.81749215 energy(sigma->0) = -122.79050217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.3036311E-03 (-0.6376905E-03)
number of electron 165.9999929 magnetization
augmentation part 53.4999481 magnetization
Broyden mixing:
rms(total) = 0.99609E-02 rms(broyden)= 0.98800E-02
rms(prec ) = 0.15283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
2.4617 2.4617 0.9259 0.9259 0.8310 0.8310 0.7495 0.3290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18081.14945117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.52219680
PAW double counting = 19066.75126005 -19307.89337410
entropy T*S EENTRO = 0.04077764
eigenvalues EBANDS = -1801.34773157
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77670355 eV
energy without entropy = -122.81748119 energy(sigma->0) = -122.79029610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.9105698E-03 (-0.1719719E-03)
number of electron 165.9999929 magnetization
augmentation part 53.5030933 magnetization
Broyden mixing:
rms(total) = 0.67959E-02 rms(broyden)= 0.67919E-02
rms(prec ) = 0.10954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
2.3973 2.3973 1.0748 1.0748 1.1097 0.9055 0.7690 0.7690 0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18083.84677792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.52480187
PAW double counting = 19058.57874677 -19299.83273157
entropy T*S EENTRO = 0.04100540
eigenvalues EBANDS = -1798.54227748
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77761412 eV
energy without entropy = -122.81861952 energy(sigma->0) = -122.79128259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1010976E-02 (-0.1159081E-03)
number of electron 165.9999929 magnetization
augmentation part 53.5026586 magnetization
Broyden mixing:
rms(total) = 0.89576E-02 rms(broyden)= 0.89429E-02
rms(prec ) = 0.11774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
2.3915 2.3915 2.1733 0.9776 0.9776 0.8151 0.8151 0.6719 0.6719 0.3283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18086.07958050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.54325770
PAW double counting = 19053.98130516 -19295.15679534
entropy T*S EENTRO = 0.04135766
eigenvalues EBANDS = -1796.40778859
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77862510 eV
energy without entropy = -122.81998276 energy(sigma->0) = -122.79241099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4111238E-03 (-0.1110750E-03)
number of electron 165.9999929 magnetization
augmentation part 53.5027107 magnetization
Broyden mixing:
rms(total) = 0.48745E-02 rms(broyden)= 0.47989E-02
rms(prec ) = 0.71754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
3.0067 2.4680 2.0027 0.9599 0.9411 0.9411 0.8507 0.8507 0.3284 0.6353
0.5760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18087.26881550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.54942488
PAW double counting = 19049.68091507 -19290.84113701
entropy T*S EENTRO = 0.04107857
eigenvalues EBANDS = -1795.24012104
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77903622 eV
energy without entropy = -122.82011479 energy(sigma->0) = -122.79272908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3903235E-03 (-0.4900091E-04)
number of electron 165.9999929 magnetization
augmentation part 53.5038427 magnetization
Broyden mixing:
