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 2024.01.30 22:59:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1.41 0.77 0.32 0.73 0.75
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
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 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
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.512 0.531 0.544- 38 1.95 40 2.04 2 2.19
2 0.578 0.617 0.446- 7 1.52 6 1.52 3 1.52 1 2.19
3 0.582 0.711 0.484- 13 1.09 12 1.10 2 1.52 4 1.54
4 0.661 0.712 0.549- 14 1.10 15 1.10 3 1.54 5 1.55
5 0.723 0.635 0.520- 16 1.10 17 1.10 6 1.53 4 1.55
6 0.677 0.594 0.439- 18 1.09 19 1.10 2 1.52 5 1.53
7 0.525 0.608 0.360- 22 1.09 21 1.09 20 1.10 2 1.52
8 0.496 0.533 0.744- 26 1.09 28 1.10 27 1.11 40 1.44
9 0.615 0.442 0.687- 30 1.09 29 1.10 31 1.10 40 1.44
10 0.608 0.320 0.440- 32 1.09 33 1.09 34 1.09 41 1.42
11 0.475 0.268 0.507- 36 1.08 35 1.10 37 1.10 41 1.43
12 0.596 0.755 0.427- 3 1.10
13 0.520 0.733 0.513- 3 1.09
14 0.695 0.777 0.549- 4 1.10
15 0.638 0.701 0.618- 4 1.10
16 0.791 0.658 0.504- 5 1.10
17 0.730 0.586 0.574- 5 1.10
18 0.691 0.523 0.431- 6 1.09
19 0.701 0.627 0.377- 6 1.10
20 0.555 0.651 0.309- 7 1.10
21 0.456 0.628 0.368- 7 1.09
22 0.526 0.540 0.334- 7 1.09
23 0.359 0.578 0.608- 38 0.98
24 0.326 0.436 0.416- 39 1.04
25 0.387 0.418 0.472- 39 1.00
26 0.455 0.592 0.730- 8 1.09
27 0.452 0.476 0.758- 8 1.11
28 0.535 0.547 0.804- 8 1.10
29 0.656 0.455 0.747- 9 1.10
30 0.661 0.432 0.632- 9 1.09
31 0.578 0.380 0.698- 9 1.10
32 0.639 0.375 0.405- 10 1.09
33 0.647 0.300 0.498- 10 1.09
34 0.609 0.264 0.394- 10 1.09
35 0.473 0.210 0.463- 11 1.10
36 0.406 0.285 0.521- 11 1.08
37 0.504 0.246 0.570- 11 1.10
38 0.398 0.592 0.557- 23 0.98 1 1.95
39 0.330 0.450 0.484- 25 1.00 24 1.04
40 0.558 0.518 0.671- 8 1.44 9 1.44 1 2.04
41 0.517 0.341 0.461- 10 1.42 11 1.43
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.511777630 0.530558370 0.543692630
0.578424880 0.616603750 0.446022760
0.582368400 0.710818010 0.483842680
0.661207360 0.712429600 0.549230820
0.722935090 0.635234010 0.519953230
0.677107560 0.594037410 0.438570420
0.525412670 0.607863500 0.360255060
0.496485770 0.532885310 0.743517110
0.615054160 0.442254990 0.687249340
0.607506020 0.320243180 0.440070560
0.474728470 0.268359120 0.507034590
0.595591200 0.755002650 0.426736230
0.519629120 0.733308130 0.512842670
0.695400300 0.776984990 0.548677360
0.638148830 0.701427240 0.617769180
0.790766410 0.657538160 0.504481920
0.729547240 0.586054690 0.573700050
0.691275570 0.523343200 0.430532380
0.700635890 0.626600950 0.377371250
0.555079140 0.651293460 0.309431770
0.455693170 0.627998490 0.367514810
0.525827260 0.540091950 0.333516450
0.359427020 0.578438550 0.607826030
0.326368920 0.435871740 0.415810450
0.387427310 0.418368720 0.472093890
0.455426230 0.591540050 0.730146990
0.451538380 0.476182020 0.758225180
0.534868370 0.546929170 0.804371070
0.655701090 0.454938110 0.746747290
0.661359500 0.432484720 0.631780900
0.578090870 0.379516600 0.698302960
0.639011910 0.375306910 0.405115260
0.646751120 0.299769080 0.497889990
0.609014570 0.263872240 0.393870530
0.472637150 0.209841990 0.463119150
0.405853300 0.285145080 0.521300100
0.504481050 0.245593220 0.569947420
0.397996110 0.592381250 0.557162410
0.330244280 0.450499740 0.483646510
0.557683910 0.517617650 0.671044680
0.517273140 0.340685180 0.461390330
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
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)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
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= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 10 26 2 2
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 12.01 1.00 16.00 14.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 102.0000 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 = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 82.32 555.50
Fermi-wavevector in a.u.,A,eV,Ry = 0.509938 0.963642 3.538008 0.260036
Thomas-Fermi vector in A = 1.522693
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 21
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
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)
0.51177763 0.53055837 0.54369263
0.57842488 0.61660375 0.44602276
0.58236840 0.71081801 0.48384268
0.66120736 0.71242960 0.54923082
0.72293509 0.63523401 0.51995323
0.67710756 0.59403741 0.43857042
0.52541267 0.60786350 0.36025506
0.49648577 0.53288531 0.74351711
0.61505416 0.44225499 0.68724934
0.60750602 0.32024318 0.44007056
0.47472847 0.26835912 0.50703459
0.59559120 0.75500265 0.42673623
0.51962912 0.73330813 0.51284267
0.69540030 0.77698499 0.54867736
0.63814883 0.70142724 0.61776918
0.79076641 0.65753816 0.50448192
