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 2024.02.22 22:47:21
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-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 102
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.001 -0.001 8*0 -0.019 -0.028 -0.001 8*0 -0.001 2*0 -0.001 16*0
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 0.75 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 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 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE 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 N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.485 0.626 0.440- 13 1.93 11 1.96 2 2.19 41 2.29
2 0.355 0.685 0.471- 40 1.09 9 1.51 10 1.52 1 2.19
3 0.494 0.726 0.271- 14 1.08 15 1.10 16 1.11 13 1.40
4 0.544 0.568 0.252- 19 1.04 18 1.09 17 1.09 13 1.65
5 0.572 0.642 0.710- 21 1.08 22 1.10 20 1.10 12 1.42
6 0.502 0.493 0.719- 23 1.11 24 1.13 25 1.17 12 1.41
7 0.575 0.445 0.473- 26 1.08 28 1.11 27 1.12 11 1.48
8 0.411 0.430 0.435- 31 1.05 29 1.07 30 1.09 11 1.68
9 0.325 0.657 0.563- 33 1.10 32 1.10 34 1.10 2 1.51
10 0.281 0.670 0.403- 36 1.10 35 1.10 37 1.11 2 1.52
11 0.492 0.499 0.470- 7 1.48 8 1.68 1 1.96
12 0.578 0.548 0.707- 39 1.03 6 1.41 5 1.42
13 0.490 0.642 0.312- 3 1.40 4 1.65 1 1.93
14 0.460 0.770 0.317- 3 1.08
15 0.457 0.718 0.209- 3 1.10
16 0.561 0.752 0.256- 3 1.11
17 0.601 0.604 0.225- 4 1.09
18 0.514 0.537 0.194- 4 1.09
19 0.571 0.516 0.289- 4 1.04
20 0.564 0.666 0.641- 5 1.10
21 0.636 0.661 0.736- 5 1.08
22 0.519 0.668 0.754- 5 1.10
23 0.526 0.428 0.744- 6 1.11
24 0.470 0.480 0.653- 6 1.13
25 0.446 0.521 0.766- 6 1.17
26 0.630 0.488 0.455- 7 1.08
27 0.578 0.386 0.427- 7 1.12
28 0.588 0.418 0.540- 7 1.11
29 0.428 0.369 0.469- 8 1.07
30 0.408 0.412 0.365- 8 1.09
31 0.345 0.445 0.452- 8 1.05
32 0.265 0.695 0.580- 9 1.10
33 0.378 0.671 0.612- 9 1.10
34 0.311 0.585 0.565- 9 1.10
35 0.261 0.600 0.401- 10 1.10
36 0.302 0.690 0.336- 10 1.10
37 0.222 0.711 0.421- 10 1.11
38 0.622 0.675 0.506- 41 0.93
39 0.642 0.529 0.721- 12 1.03
40 0.372 0.756 0.471- 2 1.09
41 0.628 0.678 0.444- 38 0.93 1 2.29
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.484878330 0.625568460 0.439757480
0.355032990 0.684837510 0.471039240
0.493908080 0.726165070 0.271006740
0.544327490 0.567947560 0.251880780
0.571871110 0.642305290 0.709786520
0.502069930 0.493240160 0.719360060
0.574708610 0.444984880 0.472719540
0.411288110 0.429851680 0.434778360
0.325293500 0.656903100 0.562998320
0.281332950 0.670274520 0.402686900
0.491937630 0.498965800 0.470134950
0.577870050 0.547921750 0.707195470
0.490129550 0.642270010 0.312332860
0.460040490 0.770022560 0.316589770
0.456798360 0.718034000 0.208551570
0.561486120 0.752001180 0.256297390
0.601212530 0.604418970 0.225231150
0.513596400 0.536822770 0.194191210
0.571407630 0.515531490 0.288548210
0.563938650 0.666036640 0.640619440
0.636385150 0.660882230 0.736101460
0.518582060 0.667706890 0.753647020
0.526039950 0.427851540 0.743552580
0.469878290 0.480486870 0.652737630
0.446023590 0.520931920 0.766022610
0.629614720 0.488087470 0.454890790
0.578225830 0.386094310 0.426682350
0.587889660 0.418069880 0.540230400
0.427701710 0.369181250 0.468910070
0.408421760 0.411936250 0.364532790
0.345335050 0.444812450 0.452157870
0.264760610 0.694710900 0.580113800
0.377807320 0.670726390 0.611846560
0.310695130 0.584954260 0.565296500
0.260857110 0.599848710 0.401148460
0.302416910 0.690307650 0.335663530
0.222294400 0.711249790 0.420762070
0.622016780 0.674913860 0.505929980
0.642280140 0.529176100 0.720995510
0.372062840 0.755758770 0.470996710
0.627828990 0.678472740 0.444039530
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 9 3 27 1
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 = 2 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 = 102; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 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 14.00 1.00 16.00
Ionic Valenz
ZVAL = 14.00 4.00 5.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.75 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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-06 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 = 0.503183 0.950877 3.444896 0.253193
Thomas-Fermi vector in A = 1.512574
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
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 23
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)
0.48487833 0.62556846 0.43975748
0.35503299 0.68483751 0.47103924
0.49390808 0.72616507 0.27100674
0.54432749 0.56794756 0.25188078
0.57187111 0.64230529 0.70978652
0.50206993 0.49324016 0.71936006
0.57470861 0.44498488 0.47271954
0.41128811 0.42985168 0.43477836
0.32529350 0.65690310 0.56299832
0.28133295 0.67027452 0.40268690