rms(total) = 0.31126E-02 rms(broyden)= 0.30995E-02
rms(prec ) = 0.42225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
3.7292 2.4265 1.7075 1.7075 0.9783 0.9783 0.7888 0.7888 0.8317 0.6606
0.3284 0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18088.46688002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.55314568
PAW double counting = 19047.41521864 -19288.57629213
entropy T*S EENTRO = 0.04126890
eigenvalues EBANDS = -1794.04550642
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77942655 eV
energy without entropy = -122.82069545 energy(sigma->0) = -122.79318285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2808229E-03 (-0.1379175E-04)
number of electron 165.9999929 magnetization
augmentation part 53.5032826 magnetization
Broyden mixing:
rms(total) = 0.15221E-02 rms(broyden)= 0.15127E-02
rms(prec ) = 0.19028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
4.2643 2.3075 2.3075 1.3824 1.1306 1.0025 0.8548 0.8548 0.8249 0.8249
0.7450 0.3284 0.4651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18089.31747628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.56069886
PAW double counting = 19047.63814893 -19288.78623826
entropy T*S EENTRO = 0.04102647
eigenvalues EBANDS = -1793.21548590
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77970737 eV
energy without entropy = -122.82073384 energy(sigma->0) = -122.79338286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1043419E-03 (-0.3430112E-05)
number of electron 165.9999929 magnetization
augmentation part 53.5031960 magnetization
Broyden mixing:
rms(total) = 0.81977E-03 rms(broyden)= 0.81899E-03
rms(prec ) = 0.10371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
5.5004 2.6741 2.5200 1.4432 1.4432 0.9621 0.9621 0.8246 0.8246 0.8306
0.8306 0.7044 0.3284 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18089.66278347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.56295711
PAW double counting = 19049.04616156 -19290.17907689
entropy T*S EENTRO = 0.04110220
eigenvalues EBANDS = -1792.88779102
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77981171 eV
energy without entropy = -122.82091391 energy(sigma->0) = -122.79351244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5367867E-04 (-0.1724448E-05)
number of electron 165.9999929 magnetization
augmentation part 53.5031212 magnetization
Broyden mixing:
rms(total) = 0.48292E-03 rms(broyden)= 0.48015E-03
rms(prec ) = 0.55722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
5.8557 2.8052 2.4280 1.5639 1.5639 0.9038 0.9038 0.9722 0.9722 0.7823
0.7823 0.8152 0.7029 0.3284 0.4710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18089.88723868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.56400931
PAW double counting = 19050.18429573 -19291.30672906
entropy T*S EENTRO = 0.04113443
eigenvalues EBANDS = -1792.67495593
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77986539 eV
energy without entropy = -122.82099981 energy(sigma->0) = -122.79357686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5409995E-05 (-0.2607432E-06)
number of electron 165.9999929 magnetization
augmentation part 53.5031212 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1929.97610161
-Hartree energ DENC = -18089.91848444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.56354593
PAW double counting = 19050.19454677 -19291.31876798