0.72954724 0.58605469 0.57370005
0.69127557 0.52334320 0.43053238
0.70063589 0.62660095 0.37737125
0.55507914 0.65129346 0.30943177
0.45569317 0.62799849 0.36751481
0.52582726 0.54009195 0.33351645
0.35942702 0.57843855 0.60782603
0.32636892 0.43587174 0.41581045
0.38742731 0.41836872 0.47209389
0.45542623 0.59154005 0.73014699
0.45153838 0.47618202 0.75822518
0.53486837 0.54692917 0.80437107
0.65570109 0.45493811 0.74674729
0.66135950 0.43248472 0.63178090
0.57809087 0.37951660 0.69830296
0.63901191 0.37530691 0.40511526
0.64675112 0.29976908 0.49788999
0.60901457 0.26387224 0.39387053
0.47263715 0.20984199 0.46311915
0.40585330 0.28514508 0.52130010
0.50448105 0.24559322 0.56994742
0.39799611 0.59238125 0.55716241
0.33024428 0.45049974 0.48364651
0.55768391 0.51761765 0.67104468
0.51727314 0.34068518 0.46139033
position of ions in cartesian coordinates (Angst):
7.67666445 7.95837555 8.15538945
8.67637320 9.24905625 6.69034140
8.73552600 10.66227015 7.25764020
9.91811040 10.68644400 8.23846230
10.84402635 9.52851015 7.79929845
10.15661340 8.91056115 6.57855630
7.88119005 9.11795250 5.40382590
7.44728655 7.99327965 11.15275665
9.22581240 6.63382485 10.30874010
9.11259030 4.80364770 6.60105840
7.12092705 4.02538680 7.60551885
8.93386800 11.32503975 6.40104345
7.79443680 10.99962195 7.69264005
10.43100450 11.65477485 8.23016040
9.57223245 10.52140860 9.26653770
11.86149615 9.86307240 7.56722880
10.94320860 8.79082035 8.60550075
10.36913355 7.85014800 6.45798570
10.50953835 9.39901425 5.66056875
8.32618710 9.76940190 4.64147655
6.83539755 9.41997735 5.51272215
7.88740890 8.10137925 5.00274675
5.39140530 8.67657825 9.11739045
4.89553380 6.53807610 6.23715675
5.81140965 6.27553080 7.08140835
6.83139345 8.87310075 10.95220485
6.77307570 7.14273030 11.37337770
8.02302555 8.20393755 12.06556605
9.83551635 6.82407165 11.20120935
9.92039250 6.48727080 9.47671350
8.67136305 5.69274900 10.47454440
9.58517865 5.62960365 6.07672890
9.70126680 4.49653620 7.46834985
9.13521855 3.95808360 5.90805795
7.08955725 3.14762985 6.94678725
6.08779950 4.27717620 7.81950150
7.56721575 3.68389830 8.54921130
5.96994165 8.88571875 8.35743615
4.95366420 6.75749610 7.25469765
8.36525865 7.76426475 10.06567020
7.75909710 5.11027770 6.92085495
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 240717. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5245. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 102.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2763
Maximum index for augmentation-charges 2210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6164421E+03 (-0.2983830E+04)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11458.81448118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62221221
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.04036823
eigenvalues EBANDS = -893.05872513
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 616.44209615 eV
energy without entropy = 616.40172792 energy(sigma->0) = 616.42864007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.6313968E+03 (-0.6048456E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11458.81448118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62221221
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1524.42670664
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.95465778 eV
energy without entropy = -14.96625360 energy(sigma->0) = -14.95852306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2111695E+03 (-0.2095422E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11458.81448118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62221221
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1735.59621157
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.12416272 eV
energy without entropy = -226.13575853 energy(sigma->0) = -226.12802799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1634056E+02 (-0.1627083E+02)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11458.81448118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62221221
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1751.93676929
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.46472043 eV
energy without entropy = -242.47631624 energy(sigma->0) = -242.46858570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5390396E+00 (-0.5387918E+00)
number of electron 101.9999946 magnetization
augmentation part 11.5106436 magnetization
Broyden mixing:
rms(total) = 0.26410E+01 rms(broyden)= 0.26390E+01
rms(prec ) = 0.31378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11458.81448118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62221221
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1752.47580884
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.00375998 eV
