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 2023.11.18 08:48:01
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 = 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 0.77 0.32 0.73
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 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 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 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
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 = 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 = 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
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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.135 0.514 0.501- 30 1.67 6 1.87 3 1.87 4 1.88
2 0.359 0.597 0.529- 31 1.66 7 1.87 8 1.89
3 0.176 0.428 0.467- 11 1.09 10 1.09 12 1.09 1 1.87
4 0.076 0.509 0.445- 13 1.10 15 1.10 14 1.10 1 1.88
5 0.099 0.549 0.656- 16 1.10 18 1.10 17 1.10 30 1.42
6 0.163 0.620 0.484- 20 0.86 19 1.07 1 1.87
7 0.372 0.550 0.633- 23 1.10 22 1.10 21 1.10 2 1.87
8 0.375 0.712 0.527- 25 1.10 24 1.10 26 1.10 2 1.89
9 0.397 0.562 0.375- 27 1.06 29 1.07 28 1.07 31 1.42
10 0.210 0.430 0.500- 3 1.09
11 0.159 0.367 0.479- 3 1.09
12 0.184 0.432 0.400- 3 1.09
13 0.052 0.558 0.466- 4 1.10
14 0.081 0.516 0.377- 4 1.10
15 0.059 0.448 0.456- 4 1.10
16 0.095 0.517 0.716- 5 1.10
17 0.116 0.610 0.666- 5 1.10
18 0.063 0.560 0.630- 5 1.10
19 0.157 0.643 0.421- 6 1.07
20 0.155 0.661 0.516- 6 0.86
21 0.364 0.483 0.635- 7 1.10
22 0.410 0.558 0.648- 7 1.10
23 0.351 0.580 0.683- 7 1.10
24 0.367 0.741 0.466- 8 1.10
25 0.354 0.746 0.574- 8 1.10
26 0.413 0.722 0.541- 8 1.10
27 0.431 0.541 0.355- 9 1.06
28 0.370 0.531 0.340- 9 1.07
29 0.395 0.627 0.361- 9 1.07
30 0.127 0.497 0.603- 5 1.42 1 1.67
31 0.393 0.545 0.462- 9 1.42 2 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 16.0000000000
C/A-ratio = 1.7500000000
Lattice vectors:
A1 = ( 0.0000000000, 16.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.0000000000)
A3 = ( 28.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 7168.0000
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
position of ions in fractional coordinates (direct lattice)
0.135434180 0.514455690 0.500877970
0.359139510 0.597336070 0.529051760
0.175741590 0.427806070 0.466946010
0.076469330 0.508729030 0.444950840
0.099243700 0.548732390 0.655565120
0.162743050 0.619550440 0.483520310
0.372220210 0.550018930 0.633372070
0.374536490 0.712079880 0.527224210
0.397302050 0.562222490 0.375415630
0.209911040 0.430109260 0.500086930
0.159065360 0.367353590 0.479390030
0.183552840 0.431641350 0.400024940
0.051755450 0.557898730 0.465541790
0.081444980 0.516271080 0.377134230
0.058996960 0.448172640 0.455672770
0.095488120 0.517347560 0.716198760
0.116418700 0.609986360 0.666057620
0.063212670 0.559619130 0.629934370
0.156861400 0.642909740 0.421474820
0.155351600 0.660867590 0.515750760
0.363575740 0.483111980 0.634535520
0.410235170 0.557551420 0.648310330
0.351324360 0.580494740 0.682713410
0.367111930 0.740960690 0.466385270
0.353638740 0.746044020 0.574236090
0.412561830 0.721550400 0.541315680
0.431048560 0.540568260 0.354604690
0.370382750 0.530637480 0.339539620
0.394853620 0.627176740 0.361051930
0.127141920 0.496904640 0.602836090
0.393331870 0.545287240 0.462217550
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.035714286 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 1.000000000
Length of vectors
0.035714286 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 50
number of dos NEDOS = 301 number of ions NIONS = 31
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 140 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 280 NGYF= 160 NGZF= 160
support grid NGXF= 280 NGYF= 160 NGZF= 160
ions per type = 2 7 20 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 45.66 26.09 26.09*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
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= -0.179E-25a.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 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 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 = 0.50E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 231.23 1560.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.346560 0.654903 1.634112 0.120104
Thomas-Fermi vector in A = 1.255287
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 16
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 : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.13543418 0.51445569 0.50087797
0.35913951 0.59733607 0.52905176
0.17574159 0.42780607 0.46694601
0.07646933 0.50872903 0.44495084
0.09924370 0.54873239 0.65556512
0.16274305 0.61955044 0.48352031
0.37222021 0.55001893 0.63337207
0.37453649 0.71207988 0.52722421
0.39730205 0.56222249 0.37541563
0.20991104 0.43010926 0.50008693
0.15906536 0.36735359 0.47939003
0.18355284 0.43164135 0.40002494
0.05175545 0.55789873 0.46554179
0.08144498 0.51627108 0.37713423