entropy T*S EENTRO = 0.04112947
eigenvalues EBANDS = -1792.64145936
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77987080 eV
energy without entropy = -122.82100027 energy(sigma->0) = -122.79358062
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-105.7443 2-105.6143 3-105.3119 4-105.0682 5-105.3698
6-105.5639 7 -74.0123 8 -72.7641 9 -73.0785 10 -73.2867
11 -73.5108 12 -74.0691 13 -73.6006 14 -73.0930 15 -72.8259
16 -73.5651 17 -74.1410 18 -73.1184 19 -73.4346 20 -35.6232
21 -37.8236 22 -35.7780 23 -36.5531
E-fermi : 0.5721 XC(G=0): -7.6607 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7447 2.00000
2 -20.6656 2.00000
3 -20.5115 2.00000
4 -20.3976 2.00000
5 -20.3928 2.00000
6 -20.3044 2.00000
7 -20.2796 2.00000
8 -20.2418 2.00000
9 -20.1374 2.00000
10 -20.1247 2.00000
11 -20.0725 2.00000
12 -20.0713 2.00000
13 -20.0302 2.00000
14 -20.0255 2.00000
15 -19.9252 2.00000
16 -19.9224 2.00000
17 -19.9135 2.00000
18 -19.8879 2.00000
19 -19.8767 2.00000
20 -19.8734 2.00000
21 -19.8088 2.00000
22 -19.7564 2.00000
23 -19.7163 2.00000
24 -19.7159 2.00000
25 -19.6822 2.00000
26 -19.6690 2.00000
27 -19.6188 2.00000
28 -19.4819 2.00000
29 -19.4525 2.00000
30 -19.3970 2.00000
31 -18.1174 2.00000
32 -17.7525 2.00000
33 -17.0098 2.00000
34 -16.3665 2.00000
35 -16.2981 2.00000
36 -15.8936 2.00000
37 -15.7954 2.00000
38 -15.5457 2.00000
39 -15.4841 2.00000
40 -15.1959 2.00000
41 -15.1367 2.00000
42 -14.7615 2.00000
43 -14.6580 2.00000
44 -7.7347 2.00000
45 -7.2591 2.00000
46 -6.9452 2.00000
47 -6.0589 2.00000
48 -5.2988 2.00000
49 -4.9200 2.00000
50 -4.2815 2.00000
51 -3.3388 2.00000
52 -3.2247 2.00000
53 -3.1438 2.00000
54 -3.0401 2.00000
55 -2.9133 2.00000
56 -2.8938 2.00000
57 -2.6541 2.00000
58 -2.6147 2.00000
59 -2.5310 2.00000
60 -2.3037 2.00000
61 -2.0816 2.00000
62 -2.0697 2.00000
63 -1.9514 2.00000
64 -1.8352 2.00000
65 -1.7386 2.00000
66 -1.4987 2.00000
67 -1.4727 2.00000
68 -1.3119 2.00000
69 -0.8252 2.00000
70 -0.7051 2.00000
71 -0.5987 2.00000
72 -0.5219 2.00000
73 -0.2873 2.00000
74 -0.2423 2.00000
75 -0.1555 2.00000
76 -0.1100 2.00002
77 -0.0857 2.00003
78 -0.0721 2.00005
79 0.0384 2.00106
80 0.1450 2.01008
81 0.2084 2.02747
82 0.3663 2.05577
83 0.3989 2.01013
84 1.2699 -0.00001
85 1.4066 -0.00000
86 2.9895 -0.00000
87 3.3037 -0.00000
88 4.7357 -0.00000
89 5.0407 -0.00000
90 5.3039 -0.00000
91 5.7057 -0.00000
92 6.4648 0.00000
93 6.5775 0.00000
94 6.9261 0.00000
95 7.0783 0.00000
96 7.4220 0.00000
97 7.7911 0.00000
98 8.0290 0.00000
99 8.6685 0.00000
100 8.7956 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -20.8062 2.00000
2 -20.6221 2.00000
3 -20.5210 2.00000
4 -20.4334 2.00000
5 -20.3926 2.00000
6 -20.3563 2.00000
7 -20.2750 2.00000
8 -20.2410 2.00000
9 -20.1406 2.00000
10 -20.1271 2.00000
11 -20.0697 2.00000
12 -20.0402 2.00000
13 -20.0329 2.00000
14 -20.0210 2.00000
15 -19.9263 2.00000
16 -19.9195 2.00000
17 -19.9093 2.00000
18 -19.8844 2.00000
19 -19.8607 2.00000
20 -19.8236 2.00000
21 -19.7901 2.00000
22 -19.7342 2.00000
23 -19.7151 2.00000
24 -19.6818 2.00000
25 -19.6670 2.00000
26 -19.6607 2.00000
27 -19.6189 2.00000
28 -19.4814 2.00000
29 -19.4569 2.00000
30 -19.3970 2.00000
31 -18.0123 2.00000
32 -17.6899 2.00000
33 -17.1115 2.00000
34 -16.6296 2.00000
35 -16.1677 2.00000
36 -16.0382 2.00000