0.49193763 0.49896580 0.47013495
0.57787005 0.54792175 0.70719547
0.49012955 0.64227001 0.31233286
0.46004049 0.77002256 0.31658977
0.45679836 0.71803400 0.20855157
0.56148612 0.75200118 0.25629739
0.60121253 0.60441897 0.22523115
0.51359640 0.53682277 0.19419121
0.57140763 0.51553149 0.28854821
0.56393865 0.66603664 0.64061944
0.63638515 0.66088223 0.73610146
0.51858206 0.66770689 0.75364702
0.52603995 0.42785154 0.74355258
0.46987829 0.48048687 0.65273763
0.44602359 0.52093192 0.76602261
0.62961472 0.48808747 0.45489079
0.57822583 0.38609431 0.42668235
0.58788966 0.41806988 0.54023040
0.42770171 0.36918125 0.46891007
0.40842176 0.41193625 0.36453279
0.34533505 0.44481245 0.45215787
0.26476061 0.69471090 0.58011380
0.37780732 0.67072639 0.61184656
0.31069513 0.58495426 0.56529650
0.26085711 0.59984871 0.40114846
0.30241691 0.69030765 0.33566353
0.22229440 0.71124979 0.42076207
0.62201678 0.67491386 0.50592998
0.64228014 0.52917610 0.72099551
0.37206284 0.75575877 0.47099671
0.62782899 0.67847274 0.44403953
position of ions in cartesian coordinates (Angst):
7.27317495 9.38352690 6.59636220
5.32549485 10.27256265 7.06558860
7.40862120 10.89247605 4.06510110
8.16491235 8.51921340 3.77821170
8.57806665 9.63457935 10.64679780
7.53104895 7.39860240 10.79040090
8.62062915 6.67477320 7.09079310
6.16932165 6.44777520 6.52167540
4.87940250 9.85354650 8.44497480
4.21999425 10.05411780 6.04030350
7.37906445 7.48448700 7.05202425
8.66805075 8.21882625 10.60793205
7.35194325 9.63405015 4.68499290
6.90060735 11.55033840 4.74884655
6.85197540 10.77051000 3.12827355
8.42229180 11.28001770 3.84446085
9.01818795 9.06628455 3.37846725
7.70394600 8.05234155 2.91286815
8.57111445 7.73297235 4.32822315
8.45907975 9.99054960 9.60929160
9.54577725 9.91323345 11.04152190
7.77873090 10.01560335 11.30470530
7.89059925 6.41777310 11.15328870
7.04817435 7.20730305 9.79106445
6.69035385 7.81397880 11.49033915
9.44422080 7.32131205 6.82336185
8.67338745 5.79141465 6.40023525
8.81834490 6.27104820 8.10345600
6.41552565 5.53771875 7.03365105
6.12632640 6.17904375 5.46799185
5.18002575 6.67218675 6.78236805
3.97140915 10.42066350 8.70170700
5.66710980 10.06089585 9.17769840
4.66042695 8.77431390 8.47944750
3.91285665 8.99773065 6.01722690
4.53625365 10.35461475 5.03495295
3.33441600 10.66874685 6.31143105
9.33025170 10.12370790 7.58894970
9.63420210 7.93764150 10.81493265
5.58094260 11.33638155 7.06495065
9.41743485 10.17709110 6.66059295
--------------------------------------------------------------------------------------------------------
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 319265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5287. kBytes
fftplans : 48860. kBytes
grid : 186455. kBytes
one-center: 1275. kBytes
wavefun : 47388. 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 98.0000000 magnetization -0.0500000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2765
Maximum index for augmentation-charges 2172 (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 : 378
total energy-change (2. order) : 0.6343649E+03 (-0.2742289E+04)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10508.75645056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.17117500
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.00189937
eigenvalues EBANDS = -803.34513082
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 634.36488348 eV
energy without entropy = 634.36298412 energy(sigma->0) = 634.36425036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.6310472E+03 (-0.5994859E+03)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10508.75645056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.17117500
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01275193
eigenvalues EBANDS = -1434.40314299
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31772389 eV
energy without entropy = 3.30497195 energy(sigma->0) = 3.31347324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.2216829E+03 (-0.2200818E+03)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10508.75645056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.17117500
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01669552
eigenvalues EBANDS = -1656.09001515
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.36520469 eV
energy without entropy = -218.38190021 energy(sigma->0) = -218.37076986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.1857956E+02 (-0.1849689E+02)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10508.75645056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.17117500
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.03042418
eigenvalues EBANDS = -1674.68330252
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236.94476340 eV