0.05899696 0.44817264 0.45567277
0.09548812 0.51734756 0.71619876
0.11641870 0.60998636 0.66605762
0.06321267 0.55961913 0.62993437
0.15686140 0.64290974 0.42147482
0.15535160 0.66086759 0.51575076
0.36357574 0.48311198 0.63453552
0.41023517 0.55755142 0.64831033
0.35132436 0.58049474 0.68271341
0.36711193 0.74096069 0.46638527
0.35363874 0.74604402 0.57423609
0.41256183 0.72155040 0.54131568
0.43104856 0.54056826 0.35460469
0.37038275 0.53063748 0.33953962
0.39485362 0.62717674 0.36105193
0.12714192 0.49690464 0.60283609
0.39333187 0.54528724 0.46221755
position of ions in cartesian coordinates (Angst):
3.79215704 8.23129104 8.01404752
10.05590628 9.55737712 8.46482816
4.92076452 6.84489712 7.47113616
2.14114124 8.13966448 7.11921344
2.77882360 8.77971824 10.48904192
4.55680540 9.91280704 7.73632496
10.42216588 8.80030288 10.13395312
10.48702172 11.39327808 8.43558736
11.12445740 8.99555984 6.00665008
5.87750912 6.88174816 8.00139088
4.45383008 5.87765744 7.67024048
5.13947952 6.90626160 6.40039904
1.44915260 8.92637968 7.44866864
2.28045944 8.26033728 6.03414768
1.65191488 7.17076224 7.29076432
2.67366736 8.27756096 11.45918016
3.25972360 9.75978176 10.65692192
1.76995476 8.95390608 10.07894992
4.39211920 10.28655584 6.74359712
4.34984480 10.57388144 8.25201216
10.18012072 7.72979168 10.15256832
11.48658476 8.92082272 10.37296528
9.83708208 9.28791584 10.92341456
10.27913404 11.85537104 7.46216432
9.90188472 11.93670432 9.18777744
11.55173124 11.54480640 8.66105088
12.06935968 8.64909216 5.67367504
10.37071700 8.49019968 5.43263392
11.05590136 10.03482784 5.77683088
3.55997376 7.95047424 9.64537744
11.01329236 8.72459584 7.39548080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 130171
maximum and minimum number of plane-waves per node : 130171 130171
maximum number of plane-waves: 130171
maximum index in each direction:
IXMAX= 45 IYMAX= 26 IZMAX= 26
IXMIN= -45 IYMIN= -26 IZMIN= -26
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 192 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 506619. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2503. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 91 NGY = 53 NGZ = 53
(NGX =280 NGY =160 NGZ =160)
gives a total of 255619 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 2035 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4642306E+03 (-0.1467668E+04)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5685.49839998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90407706
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = -0.04736583
eigenvalues EBANDS = -476.90786378
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 464.23057925 eV
energy without entropy = 464.27794508 energy(sigma->0) = 464.24636786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3819497E+03 (-0.3598795E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5685.49839998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90407706
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.02938578
eigenvalues EBANDS = -858.93431316
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.28088148 eV
energy without entropy = 82.25149570 energy(sigma->0) = 82.27108622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2222859E+03 (-0.2185045E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5685.49839998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90407706
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01165779
eigenvalues EBANDS = -1081.20251223
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.00504558 eV
energy without entropy = -140.01670337 energy(sigma->0) = -140.00893151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4185820E+02 (-0.4162180E+02)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5685.49839998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90407706
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1123.06065128
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.86324661 eV
energy without entropy = -181.87484242 energy(sigma->0) = -181.86711188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1364092E+01 (-0.1362351E+01)
number of electron 67.9999930 magnetization
augmentation part 2.5513592 magnetization
Broyden mixing:
rms(total) = 0.25620E+01 rms(broyden)= 0.25605E+01
rms(prec ) = 0.27128E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5685.49839998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90407706
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1124.42474316
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.22733849 eV
energy without entropy = -183.23893430 energy(sigma->0) = -183.23120376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.2056230E+02 (-0.8471195E+01)
number of electron 67.9999930 magnetization
augmentation part 2.0246854 magnetization
Broyden mixing:
rms(total) = 0.14665E+01 rms(broyden)= 0.14649E+01
rms(prec ) = 0.15526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9573