37 -15.8951 2.00000
38 -15.5668 2.00000
39 -15.4628 2.00000
40 -15.0153 2.00000
41 -14.9741 2.00000
42 -14.8267 2.00000
43 -14.7321 2.00000
44 -7.4965 2.00000
45 -6.6124 2.00000
46 -6.4479 2.00000
47 -5.9852 2.00000
48 -5.4927 2.00000
49 -5.1614 2.00000
50 -4.9150 2.00000
51 -4.4749 2.00000
52 -4.2587 2.00000
53 -3.7915 2.00000
54 -3.7014 2.00000
55 -3.4396 2.00000
56 -3.0281 2.00000
57 -2.8049 2.00000
58 -2.6458 2.00000
59 -2.5091 2.00000
60 -2.3193 2.00000
61 -2.0934 2.00000
62 -1.9096 2.00000
63 -1.6668 2.00000
64 -1.4560 2.00000
65 -1.3696 2.00000
66 -1.2220 2.00000
67 -1.0974 2.00000
68 -0.7955 2.00000
69 -0.6981 2.00000
70 -0.5660 2.00000
71 -0.5182 2.00000
72 -0.4144 2.00000
73 -0.3423 2.00000
74 -0.2479 2.00000
75 -0.1508 2.00000
76 -0.0828 2.00004
77 -0.0411 2.00013
78 -0.0029 2.00037
79 0.0495 2.00138
80 0.1059 2.00476
81 0.1709 2.01567
82 0.2509 2.04556
83 0.2841 2.06044
84 2.5060 -0.00000
85 2.7594 -0.00000
86 3.3265 -0.00000
87 3.7453 -0.00000
88 4.6151 -0.00000
89 5.0369 -0.00000
90 5.7009 -0.00000
91 5.8534 -0.00000
92 6.6285 0.00000
93 6.7994 0.00000
94 7.1276 0.00000
95 7.2429 0.00000
96 7.4945 0.00000
97 7.9475 0.00000
98 8.0511 0.00000
99 8.4916 0.00000
100 8.6337 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -20.8077 2.00000
2 -20.6209 2.00000
3 -20.5208 2.00000
4 -20.4307 2.00000
5 -20.3930 2.00000
6 -20.3561 2.00000
7 -20.2743 2.00000
8 -20.2418 2.00000
9 -20.1406 2.00000
10 -20.1269 2.00000
11 -20.0713 2.00000
12 -20.0411 2.00000
13 -20.0333 2.00000
14 -20.0210 2.00000
15 -19.9264 2.00000
16 -19.9187 2.00000
17 -19.9101 2.00000
18 -19.8844 2.00000
19 -19.8603 2.00000
20 -19.8245 2.00000
21 -19.7900 2.00000
22 -19.7343 2.00000
23 -19.7152 2.00000
24 -19.6812 2.00000
25 -19.6673 2.00000
26 -19.6600 2.00000
27 -19.6194 2.00000
28 -19.4814 2.00000
29 -19.4566 2.00000
30 -19.3970 2.00000
31 -18.0103 2.00000
32 -17.6946 2.00000
33 -17.1210 2.00000
34 -16.6125 2.00000
35 -16.1970 2.00000
36 -16.0406 2.00000
37 -15.8804 2.00000
38 -15.5600 2.00000
39 -15.4653 2.00000
40 -15.0244 2.00000
41 -14.9677 2.00000
42 -14.8188 2.00000
43 -14.7305 2.00000
44 -7.4923 2.00000
45 -6.6205 2.00000
46 -6.4266 2.00000
47 -5.9497 2.00000
48 -5.3826 2.00000
49 -5.1630 2.00000
50 -4.9441 2.00000
51 -4.4807 2.00000
52 -4.2708 2.00000
53 -3.7761 2.00000
54 -3.7393 2.00000
55 -3.4207 2.00000
56 -2.9102 2.00000
57 -2.7507 2.00000
58 -2.6519 2.00000
59 -2.4801 2.00000
60 -2.2798 2.00000
61 -2.1445 2.00000
62 -2.0214 2.00000
63 -1.7348 2.00000
64 -1.5169 2.00000
65 -1.4168 2.00000
66 -1.2586 2.00000
67 -1.0932 2.00000
68 -0.8987 2.00000
69 -0.7568 2.00000
70 -0.6519 2.00000
71 -0.5571 2.00000
72 -0.4648 2.00000
73 -0.3269 2.00000
74 -0.2312 2.00000
75 -0.1525 2.00000
76 -0.1039 2.00002
77 -0.0290 2.00018
78 0.0225 2.00071
79 0.0517 2.00145
80 0.1232 2.00671
81 0.1881 2.02051
82 0.2636 2.05146
83 0.3353 2.07038
84 2.5479 -0.00000
85 2.7749 -0.00000
86 3.4089 -0.00000
87 3.7821 -0.00000
88 4.5421 -0.00000
89 5.0435 -0.00000
90 5.6719 -0.00000
91 5.8794 -0.00000
92 6.4693 0.00000
93 6.8266 0.00000
94 7.1469 0.00000
95 7.2562 0.00000
96 7.6569 0.00000
97 7.9414 0.00000
98 8.0573 0.00000
99 8.4500 0.00000
100 8.6627 0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -20.7983 2.00000
2 -20.6215 2.00000
3 -20.4270 2.00000
4 -20.3999 2.00000