energy without entropy = -236.97518758 energy(sigma->0) = -236.95490479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.5089081E+00 (-0.5084746E+00)
number of electron 98.0000065 magnetization -0.0468455
augmentation part 10.9572214 magnetization -0.0123434
Broyden mixing:
rms(total) = 0.26274E+01 rms(broyden)= 0.26249E+01
rms(prec ) = 0.31007E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10508.75645056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.17117500
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.03069120
eigenvalues EBANDS = -1675.19247762
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.45367149 eV
energy without entropy = -237.48436269 energy(sigma->0) = -237.46390189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) : 0.2197107E+02 (-0.4642940E+01)
number of electron 98.0000051 magnetization -0.0515285
augmentation part 10.3456873 magnetization 0.0056736
Broyden mixing:
rms(total) = 0.13136E+01 rms(broyden)= 0.13130E+01
rms(prec ) = 0.14740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
1.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10695.54649011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.71065598
PAW double counting = 5131.61705884 -5179.42350124
entropy T*S EENTRO = 0.02425518
eigenvalues EBANDS = -1477.12497775
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.48259753 eV
energy without entropy = -215.50685271 energy(sigma->0) = -215.49068259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.3022345E+01 (-0.1142963E+01)
number of electron 98.0000056 magnetization -0.0698125
augmentation part 10.2532920 magnetization 0.0284685
Broyden mixing:
rms(total) = 0.71457E+00 rms(broyden)= 0.71430E+00
rms(prec ) = 0.78663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
1.0432 1.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10790.37253496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99957637
PAW double counting = 6680.00181916 -6730.47439820
entropy T*S EENTRO = 0.02354374
eigenvalues EBANDS = -1381.89866001
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.46025233 eV
energy without entropy = -212.48379607 energy(sigma->0) = -212.46810024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.8560669E+00 (-0.1254017E+00)
number of electron 98.0000053 magnetization -0.0927840
augmentation part 10.2099133 magnetization 0.0170938
Broyden mixing:
rms(total) = 0.30510E+00 rms(broyden)= 0.30498E+00
rms(prec ) = 0.35562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
2.3397 0.8409 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10837.18665137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76377534
PAW double counting = 7649.45917564 -7701.87823720
entropy T*S EENTRO = 0.02748378
eigenvalues EBANDS = -1335.05013315
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.60418539 eV
energy without entropy = -211.63166916 energy(sigma->0) = -211.61334665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.2634131E+00 (-0.7704453E-01)
number of electron 98.0000052 magnetization -0.0744724
augmentation part 10.1964220 magnetization -0.0793155
Broyden mixing:
rms(total) = 0.11193E+00 rms(broyden)= 0.11163E+00
rms(prec ) = 0.15455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
2.2950 1.3227 0.7577 0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10875.31553299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56734504
PAW double counting = 8296.84432234 -8350.30549769
entropy T*S EENTRO = 0.01364925
eigenvalues EBANDS = -1297.40545981
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.34077228 eV
energy without entropy = -211.35442153 energy(sigma->0) = -211.34532203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.3372367E-01 (-0.7242836E-02)
number of electron 98.0000053 magnetization -0.0612364
augmentation part 10.2041525 magnetization -0.0556606
Broyden mixing:
rms(total) = 0.77612E-01 rms(broyden)= 0.77502E-01
rms(prec ) = 0.12221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
2.2901 1.3626 0.8262 0.8089 0.8089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10881.99402622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64553324
PAW double counting = 8272.57513888 -8325.93624292
entropy T*S EENTRO = 0.02461197
eigenvalues EBANDS = -1290.88246513
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.30704861 eV
energy without entropy = -211.33166058 energy(sigma->0) = -211.31525260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.1117511E-01 (-0.2559558E-01)
number of electron 98.0000053 magnetization -0.0556381
augmentation part 10.2060962 magnetization 0.0121808
Broyden mixing:
rms(total) = 0.76092E-01 rms(broyden)= 0.75673E-01
rms(prec ) = 0.11684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
