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 2024.01.31 20:39:53
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 0.513 0.514 0.546- 38 2.04 40 2.11 2 2.25
2 0.583 0.606 0.451- 7 1.52 6 1.53 3 1.54 1 2.25
3 0.584 0.701 0.487- 13 1.10 12 1.11 2 1.54 4 1.54
4 0.662 0.705 0.554- 14 1.10 15 1.10 3 1.54 5 1.55
5 0.726 0.629 0.526- 16 1.10 17 1.10 6 1.54 4 1.55
6 0.682 0.584 0.445- 18 1.10 19 1.11 2 1.53 5 1.54
7 0.531 0.595 0.364- 22 1.10 21 1.10 20 1.11 2 1.52
8 0.510 0.522 0.752- 26 1.10 28 1.11 27 1.11 40 1.46
9 0.626 0.429 0.690- 30 1.10 29 1.11 31 1.11 40 1.46
10 0.605 0.313 0.436- 32 1.11 34 1.13 33 1.13 41 1.46
11 0.486 0.256 0.522- 36 1.10 37 1.12 35 1.13 41 1.45
12 0.599 0.744 0.428- 3 1.11
13 0.520 0.724 0.515- 3 1.10
14 0.695 0.771 0.553- 4 1.10
15 0.638 0.694 0.622- 4 1.10
16 0.793 0.653 0.509- 5 1.10
17 0.735 0.581 0.581- 5 1.10
18 0.697 0.512 0.440- 6 1.10
19 0.706 0.615 0.382- 6 1.11
20 0.562 0.639 0.313- 7 1.11
21 0.461 0.614 0.370- 7 1.10
22 0.533 0.526 0.339- 7 1.10
23 0.365 0.562 0.617- 38 0.97
24 0.354 0.476 0.455- 39 0.93
25 0.455 0.369 0.441- 41 1.17
26 0.467 0.581 0.739- 8 1.10
27 0.466 0.465 0.770- 8 1.11
28 0.552 0.538 0.810- 8 1.11
29 0.671 0.443 0.747- 9 1.11
30 0.668 0.417 0.631- 9 1.10
31 0.589 0.367 0.705- 9 1.11
32 0.631 0.371 0.397- 10 1.11
33 0.653 0.297 0.492- 10 1.13
34 0.605 0.252 0.392- 10 1.13
35 0.481 0.194 0.480- 11 1.13
36 0.418 0.272 0.546- 11 1.10
37 0.529 0.238 0.580- 11 1.12
38 0.402 0.588 0.570- 23 0.97 1 2.04
39 0.392 0.428 0.448- 24 0.93
40 0.567 0.505 0.675- 8 1.46 9 1.46 1 2.11
41 0.517 0.333 0.473- 25 1.17 11 1.45 10 1.46
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)
0.513019380 0.513731480 0.545968180
0.582807170 0.605649210 0.450513040
0.584326770 0.701349780 0.487150490
0.662251980 0.705198440 0.553613150
0.726431140 0.628824960 0.525873090
0.682215000 0.583674730 0.444931470
0.531261340 0.594905710 0.364044370
0.509632760 0.522127050 0.751871840
0.626025840 0.429126700 0.690426800
0.604999460 0.313482580 0.435978920
0.485714780 0.256143020 0.522358780
0.598532450 0.744267480 0.428323360
0.520324650 0.723866700 0.514720640
0.695083530 0.770671290 0.552718450
0.638302870 0.694100910 0.621983730
0.793413150 0.653370590 0.509107780
0.734655770 0.581328340 0.581192560
0.696987570 0.512072530 0.439964120
0.705818150 0.614940880 0.382337220
0.561927130 0.638562870 0.313025340
0.460670110 0.614380020 0.370419220
0.532677710 0.525994700 0.338819910
0.364772150 0.562427830 0.617227200
0.353978090 0.476304650 0.455147820
0.455303420 0.368614520 0.440811570
0.467287140 0.580583430 0.738949460
0.466222440 0.465078590 0.770362020
0.551992190 0.537576640 0.810498940
0.670858430 0.443165270 0.747354550
0.668147280 0.417264100 0.631350230
0.589008110 0.366876650 0.705455670
0.630941480 0.370699650 0.397327840
0.652910050 0.297275250 0.491634820
0.605235560 0.252386220 0.392135710
0.481317370 0.194116740 0.479679880
0.418158650 0.271647610 0.546094030
0.528551540 0.237673410 0.580364490
0.401649740 0.587682520 0.570176670
0.392333530 0.428376070 0.448423520
0.567241340 0.505074530 0.675474660
0.517160670 0.332994800 0.472986370
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)
0.51301938 0.51373148 0.54596818
0.58280717 0.60564921 0.45051304
0.58432677 0.70134978 0.48715049
0.66225198 0.70519844 0.55361315
0.72643114 0.62882496 0.52587309
0.68221500 0.58367473 0.44493147
0.53126134 0.59490571 0.36404437
0.50963276 0.52212705 0.75187184
0.62602584 0.42912670 0.69042680
0.60499946 0.31348258 0.43597892
0.48571478 0.25614302 0.52235878
0.59853245 0.74426748 0.42832336
0.52032465 0.72386670 0.51472064
0.69508353 0.77067129 0.55271845
0.63830287 0.69410091 0.62198373
0.79341315 0.65337059 0.50910778
0.73465577 0.58132834 0.58119256
0.69698757 0.51207253 0.43996412
0.70581815 0.61494088 0.38233722
0.56192713 0.63856287 0.31302534
0.46067011 0.61438002 0.37041922
0.53267771 0.52599470 0.33881991
0.36477215 0.56242783 0.61722720
0.35397809 0.47630465 0.45514782
0.45530342 0.36861452 0.44081157
0.46728714 0.58058343 0.73894946
0.46622244 0.46507859 0.77036202
0.55199219 0.53757664 0.81049894
0.67085843 0.44316527 0.74735455
0.66814728 0.41726410 0.63135023
0.58900811 0.36687665 0.70545567
0.63094148 0.37069965 0.39732784
0.65291005 0.29727525 0.49163482
0.60523556 0.25238622 0.39213571
0.48131737 0.19411674 0.47967988
0.41815865 0.27164761 0.54609403
0.52855154 0.23767341 0.58036449
0.40164974 0.58768252 0.57017667
0.39233353 0.42837607 0.44842352
0.56724134 0.50507453 0.67547466
0.51716067 0.33299480 0.47298637