0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5841.79310781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.87749702
PAW double counting = 2992.89021540 -2967.01373829
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -954.99181060
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.66504268 eV
energy without entropy = -162.67663849 energy(sigma->0) = -162.66890795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.1211230E+01 (-0.5894933E+01)
number of electron 67.9999927 magnetization
augmentation part 2.0483918 magnetization
Broyden mixing:
rms(total) = 0.94824E+00 rms(broyden)= 0.94666E+00
rms(prec ) = 0.10239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
1.4458 0.5782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5892.60110673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.86393481
PAW double counting = 4001.31972172 -3975.76491345
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -905.63735084
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.45381288 eV
energy without entropy = -161.46540869 energy(sigma->0) = -161.45767815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3140224E+01 (-0.3720398E+00)
number of electron 67.9999929 magnetization
augmentation part 2.0038060 magnetization
Broyden mixing:
rms(total) = 0.48902E+00 rms(broyden)= 0.48894E+00
rms(prec ) = 0.53603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
2.0092 1.2711 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5936.44214850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.60573553
PAW double counting = 4879.84644678 -4854.38475833
entropy T*S EENTRO = 0.00303538
eigenvalues EBANDS = -861.29620562
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.31358896 eV
energy without entropy = -158.31662433 energy(sigma->0) = -158.31460075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2239566E+01 (-0.3856900E+01)
number of electron 67.9999933 magnetization
augmentation part 1.9568550 magnetization
Broyden mixing:
rms(total) = 0.77732E+00 rms(broyden)= 0.77576E+00
rms(prec ) = 0.89040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
2.0689 1.3537 0.5919 0.5919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5970.35803653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.60815435
PAW double counting = 5580.10644460 -5554.54947008
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -831.72614852
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.55315456 eV
energy without entropy = -160.56475037 energy(sigma->0) = -160.55701983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.2383838E+01 (-0.1320958E+00)
number of electron 67.9999933 magnetization
augmentation part 1.9583433 magnetization
Broyden mixing:
rms(total) = 0.62906E+00 rms(broyden)= 0.62897E+00
rms(prec ) = 0.72997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.1732 1.3270 0.6497 0.8481 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5975.64556348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.83038201
PAW double counting = 5622.23465230 -5596.71911603
entropy T*S EENTRO = 0.05009118
eigenvalues EBANDS = -824.27406810
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.16931631 eV
energy without entropy = -158.21940749 energy(sigma->0) = -158.18601337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3248159E+00 (-0.2146664E+01)
number of electron 67.9999929 magnetization
augmentation part 2.0206263 magnetization
Broyden mixing:
rms(total) = 0.46415E+00 rms(broyden)= 0.46079E+00
rms(prec ) = 0.53928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.2011 1.3536 1.0123 0.6939 0.6939 0.5743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5979.72961946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.97419840
PAW double counting = 5648.86192481 -5623.35914715
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -820.60739040
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.49413217 eV
energy without entropy = -158.50572801 energy(sigma->0) = -158.49799745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.5099014E+00 (-0.3132149E-01)
number of electron 67.9999929 magnetization
augmentation part 2.0107567 magnetization
Broyden mixing:
rms(total) = 0.41730E+00 rms(broyden)= 0.41716E+00
rms(prec ) = 0.49210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
1.9418 1.9418 0.6915 0.6915 0.9256 0.9256 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5986.35054561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.18506300
PAW double counting = 5665.36679286 -5639.85021362
entropy T*S EENTRO = 0.04984801
eigenvalues EBANDS = -813.73948123
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.98423078 eV
energy without entropy = -158.03407879 energy(sigma->0) = -158.00084679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.1766083E+00 (-0.3083485E+00)
number of electron 67.9999932 magnetization
augmentation part 1.9648233 magnetization
Broyden mixing:
rms(total) = 0.33051E+00 rms(broyden)= 0.32787E+00