energy without entropy = -243.01535579 energy(sigma->0) = -243.00762525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2224069E+02 (-0.6708313E+01)
number of electron 101.9999948 magnetization
augmentation part 10.6681364 magnetization
Broyden mixing:
rms(total) = 0.13779E+01 rms(broyden)= 0.13764E+01
rms(prec ) = 0.15677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11655.46762067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.52514337
PAW double counting = 5383.27226904 -5431.39954915
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1545.49286294
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.76306998 eV
energy without entropy = -220.77466587 energy(sigma->0) = -220.76693528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2194648E+01 (-0.2686136E+01)
number of electron 101.9999951 magnetization
augmentation part 10.7027827 magnetization
Broyden mixing:
rms(total) = 0.92197E+00 rms(broyden)= 0.92089E+00
rms(prec ) = 0.10616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
1.4267 0.6918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11736.98987092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.47779772
PAW double counting = 6692.52771237 -6743.75146712
entropy T*S EENTRO = 0.01164845
eigenvalues EBANDS = -1462.63219720
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.56842223 eV
energy without entropy = -218.58007067 energy(sigma->0) = -218.57230504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1558756E+01 (-0.5835372E+00)
number of electron 101.9999949 magnetization
augmentation part 10.6343706 magnetization
Broyden mixing:
rms(total) = 0.47160E+00 rms(broyden)= 0.47115E+00
rms(prec ) = 0.52440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.2449 1.1530 0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11779.49972756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.00509269
PAW double counting = 7495.52111787 -7547.64397090
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -1420.19172856
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.00966609 eV
energy without entropy = -217.02126197 energy(sigma->0) = -217.01353138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4078505E+00 (-0.1076194E+00)
number of electron 101.9999948 magnetization
augmentation part 10.6086768 magnetization
Broyden mixing:
rms(total) = 0.17338E+00 rms(broyden)= 0.17319E+00
rms(prec ) = 0.22897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
2.1896 1.3717 0.9304 0.6454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11829.52573532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.63286609
PAW double counting = 8466.25332170 -8519.51283368
entropy T*S EENTRO = 0.01159719
eigenvalues EBANDS = -1371.24898603
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.60181556 eV
energy without entropy = -216.61341276 energy(sigma->0) = -216.60568129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7043873E-01 (-0.7386382E-01)
number of electron 101.9999949 magnetization
augmentation part 10.6317126 magnetization
Broyden mixing:
rms(total) = 0.10171E+00 rms(broyden)= 0.10106E+00
rms(prec ) = 0.14754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
2.0978 1.8024 1.0396 0.7328 0.7328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11843.31818540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.89982923
PAW double counting = 8525.21364171 -8578.51153792
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1357.61467474
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.53137683 eV
energy without entropy = -216.54297264 energy(sigma->0) = -216.53524210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3322657E-01 (-0.3406736E-01)
number of electron 101.9999949 magnetization
augmentation part 10.6052688 magnetization
Broyden mixing:
rms(total) = 0.67938E-01 rms(broyden)= 0.67611E-01
rms(prec ) = 0.10300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.0362 2.0362 1.1025 1.1025 0.6790 0.6790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11856.05141117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.18546164
PAW double counting = 8531.79153023 -8584.83959776
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -1345.38368392
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.49815026 eV
energy without entropy = -216.50974650 energy(sigma->0) = -216.50201567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1612199E-01 (-0.6194793E-02)
number of electron 101.9999949 magnetization
augmentation part 10.6187186 magnetization
Broyden mixing:
rms(total) = 0.23070E-01 rms(broyden)= 0.22953E-01
rms(prec ) = 0.53541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