position of ions in cartesian coordinates (Angst):
7.69529070 7.70597220 8.18952270
8.74210755 9.08473815 6.75769560
8.76490155 10.52024670 7.30725735
9.93377970 10.57797660 8.30419725
10.89646710 9.43237440 7.88809635
10.23322500 8.75512095 6.67397205
7.96892010 8.92358565 5.46066555
7.64449140 7.83190575 11.27807760
9.39038760 6.43690050 10.35640200
9.07499190 4.70223870 6.53968380
7.28572170 3.84214530 7.83538170
8.97798675 11.16401220 6.42485040
7.80486975 10.85800050 7.72080960
10.42625295 11.56006935 8.29077675
9.57454305 10.41151365 9.32975595
11.90119725 9.80055885 7.63661670
11.01983655 8.71992510 8.71788840
10.45481355 7.68108795 6.59946180
10.58727225 9.22411320 5.73505830
8.42890695 9.57844305 4.69538010
6.91005165 9.21570030 5.55628830
7.99016565 7.88992050 5.08229865
5.47158225 8.43641745 9.25840800
5.30967135 7.14456975 6.82721730
6.82955130 5.52921780 6.61217355
7.00930710 8.70875145 11.08424190
6.99333660 6.97617885 11.55543030
8.27988285 8.06364960 12.15748410
10.06287645 6.64747905 11.21031825
10.02220920 6.25896150 9.47025345
8.83512165 5.50314975 10.58183505
9.46412220 5.56049475 5.95991760
9.79365075 4.45912875 7.37452230
9.07853340 3.78579330 5.88203565
7.21976055 2.91175110 7.19519820
6.27237975 4.07471415 8.19141045
7.92827310 3.56510115 8.70546735
6.02474610 8.81523780 8.55265005
5.88500295 6.42564105 6.72635280
8.50862010 7.57611795 10.13211990
7.75741005 4.99492200 7.09479555
--------------------------------------------------------------------------------------------------------
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 240714. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5242. 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 2762
Maximum index for augmentation-charges 2204 (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) : 0.6127551E+03 (-0.2978887E+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 = 7711.47873203
-Hartree energ DENC = -11605.40262779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19268568
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = -0.00895893
eigenvalues EBANDS = -883.90778232
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 612.75514902 eV
energy without entropy = 612.76410794 energy(sigma->0) = 612.75813533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.6236430E+03 (-0.5955825E+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 = 7711.47873203
-Hartree energ DENC = -11605.40262779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19268568
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = -0.03506390
eigenvalues EBANDS = -1507.52467718
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.88785082 eV
energy without entropy = -10.85278692 energy(sigma->0) = -10.87616285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2146646E+03 (-0.2125929E+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 = 7711.47873203
-Hartree energ DENC = -11605.40262779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19268568
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1722.23589041
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.55240434 eV
energy without entropy = -225.56400015 energy(sigma->0) = -225.55626961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1682867E+02 (-0.1676037E+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 = 7711.47873203
-Hartree energ DENC = -11605.40262779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19268568
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01369483
eigenvalues EBANDS = -1739.06665445
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.38106935 eV
energy without entropy = -242.39476419 energy(sigma->0) = -242.38563430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5647651E+00 (-0.5642616E+00)
number of electron 101.9999981 magnetization
augmentation part 11.5191014 magnetization
Broyden mixing:
rms(total) = 0.25725E+01 rms(broyden)= 0.25709E+01
rms(prec ) = 0.30487E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -11605.40262779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19268568
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01481757
eigenvalues EBANDS = -1739.63254224
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.94583441 eV
energy without entropy = -242.96065198 energy(sigma->0) = -242.95077360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2141781E+02 (-0.5193114E+01)
number of electron 101.9999983 magnetization
augmentation part 10.7877600 magnetization
Broyden mixing:
rms(total) = 0.12508E+01 rms(broyden)= 0.12502E+01