rms(prec ) = 0.38244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0390
1.8960 1.8960 1.0532 0.6640 0.7912 0.7912 0.6104 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5990.89130061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.25795709
PAW double counting = 5641.40459172 -5615.85955220
entropy T*S EENTRO = -0.03558030
eigenvalues EBANDS = -809.03804402
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.80762251 eV
energy without entropy = -157.77204221 energy(sigma->0) = -157.79576241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.3170188E-01 (-0.1420192E+00)
number of electron 67.9999930 magnetization
augmentation part 1.9959608 magnetization
Broyden mixing:
rms(total) = 0.16334E+00 rms(broyden)= 0.16204E+00
rms(prec ) = 0.19524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
2.3543 2.3543 1.1766 0.6401 0.6401 0.9354 0.9354 0.6230 0.4710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5992.77879096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.29007775
PAW double counting = 5640.16360351 -5614.61704653
entropy T*S EENTRO = -0.03113840
eigenvalues EBANDS = -807.15693179
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.77592062 eV
energy without entropy = -157.74478222 energy(sigma->0) = -157.76554116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1929537E-01 (-0.1059575E-01)
number of electron 67.9999931 magnetization
augmentation part 1.9878025 magnetization
Broyden mixing:
rms(total) = 0.31292E-01 rms(broyden)= 0.31035E-01
rms(prec ) = 0.41129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
2.6429 2.6429 1.3188 0.6424 0.6424 1.0142 1.0142 0.7349 0.5523 0.5523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -5999.28012667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.38881113
PAW double counting = 5612.90943951 -5587.34061025
entropy T*S EENTRO = -0.05549909
eigenvalues EBANDS = -800.73294569
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.75662526 eV
energy without entropy = -157.70112617 energy(sigma->0) = -157.73812556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.9248434E-02 (-0.1413457E-01)
number of electron 67.9999931 magnetization
augmentation part 1.9762877 magnetization
Broyden mixing:
rms(total) = 0.12825E+00 rms(broyden)= 0.12784E+00
rms(prec ) = 0.15007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
3.1871 2.5026 1.4813 1.4813 0.6490 0.6490 0.9428 0.9428 0.6685 0.5865
0.5865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6004.88096715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.48840188
PAW double counting = 5600.75370437 -5575.17988850
entropy T*S EENTRO = -0.05994926
eigenvalues EBANDS = -795.24148084
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.76587369 eV
energy without entropy = -157.70592443 energy(sigma->0) = -157.74589061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4272969E-02 (-0.3486425E-01)
number of electron 67.9999930 magnetization
augmentation part 1.9919067 magnetization
Broyden mixing:
rms(total) = 0.12333E+00 rms(broyden)= 0.12267E+00
rms(prec ) = 0.14468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
3.6909 2.2691 1.9828 1.3712 0.6492 0.6492 1.0236 1.0236 1.0344 0.6542
0.5742 0.5742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6009.24050806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.54013780
PAW double counting = 5595.01870322 -5569.44566974
entropy T*S EENTRO = -0.04220109
eigenvalues EBANDS = -790.95491459
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.77014666 eV
energy without entropy = -157.72794557 energy(sigma->0) = -157.75607963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2507089E-02 (-0.5155872E-03)
number of electron 67.9999930 magnetization
augmentation part 1.9906851 magnetization
Broyden mixing:
rms(total) = 0.10794E+00 rms(broyden)= 0.10793E+00
rms(prec ) = 0.12656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
4.6951 2.3914 2.3914 1.2348 1.2348 0.6499 0.6499 1.1520 0.9035 0.9035
0.6939 0.5824 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6011.60631938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55942987
PAW double counting = 5592.60944034 -5567.03650836
entropy T*S EENTRO = -0.04542903
eigenvalues EBANDS = -788.60757299
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.77265375 eV
energy without entropy = -157.72722472 energy(sigma->0) = -157.75751074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4180240E-02 (-0.2111961E-01)
number of electron 67.9999931 magnetization
augmentation part 1.9776529 magnetization
Broyden mixing:
rms(total) = 0.91614E-01 rms(broyden)= 0.90880E-01
rms(prec ) = 0.10713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4450
5.5025 2.6296 2.2840 1.4684 1.2470 1.2470 0.6502 0.6502 0.9422 0.9422
0.7412 0.7412 0.5919 0.5919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6013.85965121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.56918976