2.1853 1.5590 0.9197 0.9197 0.6506 0.6506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10889.27459306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.79377198
PAW double counting = 8264.36134436 -8317.62111612
entropy T*S EENTRO = 0.02415997
eigenvalues EBANDS = -1283.83984220
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.29587349 eV
energy without entropy = -211.32003346 energy(sigma->0) = -211.30392682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.2235395E-01 (-0.3582228E-02)
number of electron 98.0000053 magnetization -0.0488898
augmentation part 10.2061024 magnetization 0.0059096
Broyden mixing:
rms(total) = 0.42690E-01 rms(broyden)= 0.42668E-01
rms(prec ) = 0.77411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
2.0509 2.0509 0.9960 0.8387 0.8387 0.7067 0.7067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10896.72830126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.86750192
PAW double counting = 8235.72036365 -8288.85534734
entropy T*S EENTRO = 0.02496931
eigenvalues EBANDS = -1276.56310740
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.27351954 eV
energy without entropy = -211.29848885 energy(sigma->0) = -211.28184264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1024742E-01 (-0.1000347E-01)
number of electron 98.0000052 magnetization -0.0400046
augmentation part 10.2007098 magnetization -0.0270885
Broyden mixing:
rms(total) = 0.52507E-01 rms(broyden)= 0.52137E-01
rms(prec ) = 0.73998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.3381 2.3381 1.1101 1.1101 0.9009 0.6435 0.6435 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10911.55351612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09975798
PAW double counting = 8217.70188259 -8270.72010041
entropy T*S EENTRO = 0.02460806
eigenvalues EBANDS = -1262.07630580
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.26327212 eV
energy without entropy = -211.28788019 energy(sigma->0) = -211.27147481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) : 0.5635395E-02 (-0.4620677E-02)
number of electron 98.0000053 magnetization -0.0401312
augmentation part 10.2033246 magnetization 0.0185252
Broyden mixing:
rms(total) = 0.28904E-01 rms(broyden)= 0.28621E-01
rms(prec ) = 0.43603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
2.6285 2.6285 1.2354 1.2354 0.8510 0.8510 0.6503 0.6503 0.5473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10920.07574850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22167268
PAW double counting = 8208.22365117 -8261.18074049
entropy T*S EENTRO = 0.02471287
eigenvalues EBANDS = -1253.73158604
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.25763673 eV
energy without entropy = -211.28234960 energy(sigma->0) = -211.26587435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1235060E-02 (-0.8479750E-03)
number of electron 98.0000053 magnetization -0.0504258
augmentation part 10.2040440 magnetization 0.0155460
Broyden mixing:
rms(total) = 0.16188E-01 rms(broyden)= 0.16158E-01
rms(prec ) = 0.26085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
2.7019 2.7019 1.2706 1.2706 0.9149 0.9149 0.6418 0.6418 0.5332 0.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10925.44176538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.26947241
PAW double counting = 8198.06521032 -8250.99346996
entropy T*S EENTRO = 0.02477566
eigenvalues EBANDS = -1248.44349641
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.25887179 eV
energy without entropy = -211.28364745 energy(sigma->0) = -211.26713034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.7208815E-02 (-0.9908430E-03)
number of electron 98.0000053 magnetization -0.0616136
augmentation part 10.2031667 magnetization 0.0367090
Broyden mixing:
rms(total) = 0.24954E-01 rms(broyden)= 0.24714E-01
rms(prec ) = 0.31902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.9200 2.6122 0.7382 1.2336 1.2336 0.9256 0.9256 0.6357 0.6357 0.7299
0.5693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10930.29305740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29737439
PAW double counting = 8189.53098476 -8242.42908468
entropy T*S EENTRO = 0.02651123
eigenvalues EBANDS = -1243.65921049
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.26608060 eV
energy without entropy = -211.29259184 energy(sigma->0) = -211.27491768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.3018484E-02 (-0.2159522E-03)
number of electron 98.0000053 magnetization -0.0975514
augmentation part 10.2034389 magnetization 0.0112623
Broyden mixing:
rms(total) = 0.17688E-01 rms(broyden)= 0.17652E-01
rms(prec ) = 0.24044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
3.6458 2.6312 1.6293 1.6293 0.9871 0.9871 0.6286 0.6286 1.0196 0.9585
0.7874 0.5664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10930.99112476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29522583