rms(prec ) = 0.14052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
1.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -11797.46944175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.87645255
PAW double counting = 5295.65977517 -5343.42149672
entropy T*S EENTRO = 0.01232799
eigenvalues EBANDS = -1538.20270653
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.52802444 eV
energy without entropy = -221.54035243 energy(sigma->0) = -221.53213377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2728916E+01 (-0.8607043E+00)
number of electron 101.9999983 magnetization
augmentation part 10.6893171 magnetization
Broyden mixing:
rms(total) = 0.69322E+00 rms(broyden)= 0.69309E+00
rms(prec ) = 0.76410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
1.1320 1.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -11886.34137166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.56255800
PAW double counting = 6702.94974802 -6752.64899378
entropy T*S EENTRO = 0.01160376
eigenvalues EBANDS = -1449.34971813
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.79910893 eV
energy without entropy = -218.81071269 energy(sigma->0) = -218.80297685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9004803E+00 (-0.1630440E+00)
number of electron 101.9999982 magnetization
augmentation part 10.6808015 magnetization
Broyden mixing:
rms(total) = 0.20350E+00 rms(broyden)= 0.20340E+00
rms(prec ) = 0.25506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
2.2700 1.0798 1.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -11948.56426534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91668232
PAW double counting = 7905.23341734 -7956.99649052
entropy T*S EENTRO = 0.01242454
eigenvalues EBANDS = -1387.51746179
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.89862859 eV
energy without entropy = -217.91105314 energy(sigma->0) = -217.90277011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1631158E+00 (-0.3522614E-01)
number of electron 101.9999983 magnetization
augmentation part 10.6565332 magnetization
Broyden mixing:
rms(total) = 0.76118E-01 rms(broyden)= 0.76031E-01
rms(prec ) = 0.12515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
2.2638 1.4997 0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -11976.65090169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.09431074
PAW double counting = 8225.53349741 -8277.46537106
entropy T*S EENTRO = 0.01161553
eigenvalues EBANDS = -1360.27572859
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.73551281 eV
energy without entropy = -217.74712833 energy(sigma->0) = -217.73938465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3977995E-01 (-0.7209642E-02)
number of electron 101.9999983 magnetization
augmentation part 10.6515707 magnetization
Broyden mixing:
rms(total) = 0.45700E-01 rms(broyden)= 0.45683E-01
rms(prec ) = 0.88839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
2.2191 1.7645 0.9970 0.9970 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -11989.15583054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.33789496
PAW double counting = 8259.45229927 -8311.33232115
entropy T*S EENTRO = 0.01167994
eigenvalues EBANDS = -1348.02652019
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69573285 eV
energy without entropy = -217.70741279 energy(sigma->0) = -217.69962616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2247456E-01 (-0.2674981E-02)
number of electron 101.9999982 magnetization
augmentation part 10.6606484 magnetization
Broyden mixing:
rms(total) = 0.28817E-01 rms(broyden)= 0.28798E-01
rms(prec ) = 0.63247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4322
2.3252 2.3252 1.0912 1.0738 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12001.67233514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48987988
PAW double counting = 8248.12478580 -8299.91529196
entropy T*S EENTRO = 0.01168298
eigenvalues EBANDS = -1335.72904470
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.67325829 eV
energy without entropy = -217.68494127 energy(sigma->0) = -217.67715262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1249484E-01 (-0.1776356E-02)
number of electron 101.9999982 magnetization
augmentation part 10.6599094 magnetization
Broyden mixing:
rms(total) = 0.16825E-01 rms(broyden)= 0.16819E-01
rms(prec ) = 0.38072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.9987 2.5632 1.2962 1.0018 1.0018 0.9359 0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12017.65507258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.71514911
PAW double counting = 8216.76774314 -8268.37143803