PAW double counting = 5589.83158910 -5564.25708687
entropy T*S EENTRO = -0.06009799
eigenvalues EBANDS = -786.35508259
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.77683399 eV
energy without entropy = -157.71673600 energy(sigma->0) = -157.75680133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.8415277E-03 (-0.2560444E-02)
number of electron 67.9999931 magnetization
augmentation part 1.9822446 magnetization
Broyden mixing:
rms(total) = 0.25659E-01 rms(broyden)= 0.25609E-01
rms(prec ) = 0.30197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
6.3990 3.1347 2.1349 2.1349 1.1648 1.1648 0.6502 0.6502 1.1817 0.9646
0.8081 0.8081 0.6978 0.5914 0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6014.33117542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.56343915
PAW double counting = 5590.70660652 -5565.13127000
entropy T*S EENTRO = -0.05898302
eigenvalues EBANDS = -785.88059855
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.77767552 eV
energy without entropy = -157.71869250 energy(sigma->0) = -157.75801451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4994802E-02 (-0.4535363E-04)
number of electron 67.9999931 magnetization
augmentation part 1.9821662 magnetization
Broyden mixing:
rms(total) = 0.24656E-01 rms(broyden)= 0.24653E-01
rms(prec ) = 0.28990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
7.0814 3.4034 2.2498 2.2498 1.2309 1.2309 0.6502 0.6502 1.1783 0.8689
0.8689 0.5921 0.5921 0.9657 0.7541 0.7541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6014.89585138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.56059745
PAW double counting = 5593.04951430 -5567.47428180
entropy T*S EENTRO = -0.05885592
eigenvalues EBANDS = -785.31809877
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78267032 eV
energy without entropy = -157.72381440 energy(sigma->0) = -157.76305168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.2328703E-02 (-0.6444174E-03)
number of electron 67.9999931 magnetization
augmentation part 1.9840751 magnetization
Broyden mixing:
rms(total) = 0.94801E-02 rms(broyden)= 0.92479E-02
rms(prec ) = 0.10909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6220
7.3612 3.7245 2.2845 2.2845 1.6441 1.2113 1.2113 0.6502 0.6502 1.2727
0.8308 0.8308 0.9050 0.7815 0.7465 0.5926 0.5926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6015.07659491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55731160
PAW double counting = 5594.26572352 -5568.69086161
entropy T*S EENTRO = -0.05675327
eigenvalues EBANDS = -785.13813016
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78499902 eV
energy without entropy = -157.72824575 energy(sigma->0) = -157.76608127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1394804E-02 (-0.1030035E-03)
number of electron 67.9999931 magnetization
augmentation part 1.9832167 magnetization
Broyden mixing:
rms(total) = 0.38000E-02 rms(broyden)= 0.37845E-02
rms(prec ) = 0.44685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
7.8389 4.1678 2.4248 2.4248 1.8989 1.2301 1.2301 0.6502 0.6502 1.1974
1.1974 0.8976 0.8976 0.5929 0.5929 0.7574 0.7574 0.7035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6015.11396163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55402395
PAW double counting = 5593.76478414 -5568.18946411
entropy T*S EENTRO = -0.05771421
eigenvalues EBANDS = -785.09836779
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78639383 eV
energy without entropy = -157.72867962 energy(sigma->0) = -157.76715576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 92
total energy-change (2. order) :-0.8053063E-03 (-0.7310649E-04)
number of electron 67.9999931 magnetization
augmentation part 1.9840395 magnetization
Broyden mixing:
rms(total) = 0.74695E-02 rms(broyden)= 0.74460E-02
rms(prec ) = 0.87319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
7.9043 4.3905 2.5575 2.5575 1.6539 1.6539 1.6133 1.2200 1.2200 0.6502
0.6502 0.8941 0.8941 0.8568 0.8568 0.5931 0.5931 0.7124 0.7124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6015.10537738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55087837
PAW double counting = 5593.41217307 -5567.83664064
entropy T*S EENTRO = -0.05694920
eigenvalues EBANDS = -785.10558917
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78719913 eV
energy without entropy = -157.73024994 energy(sigma->0) = -157.76821607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2197720E-03 (-0.3885613E-04)
number of electron 67.9999931 magnetization
augmentation part 1.9834776 magnetization
Broyden mixing:
rms(total) = 0.10355E-02 rms(broyden)= 0.96412E-03
rms(prec ) = 0.11527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7552
8.5768 5.1545 2.8071 2.6093 1.9161 1.8046 1.2434 1.2434 0.6502 0.6502
1.1296 1.1296 0.8807 0.8807 0.9710 0.5932 0.5932 0.8221 0.7238 0.7238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6015.14729592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55121785