PAW double counting = 8191.03377408 -8243.93243517
entropy T*S EENTRO = 0.02675664
eigenvalues EBANDS = -1242.96169729
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.26909909 eV
energy without entropy = -211.29585572 energy(sigma->0) = -211.27801797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) :-0.3881408E-02 (-0.3803043E-03)
number of electron 98.0000053 magnetization -0.0958796
augmentation part 10.2035817 magnetization 0.0010598
Broyden mixing:
rms(total) = 0.18743E-01 rms(broyden)= 0.18737E-01
rms(prec ) = 0.21597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
4.6845 2.5005 2.0374 1.1893 1.1893 0.8223 0.8223 0.6371 0.6371 0.8057
0.7531 0.7531 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10933.54390423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.30366678
PAW double counting = 8195.24178698 -8248.13548801
entropy T*S EENTRO = 0.02532723
eigenvalues EBANDS = -1240.42477082
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.27298049 eV
energy without entropy = -211.29830773 energy(sigma->0) = -211.28142291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.2574812E-02 (-0.9993502E-04)
number of electron 98.0000053 magnetization -0.0958794
augmentation part 10.2034589 magnetization 0.0011567
Broyden mixing:
rms(total) = 0.12582E-01 rms(broyden)= 0.12545E-01
rms(prec ) = 0.13813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
4.9086 2.5129 2.1079 1.2575 0.8282 0.8282 0.6399 0.6399 1.0225 0.8094
0.8094 0.8371 0.5471 0.5471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10933.75036770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.30279440
PAW double counting = 8194.42286192 -8247.31591192
entropy T*S EENTRO = 0.02527579
eigenvalues EBANDS = -1240.22060937
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.27555531 eV
energy without entropy = -211.30083110 energy(sigma->0) = -211.28398057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.5725031E-02 (-0.7855000E-04)
number of electron 98.0000053 magnetization -0.1045979
augmentation part 10.2032449 magnetization -0.0003101
Broyden mixing:
rms(total) = 0.40175E-02 rms(broyden)= 0.39965E-02
rms(prec ) = 0.61270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
5.6154 2.7561 2.2636 1.4243 0.9112 0.9112 1.0060 1.0060 0.6363 0.6363
0.8852 0.8852 0.6712 0.6140 0.5704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10934.03886265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29540327
PAW double counting = 8194.01130525 -8246.90944298
entropy T*S EENTRO = 0.02586991
eigenvalues EBANDS = -1239.92595472
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.28128034 eV
energy without entropy = -211.30715025 energy(sigma->0) = -211.28990364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.6176849E-02 (-0.1005305E-03)
number of electron 98.0000053 magnetization -0.1185822
augmentation part 10.2030694 magnetization -0.0088378
Broyden mixing:
rms(total) = 0.66562E-02 rms(broyden)= 0.66530E-02
rms(prec ) = 0.81238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
5.9940 2.9698 2.2776 1.5705 0.8756 0.8756 1.0888 1.0888 0.6374 0.6374
0.9300 0.9300 0.7702 0.7702 0.6258 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10934.46849793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28604954
PAW double counting = 8195.28206346 -8248.18761192
entropy T*S EENTRO = 0.02620378
eigenvalues EBANDS = -1239.48606569
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.28745719 eV
energy without entropy = -211.31366096 energy(sigma->0) = -211.29619178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.4501375E-02 (-0.1041394E-03)
number of electron 98.0000053 magnetization -0.1223450
augmentation part 10.2033087 magnetization -0.0140629
Broyden mixing:
rms(total) = 0.48795E-02 rms(broyden)= 0.47907E-02
rms(prec ) = 0.62830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
6.4666 3.3412 2.0993 2.0491 0.8752 0.8752 1.2513 1.1480 1.1480 0.6378
0.6378 0.9120 0.9120 0.6434 0.6434 0.6711 0.5705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10934.65538517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27842537
PAW double counting = 8197.32338512 -8250.23296319
entropy T*S EENTRO = 0.02584223
eigenvalues EBANDS = -1239.29166451
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.29195856 eV
energy without entropy = -211.31780079 energy(sigma->0) = -211.30057264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.1539898E-02 (-0.2446866E-04)
number of electron 98.0000053 magnetization -0.1267596
augmentation part 10.2030650 magnetization -0.0144305
Broyden mixing:
rms(total) = 0.19542E-02 rms(broyden)= 0.19444E-02
rms(prec ) = 0.23927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