entropy T*S EENTRO = 0.01165458
eigenvalues EBANDS = -1320.14586452
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.66076345 eV
energy without entropy = -217.67241803 energy(sigma->0) = -217.66464831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1668836E-03 (-0.1244621E-02)
number of electron 101.9999982 magnetization
augmentation part 10.6557277 magnetization
Broyden mixing:
rms(total) = 0.12111E-01 rms(broyden)= 0.12104E-01
rms(prec ) = 0.22614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
3.6918 2.5491 1.9485 1.4317 0.9104 0.9104 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12029.86222734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.87146183
PAW double counting = 8198.88167125 -8250.37801263
entropy T*S EENTRO = 0.01166770
eigenvalues EBANDS = -1308.20222223
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.66059657 eV
energy without entropy = -217.67226427 energy(sigma->0) = -217.66448580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1359372E-01 (-0.4111360E-03)
number of electron 101.9999982 magnetization
augmentation part 10.6568634 magnetization
Broyden mixing:
rms(total) = 0.60193E-02 rms(broyden)= 0.60154E-02
rms(prec ) = 0.11611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
4.8239 2.5090 2.3176 1.3237 1.0538 0.9522 0.9522 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12035.66764703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.88903812
PAW double counting = 8195.27322741 -8246.75812856
entropy T*S EENTRO = 0.01165590
eigenvalues EBANDS = -1302.43940097
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.67419029 eV
energy without entropy = -217.68584619 energy(sigma->0) = -217.67807559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7267900E-02 (-0.9850400E-04)
number of electron 101.9999982 magnetization
augmentation part 10.6565528 magnetization
Broyden mixing:
rms(total) = 0.41591E-02 rms(broyden)= 0.41576E-02
rms(prec ) = 0.77633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8627
5.8440 2.6132 2.0655 2.0655 1.1787 1.1787 0.9598 0.9598 0.8807 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12037.89735321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.89549746
PAW double counting = 8195.35408051 -8246.83326072
entropy T*S EENTRO = 0.01166438
eigenvalues EBANDS = -1300.22915146
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.68145819 eV
energy without entropy = -217.69312257 energy(sigma->0) = -217.68534631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9814127E-02 (-0.1216384E-03)
number of electron 101.9999982 magnetization
augmentation part 10.6565531 magnetization
Broyden mixing:
rms(total) = 0.25330E-02 rms(broyden)= 0.25313E-02
rms(prec ) = 0.43856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8987
6.3958 3.1738 2.3629 1.7727 1.3528 0.9673 0.9673 1.0721 1.0721 0.8747
0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12038.67698465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.87111986
PAW double counting = 8198.08361366 -8249.57220980
entropy T*S EENTRO = 0.01166413
eigenvalues EBANDS = -1299.42554037
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69127231 eV
energy without entropy = -217.70293644 energy(sigma->0) = -217.69516036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3193191E-02 (-0.2770574E-04)
number of electron 101.9999982 magnetization
augmentation part 10.6564741 magnetization
Broyden mixing:
rms(total) = 0.15311E-02 rms(broyden)= 0.15302E-02
rms(prec ) = 0.27368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9197
6.9727 3.3433 2.2092 2.2092 1.2343 1.2343 0.9687 0.9687 1.0673 1.0673
0.8805 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12038.99219433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86705868
PAW double counting = 8199.87045667 -8251.36596770
entropy T*S EENTRO = 0.01166176
eigenvalues EBANDS = -1299.10254545
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69446550 eV
energy without entropy = -217.70612727 energy(sigma->0) = -217.69835276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2082138E-02 (-0.1609831E-04)
number of electron 101.9999982 magnetization
augmentation part 10.6565712 magnetization
Broyden mixing:
rms(total) = 0.11520E-02 rms(broyden)= 0.11512E-02
rms(prec ) = 0.18812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
7.3624 3.9709 2.4293 2.4293 1.4370 1.4370 1.0123 1.0123 1.0009 0.8852
0.8852 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12038.97901396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86035455