PAW double counting = 5593.17189128 -5567.59651169
entropy T*S EENTRO = -0.05753676
eigenvalues EBANDS = -785.06348947
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78741891 eV
energy without entropy = -157.72988214 energy(sigma->0) = -157.76823999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2069355E-03 (-0.3467614E-05)
number of electron 67.9999931 magnetization
augmentation part 1.9833544 magnetization
Broyden mixing:
rms(total) = 0.27482E-02 rms(broyden)= 0.27423E-02
rms(prec ) = 0.32298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
8.5820 5.2947 2.6901 2.6901 2.0832 0.6502 0.6502 1.2510 1.2510 1.3218
1.3218 1.3664 0.8743 0.8743 0.5932 0.5932 0.8659 0.8659 0.7766 0.7276
0.7276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6015.15726361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55086688
PAW double counting = 5593.02275779 -5567.44740686
entropy T*S EENTRO = -0.05764177
eigenvalues EBANDS = -785.05324409
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78762584 eV
energy without entropy = -157.72998407 energy(sigma->0) = -157.76841192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3356574E-04 (-0.9515986E-05)
number of electron 67.9999931 magnetization
augmentation part 1.9836265 magnetization
Broyden mixing:
rms(total) = 0.14350E-02 rms(broyden)= 0.14191E-02
rms(prec ) = 0.16657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7396
8.6091 5.5436 3.0055 2.5559 1.7068 1.7068 1.5966 1.5966 0.6502 0.6502
1.2588 1.2588 0.8880 0.8880 1.0517 0.9498 0.9498 0.5932 0.5932 0.7505
0.7505 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6015.15274589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55059207
PAW double counting = 5593.02171300 -5567.44638210
entropy T*S EENTRO = -0.05735967
eigenvalues EBANDS = -785.05778262
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78765941 eV
energy without entropy = -157.73029974 energy(sigma->0) = -157.76853952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4512484E-04 (-0.1023184E-05)
number of electron 67.9999931 magnetization
augmentation part 1.9835412 magnetization
Broyden mixing:
rms(total) = 0.18278E-03 rms(broyden)= 0.17985E-03
rms(prec ) = 0.21227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7559
8.6977 5.8646 3.2904 2.3407 2.3407 2.0885 1.6291 1.2552 1.2552 0.6502
0.6502 1.2298 1.2298 0.9949 0.8504 0.8504 0.5932 0.5932 0.8530 0.8530
0.7349 0.7710 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6015.15768207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55059422
PAW double counting = 5592.97310384 -5567.39774849
entropy T*S EENTRO = -0.05744924
eigenvalues EBANDS = -785.05282861
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78770453 eV
energy without entropy = -157.73025530 energy(sigma->0) = -157.76855479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4381094E-04 (-0.1505462E-05)
number of electron 67.9999931 magnetization
augmentation part 1.9834381 magnetization
Broyden mixing:
rms(total) = 0.14395E-02 rms(broyden)= 0.14359E-02
rms(prec ) = 0.16906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7500
8.7366 5.9146 3.4132 2.6089 2.1017 2.1017 1.3994 1.3994 1.4513 1.2404
1.2404 0.6502 0.6502 0.9154 0.9154 0.9646 0.9646 0.9580 0.9580 0.5932
0.5932 0.7295 0.7505 0.7505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6015.16726246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55071025
PAW double counting = 5592.98317529 -5567.40779287
entropy T*S EENTRO = -0.05755321
eigenvalues EBANDS = -785.04333115
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78774834 eV
energy without entropy = -157.73019514 energy(sigma->0) = -157.76856394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.9174551E-05 (-0.6950173E-06)
number of electron 67.9999931 magnetization
augmentation part 1.9834381 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4072.80814120
-Hartree energ DENC = -6015.16878195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55069524
PAW double counting = 5592.99081866 -5567.41544214
entropy T*S EENTRO = -0.05747634
eigenvalues EBANDS = -785.04187678
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78775752 eV
energy without entropy = -157.73028118 energy(sigma->0) = -157.76859874
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -92.4301 2 -93.8244 3 -57.2947 4 -57.5331 5 -59.0019
6 -57.2527 7 -58.3972 8 -58.4779 9 -59.7459 10 -41.1023
11 -41.1621 12 -41.2145 13 -41.3223 14 -41.3365 15 -41.3145
16 -41.3349 17 -41.2700 18 -41.3498 19 -41.1622 20 -44.6559
21 -42.0194 22 -42.1734 23 -42.1033 24 -42.1453 25 -42.1622
26 -42.2305 27 -42.4819 28 -42.3245 29 -42.5037 30 -79.4866
31 -80.9083
E-fermi : -3.8251 XC(G=0): -0.5978 alpha+bet : -0.2627
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5322 2.00000
2 -24.2726 2.00000
3 -17.8712 2.00000
4 -17.2262 2.00000
5 -17.0430 2.00000
6 -17.0129 2.00000
7 -16.2339 2.00000
8 -16.0855 2.00000
9 -15.9379 2.00000
10 -12.9499 2.00000
11 -11.8009 2.00000