2.4972 2.4972 1.3034 1.0442 1.0442 0.6605 0.6605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11865.41836955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.28405844
PAW double counting = 8526.47075475 -8579.59332242
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1336.02469986
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.48202827 eV
energy without entropy = -216.49362416 energy(sigma->0) = -216.48589356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6493091E-02 (-0.2398325E-02)
number of electron 101.9999949 magnetization
augmentation part 10.6207013 magnetization
Broyden mixing:
rms(total) = 0.19415E-01 rms(broyden)= 0.19387E-01
rms(prec ) = 0.33016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
2.7390 2.7390 1.3082 1.1756 1.1756 0.6739 0.6739 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11882.63513608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.50249320
PAW double counting = 8482.71648350 -8535.69705158
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -1319.16187459
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.47553518 eV
energy without entropy = -216.48713105 energy(sigma->0) = -216.47940047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2690933E-02 (-0.8151027E-03)
number of electron 101.9999949 magnetization
augmentation part 10.6149653 magnetization
Broyden mixing:
rms(total) = 0.12472E-01 rms(broyden)= 0.12456E-01
rms(prec ) = 0.21568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
3.8430 2.4962 1.5737 1.5737 0.9700 0.9700 0.6705 0.6705 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11889.18968363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.57941467
PAW double counting = 8469.22784378 -8522.12886277
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1312.76648855
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.47822611 eV
energy without entropy = -216.48982202 energy(sigma->0) = -216.48209141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7387676E-02 (-0.2772532E-03)
number of electron 101.9999949 magnetization
augmentation part 10.6170135 magnetization
Broyden mixing:
rms(total) = 0.63520E-02 rms(broyden)= 0.63488E-02
rms(prec ) = 0.12053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
4.4707 2.4304 2.2202 1.2758 1.2758 0.9808 0.9808 0.6708 0.6708 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11893.86097469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.60290845
PAW double counting = 8470.64407949 -8523.53349613
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1308.13768130
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.48561379 eV
energy without entropy = -216.49720969 energy(sigma->0) = -216.48947909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9071785E-02 (-0.1224160E-03)
number of electron 101.9999949 magnetization
augmentation part 10.6167284 magnetization
Broyden mixing:
rms(total) = 0.55249E-02 rms(broyden)= 0.55226E-02
rms(prec ) = 0.87195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7540
5.7061 2.8847 2.2052 1.9079 1.2392 1.2392 0.9759 0.9759 0.6709 0.6709
0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11896.50330179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.61356088
PAW double counting = 8473.71076345 -8526.59509170
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1305.52016681
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.49468557 eV
energy without entropy = -216.50628148 energy(sigma->0) = -216.49855088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8655791E-02 (-0.1730589E-03)
number of electron 101.9999949 magnetization
augmentation part 10.6178979 magnetization
Broyden mixing:
rms(total) = 0.44952E-02 rms(broyden)= 0.44728E-02
rms(prec ) = 0.62853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8035
6.5371 3.1572 2.1943 2.1239 1.2992 1.1043 1.1043 0.9737 0.9737 0.6707
0.6707 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11897.41284386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58589178
PAW double counting = 8475.37224195 -8528.26570228
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1304.58247933
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.50334136 eV
energy without entropy = -216.51493725 energy(sigma->0) = -216.50720666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2447151E-02 (-0.4803011E-04)
number of electron 101.9999949 magnetization
augmentation part 10.6169871 magnetization
Broyden mixing:
rms(total) = 0.14839E-02 rms(broyden)= 0.14714E-02
rms(prec ) = 0.25729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
7.1267 3.4023 2.2462 1.9737 1.5232 1.3494 1.2066 0.9956 0.9956 0.6706
0.6706 1.0056 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11897.80303974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58788264