PAW double counting = 8199.32707739 -8250.82362997
entropy T*S EENTRO = 0.01166330
eigenvalues EBANDS = -1299.11006380
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69654764 eV
energy without entropy = -217.70821094 energy(sigma->0) = -217.70043541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1295309E-02 (-0.1025726E-04)
number of electron 101.9999982 magnetization
augmentation part 10.6563993 magnetization
Broyden mixing:
rms(total) = 0.58473E-03 rms(broyden)= 0.58417E-03
rms(prec ) = 0.10021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
7.7738 4.3203 2.5102 2.5102 1.6836 1.2316 1.2316 0.9889 0.9889 1.0339
0.8925 0.8925 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12039.07410717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86099994
PAW double counting = 8199.58076740 -8251.07734680
entropy T*S EENTRO = 0.01166343
eigenvalues EBANDS = -1299.01688460
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69784295 eV
energy without entropy = -217.70950638 energy(sigma->0) = -217.70173076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4072413E-03 (-0.1663005E-05)
number of electron 101.9999982 magnetization
augmentation part 10.6563648 magnetization
Broyden mixing:
rms(total) = 0.36838E-03 rms(broyden)= 0.36827E-03
rms(prec ) = 0.65470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0480
7.9339 4.9739 2.6664 2.5758 1.7771 1.4884 1.4884 1.0186 1.0186 0.8821
0.8821 0.9721 0.9721 1.0355 1.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12039.09251359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86057981
PAW double counting = 8199.07668555 -8250.57157026
entropy T*S EENTRO = 0.01166288
eigenvalues EBANDS = -1299.00015944
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69825019 eV
energy without entropy = -217.70991307 energy(sigma->0) = -217.70213782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2834113E-03 (-0.1568927E-05)
number of electron 101.9999982 magnetization
augmentation part 10.6564028 magnetization
Broyden mixing:
rms(total) = 0.23710E-03 rms(broyden)= 0.23687E-03
rms(prec ) = 0.39370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0619
8.0100 5.3959 2.9324 2.5024 2.1448 1.7246 1.2464 1.2464 1.0287 1.0287
0.9802 0.9802 0.8835 0.8835 1.0011 1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12039.10804977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86036192
PAW double counting = 8198.94712588 -8250.44149771
entropy T*S EENTRO = 0.01166290
eigenvalues EBANDS = -1298.98520168
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69853360 eV
energy without entropy = -217.71019650 energy(sigma->0) = -217.70242124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.9938441E-04 (-0.3568350E-06)
number of electron 101.9999982 magnetization
augmentation part 10.6563938 magnetization
Broyden mixing:
rms(total) = 0.11793E-03 rms(broyden)= 0.11788E-03
rms(prec ) = 0.22566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0928
8.1220 5.8826 3.3242 2.5460 2.3101 1.5746 1.4527 1.4527 1.0236 1.0236
1.0651 1.0651 1.0130 0.8851 0.8851 0.9765 0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12039.11983763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86028382
PAW double counting = 8198.96736805 -8250.46192984
entropy T*S EENTRO = 0.01166288
eigenvalues EBANDS = -1298.97324512
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69863299 eV
energy without entropy = -217.71029587 energy(sigma->0) = -217.70252061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5165148E-04 (-0.2733399E-06)
number of electron 101.9999982 magnetization
augmentation part 10.6563769 magnetization
Broyden mixing:
rms(total) = 0.95060E-04 rms(broyden)= 0.95005E-04
rms(prec ) = 0.15181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1323
8.2164 6.2914 3.7975 2.5968 2.5513 1.9350 1.6510 1.2553 1.2553 1.0176
1.0176 0.9682 0.9682 1.0979 0.8850 0.8850 0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12039.12866283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86018267
PAW double counting = 8198.96080704 -8250.45564885
entropy T*S EENTRO = 0.01166275
eigenvalues EBANDS = -1298.96409028
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69868464 eV
energy without entropy = -217.71034739 energy(sigma->0) = -217.70257222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1836224E-04 (-0.1219227E-06)
number of electron 101.9999982 magnetization
augmentation part 10.6563897 magnetization
Broyden mixing:
rms(total) = 0.45402E-04 rms(broyden)= 0.45385E-04
rms(prec ) = 0.82259E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1326