7.3401 3.8121 2.3198 2.3198 0.8838 0.8838 1.1997 1.1997 1.0662 1.0662
0.6377 0.6377 0.8634 0.8634 0.7119 0.7119 0.6067 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10934.75828713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27622385
PAW double counting = 8197.11556034 -8250.02604562
entropy T*S EENTRO = 0.02608930
eigenvalues EBANDS = -1239.18744078
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.29349846 eV
energy without entropy = -211.31958776 energy(sigma->0) = -211.30219489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1003915E-02 (-0.1035073E-04)
number of electron 98.0000053 magnetization -0.1284204
augmentation part 10.2031582 magnetization -0.0160909
Broyden mixing:
rms(total) = 0.10930E-02 rms(broyden)= 0.10907E-02
rms(prec ) = 0.15842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
7.6689 4.0989 2.3639 2.3639 1.3839 1.3839 0.8800 0.8800 1.0437 1.0437
0.6376 0.6376 0.8642 0.8642 0.8610 0.6369 0.6369 0.5725 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10934.77843237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27417228
PAW double counting = 8197.25996493 -8250.17063699
entropy T*S EENTRO = 0.02605607
eigenvalues EBANDS = -1239.16602787
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.29450237 eV
energy without entropy = -211.32055845 energy(sigma->0) = -211.30318773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.5806594E-03 (-0.7286691E-05)
number of electron 98.0000053 magnetization -0.1290397
augmentation part 10.2031416 magnetization -0.0162448
Broyden mixing:
rms(total) = 0.99490E-03 rms(broyden)= 0.98146E-03
rms(prec ) = 0.12256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
7.8004 4.3194 2.3803 2.3803 1.5229 1.5229 0.8793 0.8793 1.2880 1.0995
0.6376 0.6376 0.9054 0.9054 0.8231 0.8231 0.6326 0.6326 0.5710 0.6350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10934.78818163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27390057
PAW double counting = 8197.09177698 -8250.00196957
entropy T*S EENTRO = 0.02610744
eigenvalues EBANDS = -1239.15711840
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.29508303 eV
energy without entropy = -211.32119047 energy(sigma->0) = -211.30378551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4100708E-03 (-0.4284009E-05)
number of electron 98.0000053 magnetization -0.1285316
augmentation part 10.2031906 magnetization -0.0166895
Broyden mixing:
rms(total) = 0.99963E-03 rms(broyden)= 0.99808E-03
rms(prec ) = 0.11752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
7.9372 4.7648 2.5074 2.5074 1.7608 1.7608 1.4204 0.8800 0.8800 0.6376
0.6376 1.0349 0.9577 0.9577 0.8945 0.8945 0.6562 0.6562 0.6749 0.6115
0.5644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10934.77081969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27331898
PAW double counting = 8196.77377919 -8249.68286347
entropy T*S EENTRO = 0.02604534
eigenvalues EBANDS = -1239.17535503
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.29549310 eV
energy without entropy = -211.32153845 energy(sigma->0) = -211.30417489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1440789E-03 (-0.2395331E-05)
number of electron 98.0000053 magnetization -0.1281315
augmentation part 10.2031311 magnetization -0.0157025
Broyden mixing:
rms(total) = 0.83434E-03 rms(broyden)= 0.82701E-03
rms(prec ) = 0.10001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
7.9397 4.9583 2.5962 2.5962 1.9313 1.9313 0.8801 0.8801 1.3572 0.6376
0.6376 1.0143 1.0143 1.0259 0.8921 0.8921 0.7909 0.6705 0.6705 0.5959
0.5959 0.5514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10934.78278231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27318357
PAW double counting = 8196.50981309 -8249.41852758
entropy T*S EENTRO = 0.02611148
eigenvalues EBANDS = -1239.16383700
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.29563718 eV
energy without entropy = -211.32174866 energy(sigma->0) = -211.30434101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6991838E-04 (-0.6850790E-06)
number of electron 98.0000053 magnetization -0.1281315
augmentation part 10.2031311 magnetization -0.0157025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6877.25043127
-Hartree energ DENC = -10934.79297771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27331152
PAW double counting = 8196.54320880 -8249.45178055
entropy T*S EENTRO = 0.02610408
eigenvalues EBANDS = -1239.15397483
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.29570710 eV
energy without entropy = -211.32181118 energy(sigma->0) = -211.30440846
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.7089 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.4244 2 -58.6164 3 -58.1588 4 -58.2066 5 -58.5055
6 -58.4404 7 -58.3366 8 -58.6606 9 -58.1293 10 -58.1288