PAW double counting = 8476.36885822 -8529.26026735
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1304.19877267
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.50578851 eV
energy without entropy = -216.51738442 energy(sigma->0) = -216.50965382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2135129E-02 (-0.2147821E-04)
number of electron 101.9999949 magnetization
augmentation part 10.6170488 magnetization
Broyden mixing:
rms(total) = 0.11847E-02 rms(broyden)= 0.11828E-02
rms(prec ) = 0.17777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8700
7.4171 3.6778 2.2837 2.2837 1.8678 1.4596 0.9832 0.9832 1.0855 1.0855
0.6707 0.6707 0.8560 0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11897.78246298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58197415
PAW double counting = 8476.45532509 -8529.35050801
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1304.21180227
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.50792364 eV
energy without entropy = -216.51951955 energy(sigma->0) = -216.51178895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8572215E-03 (-0.7247789E-05)
number of electron 101.9999949 magnetization
augmentation part 10.6172057 magnetization
Broyden mixing:
rms(total) = 0.63037E-03 rms(broyden)= 0.62825E-03
rms(prec ) = 0.10243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
7.7471 4.4744 2.5696 2.5696 1.8540 1.3528 1.3528 1.0044 1.0044 1.1045
1.1045 0.6707 0.6707 0.8616 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11897.80407358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58053687
PAW double counting = 8476.26735725 -8529.16266748
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1304.18948431
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.50878086 eV
energy without entropy = -216.52037677 energy(sigma->0) = -216.51264617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4659565E-03 (-0.3667837E-05)
number of electron 101.9999949 magnetization
augmentation part 10.6170251 magnetization
Broyden mixing:
rms(total) = 0.36024E-03 rms(broyden)= 0.35919E-03
rms(prec ) = 0.57779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9578
7.9625 4.9882 2.7835 2.5332 1.6057 1.5444 1.5444 0.6707 0.6707 1.0978
1.0978 1.0258 1.0258 0.8405 0.9899 0.9445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11897.83646281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58057410
PAW double counting = 8475.88327827 -8528.77745131
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1304.15873546
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.50924682 eV
energy without entropy = -216.52084273 energy(sigma->0) = -216.51311212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1477686E-03 (-0.7346398E-06)
number of electron 101.9999949 magnetization
augmentation part 10.6170441 magnetization
Broyden mixing:
rms(total) = 0.26125E-03 rms(broyden)= 0.26079E-03
rms(prec ) = 0.41943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9764
8.0694 5.4421 2.7196 2.7196 2.0485 1.5616 1.3020 1.3020 0.6707 0.6707
1.0153 1.0153 1.0734 1.0734 1.1598 0.8522 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11897.84473295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58028919
PAW double counting = 8475.77159487 -8528.66635301
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1304.14974307
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.50939459 eV
energy without entropy = -216.52099050 energy(sigma->0) = -216.51325989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.9651998E-04 (-0.4833249E-06)
number of electron 101.9999949 magnetization
augmentation part 10.6170265 magnetization
Broyden mixing:
rms(total) = 0.13490E-03 rms(broyden)= 0.13433E-03
rms(prec ) = 0.22852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0067
8.1057 5.8893 3.2750 2.5532 2.3944 1.7124 1.3777 1.3777 1.1954 1.1954
0.6707 0.6707 1.0090 1.0090 0.8466 0.9397 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11897.86106020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58036806
PAW double counting = 8475.76999999 -8528.66442488
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1304.13392447
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.50949111 eV
energy without entropy = -216.52108702 energy(sigma->0) = -216.51335641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4686733E-04 (-0.2600175E-06)
number of electron 101.9999949 magnetization
augmentation part 10.6170204 magnetization
Broyden mixing:
rms(total) = 0.10333E-03 rms(broyden)= 0.10318E-03
rms(prec ) = 0.15811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
8.1913 6.2300 3.6337 2.6160 2.4114 1.9299 1.4321 1.3506 1.3506 1.1662