8.3274 6.5467 4.1662 2.7843 2.3832 2.1446 1.5975 1.3720 1.3720 1.0134
1.0134 1.1055 1.1055 0.9686 0.9686 0.8849 0.8849 0.9712 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12039.14479841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86025684
PAW double counting = 8199.02018645 -8250.51517718
entropy T*S EENTRO = 0.01166276
eigenvalues EBANDS = -1298.94789832
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69870300 eV
energy without entropy = -217.71036576 energy(sigma->0) = -217.70259059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6122204E-05 (-0.4772611E-07)
number of electron 101.9999982 magnetization
augmentation part 10.6563897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7711.47873203
-Hartree energ DENC = -12039.14849514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86021906
PAW double counting = 8198.99066300 -8250.48555678
entropy T*S EENTRO = 0.01166273
eigenvalues EBANDS = -1298.94426685
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.69870912 eV
energy without entropy = -217.71037185 energy(sigma->0) = -217.70259670
--------------------------------------------------------------------------------------------------------
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)
1-110.8297 2 -58.8779 3 -58.1938 4 -57.9986 5 -58.0619
6 -58.2823 7 -58.0260 8 -58.7061 9 -58.7770 10 -58.5906
11 -58.2942 12 -41.3341 13 -41.2546 14 -41.1860 15 -41.0731
16 -41.2206 17 -41.1756 18 -41.5204 19 -41.3819 20 -41.3105
21 -41.2021 22 -41.2297 23 -43.4872 24 -43.0788 25 -40.7926
26 -41.4963 27 -41.3390 28 -41.4733 29 -41.4752 30 -41.6814
31 -41.3575 32 -41.3940 33 -41.1677 34 -41.0187 35 -40.8703
36 -41.0062 37 -41.0393 38 -79.0802 39 -77.9166 40 -72.8398
41 -72.4967
E-fermi : -4.2191 XC(G=0): -1.3091 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5311 2.00000
2 -25.3034 2.00000
3 -25.2400 2.00000
4 -25.2023 2.00000
5 -25.1741 2.00000
6 -22.7597 2.00000
7 -22.1639 2.00000
8 -21.6862 2.00000
9 -21.3947 2.00000
10 -20.6457 2.00000
11 -18.1337 2.00000
12 -17.2447 2.00000
13 -17.0639 2.00000
14 -16.6188 2.00000
15 -15.7821 2.00000
16 -14.6358 2.00000
17 -14.5444 2.00000
18 -13.5452 2.00000
19 -13.0810 2.00000
20 -12.1039 2.00000
21 -11.9296 2.00000
22 -11.3180 2.00000
23 -11.0792 2.00000
24 -10.7706 2.00000
25 -10.5879 2.00000
26 -10.5067 2.00000
27 -10.2930 2.00000
28 -10.1562 2.00000
29 -9.9742 2.00000
30 -9.8056 2.00000
31 -9.7369 2.00000
32 -9.4436 2.00000
33 -9.0890 2.00000
34 -8.7682 2.00000
35 -8.6230 2.00000
36 -8.5626 2.00000
37 -8.4961 2.00000
38 -8.0860 2.00000
39 -7.9520 2.00000
40 -7.8546 2.00000
41 -7.7781 2.00000
42 -7.4473 2.00000
43 -7.2133 2.00000
44 -7.1128 2.00000
45 -6.9025 2.00000
46 -6.3383 2.00000
47 -6.0706 2.00000
48 -5.5133 2.00000
49 -4.9917 2.00000
50 -4.8293 2.00014
51 -4.3874 1.99986
52 -2.6150 -0.00000
53 -0.4350 -0.00000
54 -0.3156 -0.00000
55 0.0677 -0.00000
56 0.1754 -0.00000
57 0.3021 -0.00000
58 0.3823 -0.00000
59 0.5019 -0.00000
60 0.6588 -0.00000
61 0.7330 -0.00000
62 0.7907 -0.00000
63 0.8402 -0.00000
64 0.9493 -0.00000
65 1.0003 -0.00000
66 1.0576 -0.00000
67 1.1959 0.00000
68 1.2387 0.00000
69 1.2822 0.00000
70 1.3153 0.00000
71 1.3743 0.00000
72 1.4193 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
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-0.014 -24.936 -0.021 -0.000 0.027 0.006 7.510 0.009
0.011 -0.021 -24.898 0.004 -0.023 -0.005 0.009 7.492
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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 1932.98067 3535.42239 2243.06889 317.58901 -34.87993 35.21260
Hartree 3337.25924 4977.76893 3724.12454 424.14157 -4.73175 83.38996
E(xc) -403.21927 -403.68585 -403.91539 -0.83528 -0.19343 -0.25907
Local -6379.73730 -9630.65755 -7098.44927 -764.41545 26.79497 -140.94272
n-local -120.61883 -126.51492 -120.09420 -2.43861 -1.85132 -1.46479
augment 195.77246 196.54324 196.36063 0.88881 1.32720 1.73142
Kinetic 1418.46420 1430.26731 1438.59223 21.79988 11.60749 19.29458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8580492 -7.6156714 -7.0717736 -3.2700644 -1.9267766 -3.0380142
in kB -2.7809285 -3.6153055 -3.3571068 -1.5523624 -0.9146778 -1.4422037
external PRESSURE = -3.2511136 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
-----------------------------------------------------------------------------------------------
0.102E+03 0.121E+03 -.316E+02 -.997E+02 -.119E+03 0.283E+02 -.383E+01 -.217E+01 0.269E+01 0.743E-04 -.182E-03 0.375E-04