12 -11.2491 2.00000
13 -11.2032 2.00000
14 -10.5387 2.00000
15 -10.2386 2.00000
16 -10.2220 2.00000
17 -10.1744 2.00000
18 -10.0333 2.00000
19 -9.8455 2.00000
20 -9.7902 2.00000
21 -9.6352 2.00000
22 -9.3838 2.00000
23 -9.0114 2.00000
24 -8.9253 2.00000
25 -8.8484 2.00000
26 -8.7141 2.00000
27 -8.0951 2.00000
28 -7.6730 2.00000
29 -7.2436 2.00000
30 -7.0591 2.00000
31 -6.9616 2.00000
32 -6.1774 2.00000
33 -5.6481 2.00000
34 -3.9126 1.66793
35 -3.7376 0.33207
36 -0.6067 -0.00000
37 -0.2754 -0.00000
38 -0.2431 -0.00000
39 -0.1075 -0.00000
40 0.0708 -0.00000
41 0.1151 -0.00000
42 0.2535 -0.00000
43 0.3179 -0.00000
44 0.4169 -0.00000
45 0.4619 -0.00000
46 0.4803 -0.00000
47 0.5417 -0.00000
48 0.5826 -0.00000
49 0.5999 -0.00000
50 0.6555 -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
19.493 27.203 -0.004 0.006 -0.004 -0.008 0.011 -0.007
27.203 37.966 -0.006 0.008 -0.006 -0.011 0.016 -0.010
-0.004 -0.006 4.336 -0.001 -0.000 8.088 -0.001 -0.001
0.006 0.008 -0.001 4.341 -0.001 -0.001 8.097 -0.001
-0.004 -0.006 -0.000 -0.001 4.336 -0.001 -0.001 8.088
-0.008 -0.011 8.088 -0.001 -0.001 15.097 -0.003 -0.001
0.011 0.016 -0.001 8.097 -0.001 -0.003 15.113 -0.002
-0.007 -0.010 -0.001 -0.001 8.088 -0.001 -0.002 15.096
total augmentation occupancy for first ion, spin component: 1
8.992 -4.210 -0.230 1.183 -0.191 0.100 -0.518 0.078
-4.210 2.110 0.174 -0.882 0.133 -0.072 0.356 -0.053
-0.230 0.174 4.249 -0.190 -0.029 -1.134 0.102 -0.004
1.183 -0.882 -0.190 4.870 -0.085 0.103 -1.544 0.054
-0.191 0.133 -0.029 -0.085 4.112 -0.004 0.054 -1.098
0.100 -0.072 -1.134 0.103 -0.004 0.317 -0.045 0.003
-0.518 0.356 0.102 -1.544 0.054 -0.045 0.509 -0.025
0.078 -0.053 -0.004 0.054 -1.098 0.003 -0.025 0.305
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2.42506 2.42506 2.42506
Ewald 455.44208 1375.28841 2242.07606 -0.05597 182.52235 -415.16281
Hartree 1263.16240 2077.61701 2674.38887 70.00438 124.95544 -274.63359
E(xc) -253.64653 -253.32158 -252.48978 -0.19728 0.09552 -0.37602
Local -2382.17618 -4112.54506 -5535.88723 -81.20481 -295.96963 670.84145
n-local -64.92007 -62.23389 -59.12549 -1.28431 -0.02262 -2.22695
augment 3.08943 2.85250 0.90023 0.77034 -0.38979 1.00043
Kinetic 975.17438 976.64049 932.76773 8.99149 -5.13665 18.27369
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4494233 6.7229524 5.0554560 -2.9761512 6.0546148 -2.2837947
in kB -0.3239723 1.5027012 1.1299856 -0.6652235 1.3533156 -0.5104693
external PRESSURE = 0.7695715 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.729E+01 -.582E+00 0.774E+02 -.660E+01 0.169E+01 -.790E+02 0.149E+00 -.606E+00 0.181E+01 0.141E-02 0.521E-02 -.121E-02
0.834E+02 -.264E+02 -.418E+02 -.808E+02 0.278E+02 0.438E+02 -.239E+01 -.119E+01 -.182E+01 0.627E-03 0.345E-03 0.748E-03
-.437E+02 0.954E+02 0.526E+02 0.420E+02 -.930E+02 -.513E+02 0.163E+01 -.243E+01 -.132E+01 -.165E-02 0.301E-02 0.212E-03
0.123E+03 0.110E+02 0.808E+02 -.120E+03 -.109E+02 -.791E+02 -.298E+01 -.674E-01 -.182E+01 0.288E-02 0.190E-02 0.961E-03
0.120E+03 -.788E+02 -.159E+03 -.123E+03 0.821E+02 0.163E+03 0.316E+01 -.334E+01 -.384E+01 0.910E-03 0.821E-03 -.215E-02
-.606E+02 -.872E+02 0.461E+02 0.653E+02 0.743E+02 -.503E+02 -.252E+01 0.949E+00 -.457E+01 0.925E-03 -.271E-03 0.739E-04
-.301E+02 0.350E+02 -.101E+03 0.296E+02 -.346E+02 0.994E+02 0.226E+00 -.607E+00 0.183E+01 0.527E-03 -.185E-02 0.436E-02
-.266E+02 -.109E+03 -.152E+02 0.260E+02 0.107E+03 0.152E+02 0.356E+00 0.225E+01 -.125E+00 0.650E-03 0.469E-02 0.508E-04
-.606E+02 0.931E+00 0.179E+03 0.611E+02 -.188E+00 -.185E+03 -.753E+00 -.916E+00 0.680E+01 0.947E-03 -.277E-03 -.405E-02
-.573E+02 0.187E+02 -.195E+02 0.622E+02 -.184E+02 0.223E+02 -.479E+01 -.179E+00 -.264E+01 -.766E-03 0.494E-03 -.113E-03
0.176E+02 0.732E+02 -.109E+01 -.201E+02 -.783E+02 0.214E+01 0.232E+01 0.486E+01 -.102E+01 -.171E-03 0.465E-03 -.208E-04
-.174E+02 0.146E+02 0.679E+02 0.186E+02 -.143E+02 -.734E+02 -.113E+01 -.279E+00 0.531E+01 -.417E-03 0.551E-03 0.290E-03
0.639E+02 -.415E+02 -.450E+00 -.674E+02 0.454E+02 0.206E+01 0.342E+01 -.386E+01 -.159E+01 0.820E-03 0.161E-03 0.462E-04
0.168E+02 -.461E+01 0.722E+02 -.162E+02 0.521E+01 -.775E+02 -.637E+00 -.587E+00 0.529E+01 0.454E-03 0.339E-03 0.489E-03
0.522E+02 0.560E+02 0.607E+01 -.546E+02 -.609E+02 -.521E+01 0.243E+01 0.473E+01 -.832E+00 0.405E-03 0.392E-03 0.332E-04
0.224E+02 0.220E+02 -.760E+02 -.230E+02 -.246E+02 0.811E+02 0.533E+00 0.260E+01 -.500E+01 0.867E-04 0.124E-03 -.290E-03
-.915E+01 -.661E+02 -.358E+02 0.116E+02 0.710E+02 0.366E+02 -.240E+01 -.488E+01 -.865E+00 0.166E-03 0.397E-04 -.672E-03
0.788E+02 -.195E+02 -.339E+01 -.839E+02 0.204E+02 0.136E+01 0.507E+01 -.871E+00 0.201E+01 0.388E-03 0.138E-03 -.388E-03
0.550E+01 -.399E+02 0.619E+02 -.600E+01 0.420E+02 -.684E+02 0.939E+00 -.207E+01 0.524E+01 0.288E-03 -.981E-03 0.250E-02
0.101E+02 -.730E+02 -.304E+02 -.158E+02 0.927E+02 0.464E+02 0.262E+01 -.806E+01 -.608E+01 0.620E-03 -.223E-02 -.173E-02