1.1662 0.6707 0.6707 1.0054 1.0054 0.8437 0.9554 0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11897.87122011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58035746
PAW double counting = 8475.81302044 -8528.70744532
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1304.12380084
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.50953798 eV
energy without entropy = -216.52113388 energy(sigma->0) = -216.51340328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1590677E-04 (-0.1247105E-06)
number of electron 101.9999949 magnetization
augmentation part 10.6170347 magnetization
Broyden mixing:
rms(total) = 0.62527E-04 rms(broyden)= 0.62331E-04
rms(prec ) = 0.94885E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0361
8.2844 6.4847 4.0409 2.7503 2.3808 2.0539 1.7336 1.1940 1.1940 1.2778
1.2778 0.6707 0.6707 1.0000 1.0000 0.9968 0.9968 0.8451 0.9343 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11897.87948833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58023758
PAW double counting = 8475.80613077 -8528.70070107
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1304.11528322
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.50955388 eV
energy without entropy = -216.52114979 energy(sigma->0) = -216.51341919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5796719E-05 (-0.4103459E-07)
number of electron 101.9999949 magnetization
augmentation part 10.6170347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7577.24962166
-Hartree energ DENC = -11897.88660666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58029947
PAW double counting = 8475.79146642 -8528.68607821
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1304.10819109
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.50955968 eV
energy without entropy = -216.52115559 energy(sigma->0) = -216.51342498
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-110.6410 2 -58.7790 3 -58.1592 4 -58.0033 5 -58.0492
6 -58.2037 7 -58.0910 8 -58.6640 9 -58.6502 10 -58.0250
11 -57.9428 12 -41.3883 13 -41.3390 14 -41.2202 15 -41.1272
16 -41.2588 17 -41.2242 18 -41.5100 19 -41.4190 20 -41.4532
21 -41.3800 22 -41.4348 23 -43.5013 24 -43.2859 25 -43.4382
26 -41.5965 27 -41.3266 28 -41.4826 29 -41.4335 30 -41.6342
31 -41.2862 32 -41.1243 33 -40.9390 34 -41.0716 35 -41.0232
36 -40.9444 37 -40.8184 38 -79.1690 39 -79.6782 40 -72.7692
41 -71.7738
E-fermi : -3.4061 XC(G=0): -1.3160 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5615 2.00000
2 -25.2227 2.00000
3 -25.0921 2.00000
4 -25.0779 2.00000
5 -24.9917 2.00000
6 -24.2892 2.00000
7 -22.7334 2.00000
8 -21.8056 2.00000
9 -21.0088 2.00000
10 -20.7570 2.00000
11 -18.2255 2.00000
12 -17.2953 2.00000
13 -17.1198 2.00000
14 -16.4821 2.00000
15 -15.9134 2.00000
16 -14.6476 2.00000
17 -13.6994 2.00000
18 -13.5896 2.00000
19 -13.2246 2.00000
20 -12.1926 2.00000
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22 -11.2232 2.00000
23 -11.0152 2.00000
24 -10.6540 2.00000
25 -10.5835 2.00000
26 -10.4820 2.00000
27 -10.1087 2.00000
28 -10.0313 2.00000
29 -9.9706 2.00000
30 -9.9099 2.00000
31 -9.8529 2.00000
32 -9.5204 2.00000
33 -9.4665 2.00000
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35 -8.7678 2.00000
36 -8.5769 2.00000
37 -8.4551 2.00000
38 -8.4186 2.00000
39 -8.0190 2.00000
40 -7.9612 2.00000
41 -7.8636 2.00000
42 -7.7562 2.00000
43 -7.5026 2.00000
44 -7.1253 2.00000
45 -7.0364 2.00000
46 -6.7259 2.00000
47 -6.2733 2.00000
48 -5.6062 2.00000
49 -5.3572 2.00000
50 -4.8326 2.00000
51 -3.5745 2.00000
52 -2.5825 -0.00000
53 -0.4411 -0.00000
54 -0.2555 -0.00000
55 0.0026 -0.00000
56 0.0984 -0.00000
57 0.3028 -0.00000
58 0.3686 -0.00000
59 0.4584 -0.00000
60 0.5675 -0.00000
61 0.6560 -0.00000
62 0.7346 -0.00000
63 0.8472 -0.00000
64 0.9752 -0.00000
65 0.9949 -0.00000
66 1.0559 -0.00000
67 1.1870 -0.00000
68 1.2256 -0.00000
69 1.2683 -0.00000
70 1.3012 -0.00000
71 1.3401 -0.00000
72 1.4046 -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
-24.805 -0.032 0.029 -0.038 -0.001 7.441 0.015 -0.014
-0.032 -24.772 -0.028 -0.017 0.039 0.015 7.426 0.013
0.029 -0.028 -24.737 -0.008 -0.021 -0.014 0.013 7.409
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 2402.90132 3110.71586 2063.62576 427.63185 -118.56083 -93.01250
Hartree 3746.37380 4665.91676 3485.60119 489.86773 -82.82034 -24.45317
E(xc) -404.07936 -405.00662 -404.40740 -0.51557 -0.14082 -0.44705
Local -7259.35332 -8916.72670 -6660.20591 -932.65140 198.39454 93.49458
n-local -118.25579 -124.92449 -117.47926 -3.53126 -1.99213 -1.59764
augment 194.99885 197.22416 194.09413 0.73221 0.69573 1.55545
Kinetic 1425.72722 1457.77075 1424.49504 17.85727 2.66112 26.21789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.5535140 -1.7894951 -1.0356682 -0.6091723 -1.7627356 1.7575625