-.160E+02 -.737E+02 0.130E+03 0.162E+02 0.742E+02 -.131E+03 -.235E+00 -.585E+00 0.238E+00 0.133E-03 0.394E-04 0.449E-04
0.438E+02 -.269E+03 0.435E+02 -.443E+02 0.270E+03 -.427E+02 0.355E+00 -.600E+00 -.824E+00 0.312E-03 -.132E-03 0.105E-03
-.114E+03 -.223E+03 -.114E+03 0.114E+03 0.223E+03 0.114E+03 -.182E+00 -.178E+00 -.423E+00 0.446E-04 -.331E-03 -.229E-03
-.265E+03 -.510E+02 -.461E+02 0.265E+03 0.513E+02 0.464E+02 -.211E+00 -.303E+00 -.356E+00 -.256E-03 0.643E-04 -.101E-03
-.220E+03 0.312E+02 0.156E+03 0.221E+03 -.314E+02 -.156E+03 -.324E+00 0.130E+00 -.397E+00 0.124E-03 0.190E-03 0.194E-03
0.695E+02 -.616E+02 0.269E+03 -.701E+02 0.614E+02 -.270E+03 0.571E+00 0.247E+00 0.393E+00 -.177E-04 0.484E-05 -.647E-04
0.960E+02 -.376E+02 -.274E+03 -.980E+02 0.382E+02 0.277E+03 0.205E+01 -.542E+00 -.263E+01 0.432E-04 -.349E-04 -.589E-04
-.172E+03 0.165E+03 -.161E+03 0.173E+03 -.167E+03 0.162E+03 -.159E+01 0.261E+01 -.908E+00 0.144E-04 0.485E-05 0.742E-04
-.174E+03 0.144E+03 0.133E+03 0.176E+03 -.145E+03 -.134E+03 -.231E+01 0.674E+00 0.121E+01 -.366E-04 -.294E-04 0.988E-04
0.822E+02 0.244E+03 -.685E+02 -.836E+02 -.246E+03 0.701E+02 0.111E+01 0.197E+01 -.140E+01 0.122E-03 0.125E-03 -.191E-04
-.941E+01 -.844E+02 0.626E+02 0.103E+02 0.875E+02 -.666E+02 -.954E+00 -.309E+01 0.415E+01 0.317E-04 -.503E-04 0.182E-04
0.614E+02 -.762E+02 -.171E+02 -.663E+02 0.779E+02 0.192E+02 0.491E+01 -.173E+01 -.210E+01 0.210E-04 -.388E-04 0.121E-04
-.464E+02 -.890E+02 -.131E+02 0.489E+02 0.940E+02 0.131E+02 -.247E+01 -.493E+01 0.223E-01 -.909E-05 -.897E-04 -.143E-04
-.425E+01 -.389E+02 -.828E+02 0.244E+01 0.381E+02 0.880E+02 0.179E+01 0.827E+00 -.519E+01 0.163E-04 -.396E-04 -.423E-04
-.969E+02 -.311E+02 0.107E+02 0.102E+03 0.329E+02 -.119E+02 -.506E+01 -.183E+01 0.123E+01 -.597E-04 -.250E-04 -.293E-05
-.641E+02 0.265E+02 -.565E+02 0.648E+02 -.300E+02 0.607E+02 -.655E+00 0.352E+01 -.418E+01 -.247E-04 0.226E-04 -.296E-04
-.620E+02 0.620E+02 0.336E+02 0.633E+02 -.674E+02 -.341E+02 -.116E+01 0.536E+01 0.406E+00 0.152E-04 0.179E-04 0.147E-04
-.605E+02 -.278E+02 0.846E+02 0.623E+02 0.299E+02 -.892E+02 -.173E+01 -.222E+01 0.455E+01 0.126E-04 0.335E-05 0.303E-04
-.145E+02 -.474E+02 0.888E+02 0.166E+02 0.505E+02 -.925E+02 -.216E+01 -.312E+01 0.372E+01 -.114E-04 -.228E-04 0.206E-04
0.768E+02 -.380E+02 0.480E+02 -.820E+02 0.394E+02 -.476E+02 0.531E+01 -.142E+01 -.409E+00 0.183E-04 -.143E-04 -.420E-05
0.477E+01 0.444E+02 0.803E+02 -.479E+01 -.495E+02 -.822E+02 -.487E-03 0.517E+01 0.194E+01 -.147E-05 0.294E-04 0.191E-04
0.108E+03 0.112E+02 -.832E+02 -.112E+03 -.142E+02 0.890E+02 0.475E+01 0.299E+01 -.583E+01 -.625E-04 -.381E-04 0.821E-04
0.114E+03 -.560E+02 0.189E+02 -.121E+03 0.653E+02 -.177E+02 0.593E+01 -.742E+01 -.110E+01 -.143E-04 0.112E-04 0.103E-04
0.378E+02 0.372E+02 0.589E+02 -.386E+02 -.365E+02 -.600E+02 0.253E+01 -.119E+01 0.152E+01 -.880E-05 0.537E-05 0.120E-04
0.517E+02 -.610E+02 -.477E+02 -.549E+02 0.655E+02 0.467E+02 0.322E+01 -.450E+01 0.955E+00 0.264E-04 -.517E-04 0.982E-05
0.548E+02 0.474E+02 -.628E+02 -.579E+02 -.515E+02 0.642E+02 0.315E+01 0.409E+01 -.137E+01 0.428E-04 0.612E-04 -.462E-04
-.248E+02 -.210E+02 -.908E+02 0.278E+02 0.222E+02 0.950E+02 -.304E+01 -.116E+01 -.428E+01 -.339E-04 -.148E-04 -.872E-04
-.660E+02 0.105E+02 -.750E+02 0.693E+02 -.947E+01 0.792E+02 -.333E+01 -.101E+01 -.416E+01 -.384E-04 -.231E-04 -.644E-04
-.757E+02 0.404E+02 0.120E+02 0.789E+02 -.414E+02 -.163E+02 -.322E+01 0.947E+00 0.436E+01 -.363E-04 0.105E-04 0.775E-04
0.646E+01 0.812E+02 -.481E+02 -.902E+01 -.858E+02 0.492E+02 0.268E+01 0.453E+01 -.108E+01 0.519E-04 0.814E-04 -.129E-04
-.508E+02 -.831E+01 0.628E+02 0.527E+02 0.123E+02 -.656E+02 -.193E+01 -.420E+01 0.289E+01 -.101E-04 -.449E-04 0.325E-04
-.717E+02 0.453E+02 -.259E+02 0.746E+02 -.462E+02 0.292E+02 -.327E+01 0.115E+01 -.376E+01 -.466E-04 0.237E-04 -.318E-04
-.232E+02 0.707E+02 0.581E+02 0.232E+02 -.744E+02 -.609E+02 -.508E-01 0.413E+01 0.296E+01 0.703E-05 0.719E-04 0.469E-04
0.175E+02 0.838E+02 0.294E+02 -.178E+02 -.874E+02 -.320E+02 0.348E+00 0.415E+01 0.279E+01 0.186E-04 0.107E-03 0.417E-04
0.768E+02 0.352E+02 -.318E+02 -.820E+02 -.341E+02 0.337E+02 0.521E+01 -.124E+01 -.177E+01 0.480E-04 0.200E-04 -.488E-05
-.237E+02 0.589E+02 -.593E+02 0.266E+02 -.600E+02 0.631E+02 -.296E+01 0.136E+01 -.412E+01 -.251E-04 0.563E-04 -.526E-04
0.408E+03 -.269E+03 -.761E+02 -.403E+03 0.296E+03 0.508E+02 -.399E+01 -.268E+02 0.254E+02 -.554E-04 -.614E-04 0.106E-03
0.331E+03 0.131E+03 0.196E+03 -.317E+03 -.158E+03 -.201E+03 -.127E+02 0.258E+02 0.537E+01 -.155E-05 -.132E-04 0.338E-04