11 -72.4305 12 -72.4237 13 -71.9980 14 -41.4692 15 -40.9020
16 -40.7476 17 -41.0411 18 -41.3098 19 -41.6992 20 -41.2065
21 -41.6360 22 -41.3528 23 -41.2288 24 -40.4886 25 -40.6903
26 -41.1898 27 -41.0645 28 -40.8442 29 -41.6442 30 -41.5823
31 -42.0901 32 -41.4003 33 -41.4796 34 -41.3978 35 -41.3837
36 -41.3028 37 -41.3804 38 -43.4375 39 -42.7313 40 -41.6726
41 -78.4617
E-fermi : -3.7660 XC(G=0): -1.3060 alpha+bet : -0.6947
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2104 1.00000
2 -25.0968 1.00000
3 -24.9378 1.00000
4 -24.8696 1.00000
5 -24.8074 1.00000
6 -22.3547 1.00000
7 -22.0433 1.00000
8 -20.7789 1.00000
9 -20.3736 1.00000
10 -19.2710 1.00000
11 -17.0652 1.00000
12 -16.7464 1.00000
13 -16.6164 1.00000
14 -16.5529 1.00000
15 -15.0080 1.00000
16 -14.6502 1.00000
17 -14.2605 1.00000
18 -13.8358 1.00000
19 -11.7553 1.00000
20 -11.7140 1.00000
21 -10.9197 1.00000
22 -10.6197 1.00000
23 -10.5391 1.00000
24 -10.3976 1.00000
25 -10.3154 1.00000
26 -10.0863 1.00000
27 -9.9089 1.00000
28 -9.7914 1.00000
29 -9.5874 1.00000
30 -9.4380 1.00000
31 -9.1015 1.00000
32 -9.0573 1.00000
33 -9.0048 1.00000
34 -8.9311 1.00000
35 -8.7788 1.00000
36 -8.6246 1.00000
37 -8.4911 1.00000
38 -8.2430 1.00000
39 -8.1583 1.00000
40 -8.0812 1.00000
41 -7.9709 1.00000
42 -7.9081 1.00000
43 -7.2529 1.00000
44 -6.5375 1.00000
45 -6.0838 1.00000
46 -5.2373 1.00000
47 -4.4845 1.00000
48 -3.9408 1.00668
49 -3.8904 0.92964
50 -2.0266 -0.00000
51 -0.3762 -0.00000
52 -0.0601 -0.00000
53 0.1476 -0.00000
54 0.1974 -0.00000
55 0.3173 -0.00000
56 0.3721 -0.00000
57 0.4674 -0.00000
58 0.5644 -0.00000
59 0.6613 -0.00000
60 0.7653 -0.00000
61 0.8436 -0.00000
62 0.9600 -0.00000
63 1.0295 -0.00000
64 1.1040 -0.00000
65 1.1526 -0.00000
66 1.2224 -0.00000
67 1.2471 -0.00000
68 1.3088 -0.00000
69 1.3189 -0.00000
70 1.4069 -0.00000
71 1.4667 -0.00000
72 1.5058 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2122 1.00000
2 -25.0976 1.00000
3 -24.9374 1.00000
4 -24.8694 1.00000
5 -24.8079 1.00000
6 -22.3625 1.00000
7 -22.0663 1.00000
8 -20.8161 1.00000
9 -20.3808 1.00000
10 -19.2710 1.00000
11 -17.0696 1.00000
12 -16.7466 1.00000
13 -16.6169 1.00000
14 -16.5563 1.00000
15 -15.0129 1.00000
16 -14.6615 1.00000
17 -14.2802 1.00000
18 -13.8397 1.00000
19 -11.7623 1.00000
20 -11.7191 1.00000
21 -10.9218 1.00000
22 -10.6230 1.00000
23 -10.5469 1.00000
24 -10.4067 1.00000
25 -10.3273 1.00000
26 -10.1068 1.00000
27 -9.9190 1.00000
28 -9.7940 1.00000
29 -9.5894 1.00000
30 -9.4482 1.00000
31 -9.1032 1.00000
32 -9.0584 1.00000
33 -9.0086 1.00000
34 -8.9349 1.00000
35 -8.7845 1.00000
36 -8.6331 1.00000
37 -8.4976 1.00000
38 -8.2466 1.00000
39 -8.1624 1.00000
40 -8.0852 1.00000
41 -7.9717 1.00000
42 -7.9090 1.00000
43 -7.2602 1.00000
44 -6.5513 1.00000
45 -6.0891 1.00000
46 -5.2407 1.00000
47 -4.4975 1.00000
48 -4.0356 1.03349
49 -3.9777 1.03019
50 -2.0333 -0.00000
51 -0.3835 -0.00000
52 -0.0714 -0.00000
53 0.1430 -0.00000
54 0.1940 -0.00000
55 0.3043 -0.00000
56 0.3652 -0.00000
57 0.4625 -0.00000
58 0.5575 -0.00000
59 0.6784 -0.00000
60 0.7867 -0.00000
61 0.8326 -0.00000
62 0.9545 -0.00000
63 1.0278 -0.00000
64 1.0925 -0.00000
65 1.1493 -0.00000
66 1.2332 -0.00000
67 1.2620 -0.00000
68 1.3263 -0.00000
69 1.3375 -0.00000
70 1.4117 -0.00000
71 1.4681 -0.00000
72 1.5237 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.597 -0.047 0.034 -0.031 0.002 7.334 0.022 -0.016
-0.047 -24.593 -0.026 -0.026 0.035 0.022 7.333 0.012
0.034 -0.026 -24.583 -0.024 -0.000 -0.016 0.012 7.328
-0.031 -0.026 -0.024 -24.594 -0.045 0.015 0.012 0.012
0.002 0.035 -0.000 -0.045 -24.587 -0.001 -0.017 0.001
7.334 0.022 -0.016 0.015 -0.001 2.521 -0.009 0.008
0.022 7.333 0.012 0.012 -0.017 -0.009 2.525 -0.005
-0.016 0.012 7.328 0.012 0.001 0.008 -0.005 2.526
0.015 0.012 0.012 7.332 0.021 -0.006 -0.007 -0.005
-0.001 -0.017 0.001 0.021 7.330 -0.000 0.008 0.002
-0.003 -0.002 0.001 -0.002 -0.002 -0.001 0.004 0.004
0.008 0.007 -0.001 0.009 0.002 -0.001 -0.007 -0.005
0.004 0.015 -0.001 -0.000 -0.002 -0.007 -0.006 0.004
-0.000 0.002 0.016 0.004 -0.000 0.000 -0.004 -0.007
0.003 -0.000 -0.002 0.015 0.004 -0.009 0.000 0.004
0.007 0.024 -0.001 -0.000 -0.001 -0.011 -0.010 0.007
-0.000 0.004 0.025 0.006 -0.000 0.001 -0.007 -0.011
0.005 -0.000 -0.004 0.023 0.006 -0.015 0.001 0.007
pseudopotential strength for first ion, spin component: 2
-24.597 -0.047 0.034 -0.031 0.002 7.334 0.022 -0.016
-0.047 -24.594 -0.026 -0.027 0.035 0.022 7.333 0.012
0.034 -0.026 -24.583 -0.024 -0.000 -0.016 0.012 7.328
-0.031 -0.027 -0.024 -24.594 -0.045 0.015 0.013 0.011
0.002 0.035 -0.000 -0.045 -24.587 -0.001 -0.017 0.001
7.334 0.022 -0.016 0.015 -0.001 2.521 -0.009 0.008
0.022 7.333 0.012 0.013 -0.017 -0.009 2.525 -0.005
-0.016 0.012 7.328 0.011 0.001 0.008 -0.005 2.526
0.015 0.013 0.011 7.332 0.021 -0.006 -0.007 -0.005