in kB 0.7374829 -0.8495077 -0.4916516 -0.2891858 -0.8368045 0.8343487
external PRESSURE = -0.2012255 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.675E+02 0.152E+03 0.278E+02 -.641E+02 -.156E+03 -.313E+02 -.320E+01 0.201E+01 0.308E+01 0.106E-03 -.199E-03 -.135E-03
-.137E+02 -.673E+02 0.144E+03 0.140E+02 0.674E+02 -.144E+03 -.144E+00 -.136E+00 0.385E-01 0.596E-04 -.296E-04 0.354E-03
0.375E+02 -.274E+03 0.424E+02 -.378E+02 0.275E+03 -.417E+02 0.223E+00 -.415E+00 -.582E+00 0.268E-03 -.296E-03 0.162E-03
-.122E+03 -.222E+03 -.115E+03 0.122E+03 0.223E+03 0.115E+03 -.226E+00 -.175E+00 -.298E+00 0.212E-04 -.347E-03 -.172E-03
-.269E+03 -.432E+02 -.434E+02 0.270E+03 0.435E+02 0.436E+02 -.282E+00 -.312E+00 -.200E+00 -.296E-03 0.147E-03 0.212E-04
-.215E+03 0.350E+02 0.165E+03 0.216E+03 -.353E+02 -.165E+03 -.240E+00 0.236E+00 -.386E+00 -.490E-04 0.182E-03 0.276E-03
0.763E+02 -.528E+02 0.268E+03 -.766E+02 0.529E+02 -.268E+03 0.291E+00 -.367E-01 0.222E+00 -.157E-05 -.321E-04 0.131E-03
0.108E+03 -.346E+02 -.278E+03 -.111E+03 0.349E+02 0.280E+03 0.202E+01 -.241E+00 -.256E+01 -.421E-04 0.478E-04 -.746E-04
-.168E+03 0.172E+03 -.166E+03 0.170E+03 -.175E+03 0.167E+03 -.153E+01 0.284E+01 -.820E+00 -.122E-05 0.281E-04 -.412E-04
-.178E+03 0.137E+03 0.105E+03 0.180E+03 -.137E+03 -.105E+03 -.207E+01 0.373E+00 0.133E-01 0.394E-03 0.861E-04 -.798E-04
0.947E+02 0.223E+03 -.459E+02 -.954E+02 -.224E+03 0.472E+02 0.581E+00 0.133E+01 -.120E+01 -.232E-03 -.103E-03 0.238E-03
-.946E+01 -.865E+02 0.619E+02 0.104E+02 0.900E+02 -.663E+02 -.919E+00 -.331E+01 0.419E+01 0.240E-04 -.732E-04 0.393E-04
0.603E+02 -.780E+02 -.192E+02 -.655E+02 0.800E+02 0.216E+02 0.495E+01 -.179E+01 -.225E+01 0.397E-04 -.686E-04 0.944E-05
-.488E+02 -.886E+02 -.135E+02 0.515E+02 0.936E+02 0.135E+02 -.260E+01 -.492E+01 -.698E-02 -.355E-04 -.134E-03 -.248E-05
-.696E+01 -.388E+02 -.837E+02 0.519E+01 0.380E+02 0.891E+02 0.172E+01 0.816E+00 -.524E+01 0.265E-04 -.346E-04 -.858E-04
-.980E+02 -.282E+02 0.100E+02 0.103E+03 0.300E+02 -.112E+02 -.519E+01 -.168E+01 0.113E+01 -.908E-04 -.227E-04 0.139E-04
-.640E+02 0.302E+02 -.551E+02 0.646E+02 -.340E+02 0.593E+02 -.566E+00 0.369E+01 -.409E+01 -.404E-04 0.593E-04 -.439E-04
-.594E+02 0.636E+02 0.381E+02 0.606E+02 -.695E+02 -.388E+02 -.116E+01 0.552E+01 0.670E+00 -.306E-05 0.152E-04 0.199E-04
-.598E+02 -.288E+02 0.857E+02 0.618E+02 0.314E+02 -.906E+02 -.179E+01 -.238E+01 0.460E+01 0.674E-05 0.823E-05 0.230E-04
-.131E+02 -.473E+02 0.891E+02 0.154E+02 0.507E+02 -.931E+02 -.217E+01 -.323E+01 0.384E+01 0.138E-04 0.131E-04 -.218E-04
0.769E+02 -.362E+02 0.474E+02 -.825E+02 0.378E+02 -.468E+02 0.540E+01 -.155E+01 -.494E+00 -.493E-04 -.393E-05 0.141E-04
0.869E+01 0.477E+02 0.791E+02 -.866E+01 -.531E+02 -.812E+02 0.961E-02 0.520E+01 0.212E+01 -.751E-05 -.332E-04 0.341E-06
0.107E+03 -.755E+01 -.865E+02 -.112E+03 0.584E+01 0.923E+02 0.492E+01 0.156E+01 -.611E+01 -.917E-05 -.163E-04 0.319E-04
0.497E+02 0.268E+02 0.101E+03 -.517E+02 -.269E+02 -.106E+03 0.367E+00 0.130E+01 0.616E+01 -.919E-05 0.276E-04 0.177E-04
-.148E+02 0.599E+02 0.320E+02 0.219E+02 -.636E+02 -.316E+02 -.636E+01 0.363E+01 0.132E+01 -.489E-04 0.733E-04 0.178E-04
0.533E+02 -.625E+02 -.478E+02 -.567E+02 0.673E+02 0.468E+02 0.319E+01 -.461E+01 0.976E+00 -.156E-04 0.143E-04 -.576E-05
0.579E+02 0.485E+02 -.607E+02 -.612E+02 -.527E+02 0.619E+02 0.330E+01 0.410E+01 -.111E+01 -.169E-04 0.591E-05 -.135E-04
-.204E+02 -.198E+02 -.942E+02 0.233E+02 0.209E+02 0.990E+02 -.286E+01 -.110E+01 -.458E+01 0.720E-06 0.179E-04 -.247E-05
-.626E+02 0.119E+02 -.793E+02 0.659E+02 -.110E+02 0.841E+02 -.312E+01 -.947E+00 -.449E+01 0.287E-04 0.527E-05 0.201E-04
-.781E+02 0.397E+02 0.932E+01 0.819E+02 -.407E+02 -.138E+02 -.365E+01 0.827E+00 0.422E+01 0.678E-05 0.167E-04 -.970E-05
0.768E+01 0.834E+02 -.452E+02 -.104E+02 -.882E+02 0.460E+02 0.271E+01 0.465E+01 -.806E+00 -.572E-05 0.383E-05 0.552E-05
-.556E+02 -.922E+01 0.562E+02 0.584E+02 0.139E+02 -.591E+02 -.244E+01 -.430E+01 0.282E+01 0.533E-04 0.586E-04 -.335E-04
-.650E+02 0.485E+02 -.341E+02 0.685E+02 -.502E+02 0.390E+02 -.293E+01 0.159E+01 -.441E+01 0.580E-04 0.194E-04 0.382E-04
-.258E+02 0.695E+02 0.597E+02 0.259E+02 -.743E+02 -.636E+02 -.129E+00 0.422E+01 0.352E+01 0.465E-04 -.198E-05 -.486E-04
0.175E+02 0.823E+02 0.359E+02 -.177E+02 -.870E+02 -.395E+02 0.217E+00 0.435E+01 0.325E+01 -.314E-04 0.486E-05 0.626E-05
0.762E+02 0.332E+02 -.175E+02 -.823E+02 -.318E+02 0.188E+02 0.551E+01 -.131E+01 -.114E+01 -.466E-04 0.292E-04 0.264E-04
-.113E+02 0.595E+02 -.613E+02 0.138E+02 -.613E+02 0.663E+02 -.213E+01 0.171E+01 -.468E+01 -.135E-04 0.190E-04 0.459E-04
0.416E+03 -.267E+03 -.462E+02 -.417E+03 0.287E+03 0.162E+02 -.222E+00 -.186E+02 0.306E+02 0.172E-03 -.163E-03 -.328E-04