5 -20.3974 2.00000
6 -20.3665 2.00000
7 -20.2823 2.00000
8 -20.2416 2.00000
9 -20.1453 2.00000
10 -20.1287 2.00000
11 -20.0830 2.00000
12 -20.0681 2.00000
13 -20.0312 2.00000
14 -20.0304 2.00000
15 -19.9906 2.00000
16 -19.9265 2.00000
17 -19.9161 2.00000
18 -19.9048 2.00000
19 -19.8882 2.00000
20 -19.8777 2.00000
21 -19.8509 2.00000
22 -19.7392 2.00000
23 -19.7146 2.00000
24 -19.6801 2.00000
25 -19.6663 2.00000
26 -19.6610 2.00000
27 -19.6197 2.00000
28 -19.4817 2.00000
29 -19.4520 2.00000
30 -19.3964 2.00000
31 -17.8793 2.00000
32 -17.4759 2.00000
33 -16.7673 2.00000
34 -16.4794 2.00000
35 -16.0544 2.00000
36 -15.9713 2.00000
37 -15.8605 2.00000
38 -15.7251 2.00000
39 -15.6012 2.00000
40 -15.1755 2.00000
41 -15.1379 2.00000
42 -15.0585 2.00000
43 -14.8898 2.00000
44 -7.6316 2.00000
45 -6.6486 2.00000
46 -6.3529 2.00000
47 -6.1126 2.00000
48 -5.9591 2.00000
49 -5.3463 2.00000
50 -4.9057 2.00000
51 -4.6509 2.00000
52 -4.0811 2.00000
53 -3.5989 2.00000
54 -3.3189 2.00000
55 -3.2139 2.00000
56 -2.8933 2.00000
57 -2.7279 2.00000
58 -2.6871 2.00000
59 -2.4017 2.00000
60 -2.2492 2.00000
61 -2.1479 2.00000
62 -2.0234 2.00000
63 -1.7754 2.00000
64 -1.6532 2.00000
65 -1.3121 2.00000
66 -1.2050 2.00000
67 -0.8637 2.00000
68 -0.7883 2.00000
69 -0.6061 2.00000
70 -0.5500 2.00000
71 -0.5271 2.00000
72 -0.4620 2.00000
73 -0.3648 2.00000
74 -0.2758 2.00000
75 -0.2064 2.00000
76 -0.1186 2.00001
77 -0.0891 2.00003
78 0.0101 2.00052
79 0.0416 2.00114
80 0.2528 2.04645
81 0.3285 2.07090
82 0.4243 1.94542
83 0.4542 1.83077
84 2.1509 -0.00000
85 2.8730 -0.00000
86 3.2659 -0.00000
87 3.8080 -0.00000
88 4.5987 -0.00000
89 4.8060 -0.00000
90 5.8978 0.00000
91 6.0858 0.00000
92 6.6327 0.00000
93 7.0999 0.00000
94 7.2639 0.00000
95 7.3916 0.00000
96 7.4934 0.00000
97 7.7673 0.00000
98 8.2436 0.00000
99 8.5033 0.00000
100 8.8214 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -20.6880 2.00000
2 -20.6703 2.00000
3 -20.5060 2.00000
4 -20.4409 2.00000
5 -20.4152 2.00000
6 -20.3035 2.00000
7 -20.2764 2.00000
8 -20.2429 2.00000
9 -20.2032 2.00000
10 -20.1357 2.00000
11 -20.1227 2.00000
12 -20.0677 2.00000
13 -20.0343 2.00000
14 -20.0319 2.00000
15 -19.9266 2.00000
16 -19.9234 2.00000
17 -19.9149 2.00000
18 -19.8814 2.00000
19 -19.8710 2.00000
20 -19.8422 2.00000
21 -19.8276 2.00000
22 -19.7774 2.00000
23 -19.7142 2.00000
24 -19.7122 2.00000
25 -19.6799 2.00000
26 -19.6604 2.00000
27 -19.6191 2.00000
28 -19.4803 2.00000
29 -19.4552 2.00000
30 -19.3965 2.00000
31 -17.8070 2.00000
32 -17.2221 2.00000
33 -16.9908 2.00000
34 -16.4285 2.00000
35 -16.2838 2.00000
36 -15.9948 2.00000
37 -15.8627 2.00000
38 -15.7667 2.00000
39 -15.5105 2.00000
40 -15.2098 2.00000
41 -15.0587 2.00000
42 -14.9905 2.00000
43 -14.9309 2.00000
44 -7.5572 2.00000
45 -6.7421 2.00000
46 -6.4169 2.00000
47 -6.0775 2.00000
48 -5.8368 2.00000
49 -5.6363 2.00000
50 -4.7940 2.00000
51 -4.4539 2.00000
52 -3.7058 2.00000
53 -3.5549 2.00000
54 -3.3717 2.00000
55 -3.1153 2.00000
56 -2.9497 2.00000
57 -2.8629 2.00000
58 -2.6211 2.00000
59 -2.5612 2.00000
60 -2.4643 2.00000
61 -2.2765 2.00000
62 -1.9897 2.00000
63 -1.6852 2.00000
64 -1.6397 2.00000
65 -1.4144 2.00000
66 -1.3851 2.00000
67 -1.1112 2.00000
68 -0.6739 2.00000
69 -0.6331 2.00000
70 -0.5832 2.00000
71 -0.5119 2.00000
72 -0.4046 2.00000
73 -0.3186 2.00000