0.443E+01 0.641E+02 -.207E+02 -.562E+01 -.695E+02 0.208E+02 0.121E+01 0.535E+01 -.121E+00 -.125E-03 -.822E-03 0.667E-03
-.661E+02 0.111E+01 -.346E+02 0.715E+02 -.527E+00 0.358E+02 -.525E+01 -.551E+00 -.123E+01 0.490E-03 -.184E-03 0.665E-03
0.225E+02 -.196E+02 -.597E+02 -.255E+02 0.220E+02 0.637E+02 0.291E+01 -.238E+01 -.399E+01 -.332E-03 -.181E-04 0.105E-02
0.531E+01 -.478E+02 0.481E+02 -.639E+01 0.502E+02 -.530E+02 0.105E+01 -.235E+01 0.482E+01 -.111E-03 0.948E-03 -.531E-03
0.236E+02 -.486E+02 -.414E+02 -.266E+02 0.513E+02 0.451E+02 0.291E+01 -.277E+01 -.373E+01 -.354E-03 0.981E-03 0.427E-03
-.660E+02 -.313E+02 -.157E+02 0.714E+02 0.320E+02 0.169E+02 -.522E+01 -.814E+00 -.110E+01 0.549E-03 0.650E-03 0.113E-03
-.704E+02 0.227E+02 0.422E+02 0.773E+02 -.253E+02 -.445E+02 -.559E+01 0.205E+01 0.202E+01 0.253E-03 -.134E-03 -.565E-03
0.330E+02 0.322E+02 0.578E+02 -.380E+02 -.356E+02 -.615E+02 0.420E+01 0.282E+01 0.330E+01 -.123E-03 -.232E-03 -.784E-03
-.958E+01 -.609E+02 0.431E+02 0.914E+01 0.682E+02 -.447E+02 0.365E+00 -.594E+01 0.144E+01 0.139E-03 0.221E-03 -.782E-03
-.223E+02 0.141E+03 -.120E+03 0.403E+02 -.170E+03 0.127E+03 -.180E+02 0.288E+02 -.727E+01 0.711E-03 0.360E-02 -.401E-02
-.119E+03 0.133E+03 -.317E+02 0.134E+03 -.158E+03 0.500E+02 -.155E+02 0.242E+02 -.182E+02 0.478E-02 -.316E-02 -.394E-02
-----------------------------------------------------------------------------------------------
0.317E+02 -.339E+02 0.273E+02 -.568E-13 -.568E-13 0.107E-12 -.317E+02 0.338E+02 -.273E+02 0.150E-01 0.149E-01 -.855E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79216 8.23129 8.01405 0.842584 0.509229 0.232824
10.05591 9.55738 8.46483 0.288971 0.169329 0.158965
4.92076 6.84490 7.47114 -0.076792 0.025453 -0.036402
2.14114 8.13966 7.11921 -0.164448 0.020346 -0.189350
2.77882 8.77972 10.48904 0.072982 0.014938 -0.052310
4.55681 9.91281 7.73632 2.172343 -11.904433 -8.744113
10.42217 8.80030 10.13395 -0.274635 -0.191566 0.111725
10.48702 11.39328 8.43559 -0.252267 0.135064 -0.146611
11.12446 8.99556 6.00665 -0.297315 -0.173409 0.569800
5.87751 6.88175 8.00139 0.103363 0.061883 0.135581
4.45383 5.87766 7.67024 -0.089951 -0.282273 0.023166
5.13948 6.90626 6.40040 0.001244 0.022064 -0.211578
1.44915 8.92638 7.44867 -0.014965 0.065218 0.022092
2.28046 8.26034 6.03415 0.006782 0.011692 -0.014002
1.65191 7.17076 7.29076 0.001900 -0.118954 0.029192
2.67367 8.27756 11.45918 -0.023745 -0.032497 0.103839
3.25972 9.75978 10.65692 0.013935 0.029599 -0.005198
1.76995 8.95391 10.07895 -0.092288 0.021865 -0.015263
4.39212 10.28656 6.74360 0.439985 0.016169 -1.224081
4.34984 10.57388 8.25201 -3.033084 11.645977 9.902952
10.18012 7.72979 10.15257 0.018380 -0.038909 -0.012917
11.48658 8.92082 10.37297 0.198895 0.028732 -0.032277
9.83708 9.28792 10.92341 -0.070682 0.067785 0.028201
10.27913 11.85537 7.46216 -0.031240 0.030682 -0.051474
9.90188 11.93670 9.18778 -0.095072 0.011417 0.060144
11.55173 11.54481 8.66105 0.180757 -0.108302 0.042681
12.06936 8.64909 5.67368 1.289561 -0.494642 -0.351549
10.37072 8.49020 5.43263 -0.775002 -0.563744 -0.323872
11.05590 10.03483 5.77683 -0.080371 1.285310 -0.125541
3.55997 7.95047 9.64538 -0.033819 -0.104487 0.058778
11.01329 8.72460 7.39548 -0.226004 -0.159536 0.056597
-----------------------------------------------------------------------------------
total drift: 0.007904 -0.010292 0.007949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -157.7877575174 eV
energy without entropy= -157.7302811779 energy(sigma->0) = -157.76859874
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 0.2 %
volume of typ 3: 0.0 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.683 0.977 0.254 1.914
2 0.725 0.898 0.194 1.817
3 0.674 1.511 0.018 2.202
4 0.674 1.499 0.017 2.190
5 0.666 1.453 0.042 2.161
6 0.722 1.512 0.021 2.255
7 0.674 1.501 0.017 2.192
8 0.674 1.496 0.017 2.187
9 0.674 1.501 0.043 2.218
10 0.163 0.002 0.000 0.165
11 0.164 0.002 0.000 0.166
12 0.163 0.002 0.000 0.165
13 0.162 0.002 0.000 0.165
14 0.162 0.002 0.000 0.164
15 0.162 0.002 0.000 0.164
16 0.168 0.002 0.000 0.170
17 0.167 0.002 0.000 0.169
18 0.167 0.002 0.000 0.169
19 0.167 0.002 0.000 0.170
20 0.232 0.006 0.000 0.238
21 0.161 0.002 0.000 0.164
22 0.161 0.002 0.000 0.163
23 0.162 0.002 0.000 0.164
24 0.162 0.002 0.000 0.164
25 0.162 0.002 0.000 0.164
26 0.161 0.002 0.000 0.163
27 0.175 0.002 0.000 0.178
28 0.172 0.002 0.000 0.175
29 0.175 0.002 0.000 0.177
30 1.240 2.931 0.012 4.183
31 1.245 2.916 0.013 4.174
--------------------------------------------------
tot 12.02 18.24 0.65 30.91
total amount of memory used by VASP MPI-rank0 506619. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2503. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 258.751
User time (sec): 234.771
System time (sec): 23.981
Elapsed time (sec): 258.894
Maximum memory used (kb): 1443016.
Average memory used (kb): N/A
Minor page faults: 349061
Major page faults: 0
Voluntary context switches: 5385