0.362E+03 0.748E+02 0.389E+02 -.388E+03 -.521E+02 -.471E+01 0.267E+02 -.246E+02 -.380E+02 0.650E-04 0.909E-04 -.593E-04
-.961E+02 -.327E+02 -.240E+03 0.104E+03 0.484E+02 0.232E+03 -.787E+01 -.157E+02 0.836E+01 -.169E-03 0.331E-04 -.195E-03
0.547E+02 0.872E+02 0.124E+03 -.698E+02 -.671E+02 -.138E+03 0.142E+02 -.187E+02 0.138E+02 -.118E-03 0.222E-03 0.633E-04
-----------------------------------------------------------------------------------------------
-.225E+02 0.600E+02 -.115E+02 0.242E-12 0.142E-13 -.256E-12 0.226E+02 -.600E+02 0.115E+02 0.581E-04 -.329E-03 0.518E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.67666 7.95838 8.15539 0.192176 -1.537913 -0.480345
8.67637 9.24906 6.69034 0.106227 0.038481 -0.116555
8.73553 10.66227 7.25764 -0.072032 0.162915 0.119570
9.91811 10.68644 8.23846 -0.013507 0.074998 0.088196
10.84403 9.52851 7.79930 0.037963 -0.013778 0.047129
10.15661 8.91056 6.57856 0.128735 -0.126425 -0.137550
7.88119 9.11795 5.40383 0.000412 0.002336 -0.052820
7.44729 7.99328 11.15276 -0.133305 0.077615 0.165933
9.22581 6.63382 10.30874 0.200578 -0.136702 0.103963
9.11259 4.80365 6.60106 -0.186694 0.190910 0.071264
7.12093 4.02539 7.60552 -0.134518 0.292501 0.126989
8.93387 11.32504 6.40104 0.069965 0.174836 -0.165336
7.79444 10.99962 7.69264 -0.272952 0.134880 0.151765
10.43100 11.65477 8.23016 0.022592 0.106355 -0.011918
9.57223 10.52141 9.26654 -0.053348 0.004204 0.100676
11.86150 9.86307 7.56723 0.083110 0.044491 -0.055176
10.94321 8.79082 8.60550 -0.015083 -0.088891 0.098939
10.36913 7.85015 6.45799 0.067826 -0.397681 -0.065304
10.50954 9.39901 5.66057 0.164104 0.143506 -0.258637
8.32619 9.76940 4.64148 0.136993 0.182626 -0.199220
6.83540 9.41998 5.51272 -0.185267 0.072219 0.130311
7.88741 8.10138 5.00275 0.047366 -0.263737 -0.046666
5.39141 8.67658 9.11739 0.221991 -0.147411 -0.338803
4.89553 6.53808 6.23716 -1.643576 1.148938 1.566044
5.81141 6.27553 7.08141 0.777030 -0.109472 1.781297
6.83139 8.87310 10.95220 -0.164338 0.200691 -0.029598
6.77308 7.14273 11.37338 -0.005153 -0.112077 0.021523
8.02303 8.20394 12.06557 0.069436 0.003027 0.243352
9.83552 6.82407 11.20121 0.151988 -0.012585 0.287871
9.92039 6.48727 9.47671 0.107514 -0.117759 -0.213364
8.67136 5.69275 10.47454 0.002591 -0.143315 0.001367
9.58518 5.62960 6.07673 0.325244 0.390617 -0.068430
9.70127 4.49654 7.46835 0.593197 -0.081279 0.423336
9.13522 3.95808 5.90806 -0.000008 -0.583512 -0.378943
7.08956 3.14763 6.94679 0.083581 -0.404408 -0.315200
6.08780 4.27718 7.81950 -0.551928 0.093642 0.169393
7.56722 3.68390 8.54921 0.415922 -0.095625 0.371700
5.96994 8.88572 8.35744 -0.544121 1.200037 0.597515
4.95366 6.75750 7.25470 0.779911 -1.847904 -3.827677
8.36526 7.76426 10.06567 0.107682 0.111266 0.137939
7.75910 5.11028 6.92085 -0.918302 1.369385 -0.044530
-----------------------------------------------------------------------------------
total drift: 0.014493 0.016664 0.018556
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.5095596804 eV
energy without entropy= -216.5211555872 energy(sigma->0) = -216.51342498
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.999 0.943 10.023 11.965
2 0.673 1.413 0.031 2.117
3 0.675 1.493 0.031 2.199
4 0.669 1.488 0.029 2.186
5 0.669 1.489 0.029 2.188
6 0.675 1.496 0.032 2.203
7 0.674 1.512 0.027 2.214
8 0.672 1.492 0.036 2.200
9 0.672 1.492 0.037 2.201
10 0.677 1.505 0.039 2.222
11 0.676 1.500 0.038 2.214
12 0.166 0.002 0.000 0.168
13 0.167 0.002 0.000 0.169
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.167 0.002 0.000 0.169
17 0.167 0.002 0.000 0.170
18 0.169 0.002 0.000 0.171
19 0.167 0.002 0.000 0.169
20 0.165 0.002 0.000 0.168
21 0.165 0.002 0.000 0.168
22 0.166 0.002 0.000 0.168
23 0.154 0.006 0.000 0.160
24 0.141 0.004 0.000 0.146
25 0.149 0.006 0.000 0.155
26 0.168 0.002 0.000 0.170
27 0.165 0.002 0.000 0.167
28 0.166 0.002 0.000 0.168
29 0.167 0.002 0.000 0.169
30 0.168 0.002 0.000 0.170
31 0.166 0.002 0.000 0.168
32 0.170 0.002 0.000 0.172
33 0.169 0.002 0.000 0.171
34 0.167 0.002 0.000 0.170
35 0.166 0.002 0.000 0.168
36 0.170 0.002 0.000 0.173
37 0.167 0.002 0.000 0.170
38 1.255 2.885 0.009 4.149
39 1.276 2.852 0.015 4.143
40 0.971 2.146 0.023 3.140
41 0.995 2.056 0.023 3.075
--------------------------------------------------
tot 16.52 25.83 10.43 52.77
total amount of memory used by VASP MPI-rank0 240717. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5245. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 80.428
User time (sec): 70.574
System time (sec): 9.855
Elapsed time (sec): 80.712
Maximum memory used (kb): 801116.
Average memory used (kb): N/A
Minor page faults: 258654
Major page faults: 0
Voluntary context switches: 5093