74 -0.2407 2.00000
75 -0.2293 2.00000
76 -0.1548 2.00000
77 -0.0608 2.00007
78 0.0561 2.00161
79 0.1445 2.00999
80 0.2224 2.03298
81 0.4104 1.98449
82 0.4318 1.92084
83 0.4559 1.82271
84 2.5012 -0.00000
85 2.8926 -0.00000
86 3.1605 -0.00000
87 3.6269 -0.00000
88 4.0333 -0.00000
89 5.2863 -0.00000
90 5.9550 0.00000
91 6.1686 0.00000
92 6.8698 0.00000
93 7.0447 0.00000
94 7.1725 0.00000
95 7.4192 0.00000
96 7.6682 0.00000
97 7.9728 0.00000
98 8.1445 0.00000
99 8.3837 0.00000
100 8.7011 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
-20.821 -0.023 0.097 -0.004 -0.001 5.272 0.011 -0.046
-0.023 -20.855 -0.008 -0.057 0.008 0.011 5.289 0.003
0.097 -0.008 -20.849 -0.016 -0.016 -0.046 0.003 5.286
-0.004 -0.057 -0.016 -20.824 -0.021 0.002 0.028 0.007
-0.001 0.008 -0.016 -0.021 -20.834 0.000 -0.004 0.008
5.272 0.011 -0.046 0.002 0.000 3.414 -0.004 0.017
0.011 5.289 0.003 0.028 -0.004 -0.004 3.410 -0.001
-0.046 0.003 5.286 0.007 0.008 0.017 -0.001 3.414
0.002 0.028 0.007 5.274 0.010 -0.002 -0.012 -0.003
0.000 -0.004 0.008 0.010 5.278 0.000 0.002 -0.003
-0.003 -0.001 0.001 -0.002 0.000 0.013 -0.002 0.007
0.013 0.001 -0.000 0.006 -0.002 -0.022 0.002 -0.011
0.007 -0.008 0.009 0.000 0.015 -0.001 0.001 -0.003
0.000 -0.015 -0.009 0.008 -0.000 -0.002 0.005 0.002
-0.015 0.000 -0.004 -0.008 0.008 0.005 -0.002 0.001
0.011 -0.012 0.013 0.001 0.024 -0.002 0.002 -0.004
0.001 -0.024 -0.015 0.012 -0.000 -0.003 0.007 0.003
-0.023 0.001 -0.006 -0.012 0.012 0.007 -0.003 0.001
total augmentation occupancy for first ion, spin component: 1
1.998 -0.000 -0.000 -0.000 0.000 0.008 -0.000 0.008 -0.001 -0.000 -0.003 -0.010 -0.111 0.053 0.158 0.066
-0.000 1.999 -0.000 0.001 0.000 -0.000 0.005 -0.001 0.005 0.001 -0.002 -0.001 0.088 0.098 0.053 -0.056
-0.000 -0.000 2.000 -0.000 0.000 0.008 -0.001 0.012 -0.003 0.001 0.004 0.002 -0.090 0.045 0.083 0.055
-0.000 0.001 -0.000 1.998 -0.000 -0.001 0.005 -0.003 0.006 -0.001 -0.003 -0.004 0.053 -0.004 0.067 -0.034
0.000 0.000 0.000 -0.000 1.996 -0.000 0.001 0.001 -0.001 -0.005 -0.001 0.002 -0.097 -0.010 -0.038 0.061
0.008 -0.000 0.008 -0.001 -0.000 0.133 -0.004 0.087 -0.001 -0.002 -0.070 -0.003 -0.165 0.169 0.183 0.056
-0.000 0.005 -0.001 0.005 0.001 -0.004 0.090 -0.010 0.040 0.005 -0.013 0.001 0.172 0.024 0.159 -0.056
0.008 -0.001 0.012 -0.003 0.001 0.087 -0.010 0.124 -0.019 -0.000 0.023 0.009 -0.112 0.023 0.153 0.037
-0.001 0.005 -0.003 0.006 -0.001 -0.001 0.040 -0.019 0.105 0.003 -0.035 0.001 0.169 0.098 0.112 -0.056
-0.000 0.001 0.001 -0.001 -0.005 -0.002 0.005 -0.000 0.003 0.052 0.008 0.000 -0.032 -0.024 0.012 0.006
-0.003 -0.002 0.004 -0.003 -0.001 -0.070 -0.013 0.023 -0.035 0.008 1.582 0.085 0.317 0.170 -0.150 -0.138
-0.010 -0.001 0.002 -0.004 0.002 -0.003 0.001 0.009 0.001 0.000 0.085 0.012 0.028 0.042 -0.015 -0.014
-0.111 0.088 -0.090 0.053 -0.097 -0.165 0.172 -0.112 0.169 -0.032 0.317 0.028 2.989 -0.085 -0.655 -0.970
0.053 0.098 0.045 -0.004 -0.010 0.169 0.024 0.023 0.098 -0.024 0.170 0.042 -0.085 3.776 -0.170 0.015
0.158 0.053 0.083 0.067 -0.038 0.183 0.159 0.153 0.112 0.012 -0.150 -0.015 -0.655 -0.170 3.194 0.251
0.066 -0.056 0.055 -0.034 0.061 0.056 -0.056 0.037 -0.056 0.006 -0.138 -0.014 -0.970 0.015 0.251 0.339
-0.034 -0.061 -0.031 0.006 0.006 -0.055 -0.000 -0.011 -0.028 0.007 -0.098 -0.018 0.012 -1.287 0.054 0.000