-.938E+02 -.350E+02 -.226E+03 0.102E+03 0.520E+02 0.216E+03 -.800E+01 -.171E+02 0.957E+01 0.340E-04 -.259E-03 0.420E-03
0.224E+02 0.143E+03 0.865E+02 -.278E+02 -.127E+03 -.847E+02 0.575E+01 -.160E+02 -.151E+01 0.265E-03 -.307E-03 0.166E-03
-----------------------------------------------------------------------------------------------
0.157E+02 0.338E+02 -.286E+02 0.444E-12 -.213E-12 -.426E-13 -.157E+02 -.338E+02 0.286E+02 0.728E-03 -.851E-03 0.843E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.69529 7.70597 8.18952 -1.353655 -0.772749 -0.595431
8.74211 9.08474 6.75770 -0.029127 -0.144048 0.018776
8.76490 10.52025 7.30726 -0.111260 -0.073466 -0.025468
9.93378 10.57798 8.30420 0.000925 0.003011 0.018600
10.89647 9.43237 7.88810 0.036952 -0.008927 -0.013997
10.23322 8.75512 6.67397 0.069266 -0.046813 -0.101653
7.96892 8.92359 5.46067 -0.029009 0.022066 -0.214996
7.64449 7.83191 11.27808 0.015430 0.019709 -0.077119
9.39039 6.43690 10.35640 -0.008508 0.008013 0.009441
9.07499 4.70224 6.53968 0.049406 -0.169429 -0.155892
7.28572 3.84215 7.83538 -0.339405 -0.375613 0.215155
8.97799 11.16401 6.42485 -0.034459 -0.044961 0.122233
7.80487 10.85800 7.72081 -0.027097 0.004775 0.024182
10.42625 11.56007 8.29078 -0.005747 0.017163 0.010311
9.57454 10.41151 9.32976 -0.023326 0.012757 0.020863
11.90120 9.80056 7.63662 0.003097 -0.006808 0.008827
11.01984 8.71993 8.71789 -0.010925 -0.006757 -0.012541
10.45481 7.68109 6.59946 0.045358 -0.010069 -0.062116
10.58727 9.22411 5.73506 0.111525 -0.041475 0.002691
8.42891 9.57844 4.69538 -0.018608 -0.018473 -0.009044
6.91005 9.21570 5.55629 0.101912 -0.035317 0.035249
7.99017 7.88992 5.08230 -0.020653 0.059179 -0.001247
5.47158 8.43642 9.25841 -0.013888 -0.017723 -0.035461
5.30967 7.14457 6.82722 -1.789370 1.904312 0.077053
6.82955 5.52922 6.61217 1.746464 -0.442978 0.399358
7.00931 8.70875 11.08424 0.002129 -0.014519 0.013314
6.99334 6.97618 11.55543 0.043469 0.003305 0.024708
8.27988 8.06365 12.15748 -0.059256 -0.035513 -0.063493
10.06288 6.64748 11.21032 -0.035303 -0.023594 0.003957
10.02221 6.25896 9.47025 -0.025294 -0.036427 0.047683
8.83512 5.50315 10.58184 0.119554 -0.025375 0.019393
9.46412 5.56049 5.95992 -0.031020 -0.210662 0.087147
9.79365 4.45913 7.37452 -0.359911 0.271614 -0.490311
9.07853 3.78579 5.88204 -0.091157 0.443082 0.158842
7.21976 2.91175 7.19520 0.056090 0.504720 0.186703
6.27238 4.07471 8.19141 -0.019265 -0.150819 0.134753
7.92827 3.56510 8.70547 -0.124570 0.208643 -0.269866
6.02475 8.81524 8.55265 0.244327 0.055109 0.106998
5.88500 6.42564 6.72635 1.553596 -0.625724 0.313068
8.50862 7.57612 10.13212 -0.064261 -0.168416 -0.255956
7.75741 4.99492 7.09480 0.425575 -0.030802 0.325284
-----------------------------------------------------------------------------------
total drift: 0.017945 0.003714 -0.013338
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -217.6987091242 eV
energy without entropy= -217.7103718546 energy(sigma->0) = -217.70259670
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.980 0.839 10.002 11.821
2 0.673 1.392 0.030 2.095
3 0.673 1.478 0.030 2.181
4 0.668 1.482 0.029 2.179
5 0.668 1.480 0.029 2.177
6 0.673 1.481 0.030 2.185
7 0.673 1.500 0.026 2.200
8 0.670 1.476 0.034 2.180
9 0.670 1.475 0.035 2.180
10 0.668 1.456 0.033 2.157
11 0.670 1.471 0.034 2.175
12 0.163 0.002 0.000 0.165
13 0.165 0.002 0.000 0.167
14 0.166 0.002 0.000 0.169
15 0.166 0.002 0.000 0.169
16 0.166 0.002 0.000 0.169
17 0.166 0.002 0.000 0.169
18 0.166 0.002 0.000 0.169
19 0.165 0.002 0.000 0.167
20 0.163 0.002 0.000 0.165
21 0.163 0.002 0.000 0.166
22 0.164 0.002 0.000 0.166
23 0.157 0.006 0.000 0.163
24 0.169 0.007 0.001 0.177
25 0.118 0.005 0.000 0.123
26 0.165 0.002 0.000 0.168
27 0.165 0.002 0.000 0.167
28 0.164 0.002 0.000 0.166
29 0.165 0.002 0.000 0.167
30 0.166 0.002 0.000 0.168
31 0.165 0.002 0.000 0.167
32 0.165 0.002 0.000 0.167
33 0.161 0.002 0.000 0.163
34 0.161 0.002 0.000 0.163
35 0.160 0.002 0.000 0.162
36 0.166 0.002 0.000 0.168
37 0.163 0.002 0.000 0.165
38 1.258 2.865 0.009 4.132
39 1.249 2.905 0.009 4.163
40 0.977 2.106 0.021 3.104
41 0.971 2.138 0.023 3.132
--------------------------------------------------
tot 16.37 25.61 10.38 52.35
total amount of memory used by VASP MPI-rank0 240714. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5242. 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): 176.912
User time (sec): 160.830
System time (sec): 16.083
Elapsed time (sec): 178.755
Maximum memory used (kb): 808304.
Average memory used (kb): N/A
Minor page faults: 290590
Major page faults: 0
Voluntary context switches: 6467