-0.094 -0.034 -0.049 -0.044 0.024 -0.057 -0.055 -0.046 -0.040 -0.007 0.063 0.009 0.251 0.052 -1.036 -0.101
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 318.36064 318.36064 318.36064
Ewald 9646.17143 9488.62093-17204.83804 243.81586 152.57435 66.61659
Hartree 14662.82592 14581.42047-11154.32627 134.55753 85.96201 42.88499
E(xc) -827.51557 -828.08020 -827.32062 0.58534 0.25750 0.00043
Local -27333.25976-27106.65972 25367.63911 -368.25683 -230.26716 -105.83237
n-local 31.99544 30.61919 28.08817 2.24490 2.67631 -1.00011
augment 1186.27640 1187.29789 1186.17865 -0.65737 -0.69615 0.06022
Kinetic 2298.09989 2314.79884 2269.74728 -11.77392 -14.93104 -0.95393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0456208 -13.6219699 -16.4710866 0.5155064 -4.4241860 1.7758207
in kB -66.2357912 -52.9321849 -64.0032690 2.0031523 -17.1914807 6.9004755
external PRESSURE = -61.0570817 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.848E+02 0.198E+02 -.370E+02 0.808E+02 -.121E+02 0.402E+02 0.448E+01 -.785E+01 -.327E+01 -.639E-03 0.155E-02 -.276E-02
-.130E+02 0.416E+01 -.225E+04 0.123E+02 -.351E+01 0.224E+04 0.675E+00 -.592E+00 0.453E+01 0.518E-04 -.140E-03 -.436E-02
0.376E+02 -.732E+01 -.119E+04 -.351E+02 0.518E+01 0.119E+04 -.186E+01 0.174E+01 0.352E+01 0.378E-03 -.283E-03 -.109E-01
-.181E+02 -.133E+02 0.125E+04 0.194E+02 0.145E+02 -.125E+04 -.916E+00 -.870E+00 -.943E+00 0.901E-03 0.618E-03 -.462E-02
-.127E+02 -.158E+02 0.223E+04 0.123E+02 0.154E+02 -.222E+04 0.338E+00 0.348E+00 -.641E+01 -.461E-04 0.992E-04 0.315E-02
0.302E+02 0.469E+02 -.176E+02 -.335E+02 -.501E+02 0.163E+02 0.341E+01 0.330E+01 0.111E+01 -.198E-02 -.181E-02 -.108E-01
-.472E+02 -.472E+02 -.464E+03 0.477E+02 0.486E+02 0.463E+03 -.287E+00 -.142E+01 0.530E+00 -.511E-04 -.159E-04 -.414E-02
0.496E+02 -.483E+02 0.421E+02 -.600E+02 0.576E+02 -.562E+02 0.107E+02 -.952E+01 0.143E+02 -.243E-03 -.171E-04 -.248E-02
0.755E+02 -.769E+02 -.100E+04 -.882E+02 0.906E+02 0.101E+04 0.126E+02 -.137E+02 -.145E+02 -.372E-04 0.106E-03 0.859E-03
-.724E+02 0.705E+02 -.999E+03 0.857E+02 -.827E+02 0.101E+04 -.134E+02 0.122E+02 -.160E+02 0.724E-04 -.398E-04 0.100E-02
0.191E+02 0.191E+02 0.445E+02 -.243E+02 -.165E+02 -.424E+02 0.575E+01 -.303E+01 -.286E+01 0.345E-03 0.156E-03 -.212E-02
0.319E+02 0.525E+02 -.497E+03 -.340E+02 -.536E+02 0.498E+03 0.252E+01 0.101E+01 -.989E+00 -.109E-03 0.199E-03 -.414E-02
-.387E+02 0.496E+02 0.439E+03 0.381E+02 -.526E+02 -.434E+03 0.753E+00 0.299E+01 -.435E+01 -.214E-04 -.138E-03 -.230E-02
0.611E+02 0.616E+02 0.104E+04 -.721E+02 -.727E+02 -.106E+04 0.111E+02 0.111E+02 0.184E+02 -.158E-03 -.179E-03 -.695E-03
0.653E+02 0.630E+02 -.661E+02 -.761E+02 -.736E+02 0.778E+02 0.109E+02 0.108E+02 -.113E+02 0.276E-03 0.109E-03 -.414E-02
0.525E+02 -.363E+02 0.430E+03 -.557E+02 0.351E+02 -.424E+03 0.316E+01 0.131E+01 -.505E+01 -.207E-03 -.193E-04 -.233E-02
-.361E+02 -.478E+02 0.629E+02 0.260E+02 0.443E+02 -.841E+02 0.108E+02 0.405E+01 0.222E+02 -.613E-04 -.573E-04 -.371E-02
-.554E+02 -.555E+02 0.103E+04 0.665E+02 0.667E+02 -.105E+04 -.112E+02 -.113E+02 0.181E+02 0.781E-04 0.102E-03 -.481E-03
0.151E+02 0.925E+01 -.667E+02 -.198E+02 -.784E+01 0.762E+02 0.449E+01 -.219E+01 -.999E+01 -.805E-03 -.380E-03 -.249E-02
-.306E+02 -.223E+02 0.288E+02 0.329E+02 0.239E+02 -.292E+02 -.234E+01 -.123E+01 0.433E+00 0.465E-04 -.309E-04 -.360E-03
-.366E+02 -.275E+02 -.673E+02 0.393E+02 0.295E+02 0.720E+02 -.318E+01 -.223E+01 -.596E+01 0.237E-03 0.154E-03 -.276E-03
-.770E+01 0.214E+02 0.365E+02 0.753E+01 -.207E+02 -.359E+02 -.169E+01 0.889E+00 0.192E+01 0.193E-05 0.614E-04 -.237E-03
-.319E+02 -.158E+02 0.195E+02 0.306E+02 0.147E+02 -.213E+02 0.344E+00 0.442E+00 0.809E+00 0.332E-04 0.188E-04 -.404E-03
-----------------------------------------------------------------------------------------------
-.473E+02 0.376E+01 -.421E+01 0.959E-13 -.284E-13 -.302E-12 0.473E+02 -.377E+01 0.428E+01 -.194E-02 0.570E-04 -.587E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99384 3.09630 6.68011 0.497546 -0.209934 -0.087379
3.08200 3.08178 9.86111 -0.067679 0.056053 -0.416180
0.68164 0.70110 8.30224 0.617696 -0.387295 -0.088488
3.93279 4.13954 0.62958 0.354708 0.333311 -0.104979
1.54789 1.76458 17.69713 -0.080091 -0.051502 0.151120
1.43156 1.60893 2.54632 0.183629 0.185922 -0.276685
3.97504 4.01812 8.25622 0.182537 -0.035475 -0.070475
1.59887 4.50127 6.62731 0.327530 -0.172156 0.251238
1.70787 4.46868 10.06400 -0.076179 -0.017496 0.103859
4.48174 1.70509 10.06950 -0.035010 -0.031486 -0.256942
4.72714 1.64855 6.43573 0.499547 -0.468569 -0.761552
2.12718 2.13130 8.31520 0.368641 -0.152550 -0.597159
2.41321 0.74535 0.83349 0.158413 -0.063531 0.471743
0.17513 0.38369 17.33579 -0.010549 -0.019392 -0.040967
0.01382 0.22407 2.42056 0.172996 0.215397 0.412539
0.52750 2.61028 0.84635 -0.053422 0.163203 0.444696
2.85360 3.10990 2.23033 0.779495 0.532622 1.072708
2.92586 3.14129 17.39500 -0.101373 -0.101130 -0.146464
1.91404 2.17086 4.51591 -0.273871 -0.784536 -0.480650
3.79632 3.36397 4.94531 -0.070554 0.332302 0.068870
3.30005 3.41080 3.08693 -0.525618 -0.229527 -1.253730
0.78719 1.33059 5.52212 -1.861212 1.582348 2.516190
3.02339 2.84365 4.68080 -0.987179 -0.676580 -0.911313
-----------------------------------------------------------------------------------
total drift: -0.000915 -0.014650 0.013358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.7798707997 eV
energy without entropy= -122.8210002666 energy(sigma->0) = -122.79358062
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.845 0.811 10.109 11.765
2 0.895 0.871 10.100 11.866
3 0.786 0.791 10.134 11.711
4 0.778 0.816 10.155 11.749
5 0.878 0.905 10.121 11.904
6 0.834 0.798 10.109 11.740
7 1.260 2.863 0.003 4.126
8 1.275 2.784 0.003 4.062
9 1.279 2.746 0.003 4.029
10 1.281 2.740 0.003 4.025
11 1.259 2.784 0.003 4.046
12 1.262 2.856 0.003 4.122
13 1.260 2.859 0.003 4.122
14 1.278 2.754 0.003 4.035
15 1.270 2.785 0.003 4.058
16 1.260 2.857 0.003 4.120
17 1.254 2.890 0.008 4.152
18 1.275 2.764 0.003 4.043
19 1.275 2.765 0.003 4.043
20 0.144 0.001 0.000 0.145
21 0.143 0.005 0.000 0.148
22 0.092 0.002 0.000 0.094
23 0.120 0.003 0.000 0.123
--------------------------------------------------
tot 22.00 41.45 60.78 124.23
total amount of memory used by VASP MPI-rank0 87183. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3232. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 78.058
User time (sec): 63.224
System time (sec): 14.833
Elapsed time (sec): 78.053
Maximum memory used (kb): 550104.
Average memory used (kb): N/A
Minor page faults: 189205
Major page faults: 0
Voluntary context switches: 1012