-0.001 -0.017 0.001 0.021 7.330 -0.000 0.008 0.002
-0.003 -0.002 0.001 -0.002 -0.002 -0.001 0.004 0.004
0.008 0.007 -0.001 0.009 0.002 -0.001 -0.007 -0.005
0.004 0.015 -0.001 -0.000 -0.002 -0.007 -0.006 0.004
-0.000 0.002 0.016 0.004 -0.000 0.000 -0.004 -0.007
0.003 -0.000 -0.002 0.015 0.004 -0.009 0.000 0.004
0.007 0.024 -0.001 -0.000 -0.001 -0.011 -0.010 0.007
-0.000 0.004 0.025 0.006 -0.000 0.001 -0.007 -0.011
0.005 -0.000 -0.004 0.023 0.006 -0.015 0.001 0.007
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 0.001 0.000 -0.000 0.013 0.000 0.005 0.001 -0.000 -0.008 -0.005 -0.021 -0.022 0.094 0.009
0.000 2.006 -0.000 -0.001 0.001 0.000 0.019 -0.004 -0.002 0.008 -0.005 -0.008 -0.006 0.034 -0.023 0.008
0.001 -0.000 2.009 -0.000 0.002 0.005 -0.004 0.039 -0.001 0.006 0.008 0.004 0.073 -0.302 0.041 -0.039
0.000 -0.001 -0.000 2.003 0.000 0.001 -0.002 -0.001 0.012 -0.001 -0.003 -0.006 -0.022 -0.017 -0.042 0.013
-0.000 0.001 0.002 0.000 2.005 -0.000 0.007 0.006 -0.001 0.025 -0.008 -0.004 0.186 -0.016 -0.066 -0.109
0.013 0.000 0.005 0.001 -0.000 0.056 -0.011 0.016 0.009 -0.003 -0.053 -0.001 0.005 -0.052 0.221 0.002
0.000 0.019 -0.004 -0.002 0.007 -0.011 0.072 -0.037 -0.001 0.041 -0.052 -0.010 0.180 0.037 -0.076 -0.062
0.005 -0.004 0.039 -0.001 0.006 0.016 -0.037 0.174 -0.003 0.012 0.014 0.008 0.212 -0.683 0.049 -0.069
0.001 -0.002 -0.001 0.012 -0.001 0.009 -0.001 -0.003 0.054 -0.006 -0.040 0.002 -0.079 -0.007 0.034 0.018
-0.000 0.008 0.006 -0.001 0.025 -0.003 0.041 0.012 -0.006 0.122 -0.030 -0.010 0.570 -0.012 -0.088 -0.175
-0.008 -0.005 0.008 -0.003 -0.008 -0.053 -0.052 0.014 -0.040 -0.030 1.763 0.098 -0.199 -0.331 -0.230 0.118
-0.005 -0.008 0.004 -0.006 -0.004 -0.001 -0.010 0.008 0.002 -0.010 0.098 0.013 -0.067 -0.068 -0.007 0.024
-0.021 -0.006 0.073 -0.022 0.186 0.005 0.180 0.212 -0.079 0.570 -0.199 -0.067 4.265 -0.758 -0.522 -1.354
-0.022 0.034 -0.302 -0.017 -0.016 -0.052 0.037 -0.683 -0.007 -0.012 -0.331 -0.068 -0.758 4.381 -0.416 0.308
0.094 -0.023 0.041 -0.042 -0.066 0.221 -0.076 0.049 0.034 -0.088 -0.230 -0.007 -0.522 -0.416 3.152 0.158
0.009 0.008 -0.039 0.013 -0.109 0.002 -0.062 -0.069 0.018 -0.175 0.118 0.024 -1.354 0.308 0.158 0.459
0.013 -0.018 0.179 0.010 0.010 0.015 -0.010 0.212 0.000 0.017 0.180 0.027 0.309 -1.393 0.114 -0.119
-0.059 0.014 -0.019 0.030 0.034 -0.061 0.018 -0.012 -0.017 0.022 0.078 0.003 0.159 0.119 -0.910 -0.050
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.001 -0.001 0.001 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.001 0.000 0.000 -0.000 -0.001 0.001 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.001 0.001 -0.001 -0.000 0.000 0.000 0.001 -0.002 0.001 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 0.001 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.001 -0.001 0.001 -0.000 0.000 -0.000 -0.000 0.002 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 0.001 -0.002 -0.000 0.000 0.000 0.002 -0.002 0.003 -0.001
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.003 0.002 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.001 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.002 -0.001 0.000
-0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.001 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 1632.34186 1513.98576 3730.91658 -349.31279 -656.95515 23.33797
Hartree 3035.16302 2830.26478 5069.34309 -297.33510 -538.69193 41.37565
E(xc) -383.89338 -383.74076 -384.24346 -0.09763 -0.25873 -0.12668
Local -5725.91329 -5393.87374 -9870.80619 645.20072 1189.74079 -62.85189
n-local -110.34059 -104.99295 -113.81613 -2.44464 -2.08749 -2.20158
augment 191.99486 191.15499 191.14489 0.69345 0.40974 0.49447
Kinetic 1338.19309 1335.95033 1371.15467 2.30776 -0.27063 2.07667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3052212 0.8976067 5.8426675 -0.9882356 -8.1133954 2.1046153
in kB -4.8920865 0.4261111 2.7736265 -0.4691344 -3.8515847 0.9991013
external PRESSURE = -0.5641163 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
-----------------------------------------------------------------------------------------------
-.698E+01 -.216E+03 -.143E+03 0.541E+01 0.218E+03 0.137E+03 0.298E+01 -.525E-01 0.545E+01 0.156E-02 0.910E-02 -.336E-01
0.134E+03 -.144E+03 -.318E+02 -.134E+03 0.144E+03 0.317E+02 0.288E+00 0.812E+00 0.336E+00 0.129E-02 0.429E-03 -.375E-02
-.119E+02 -.233E+03 0.202E+03 0.130E+02 0.237E+03 -.205E+03 -.120E+01 -.333E+01 0.200E+01 -.495E-03 -.893E-02 0.449E-02
-.796E+02 0.104E+03 0.214E+03 0.798E+02 -.103E+03 -.214E+03 -.108E+01 0.228E+01 0.118E+01 -.430E-02 0.661E-02 0.540E-02
-.520E+02 -.173E+03 -.119E+03 0.512E+02 0.176E+03 0.119E+03 0.785E+00 -.376E+01 -.451E+00 -.665E-05 0.106E-01 -.314E-03
0.947E+02 0.139E+03 -.142E+03 -.991E+02 -.141E+03 0.142E+03 0.333E+01 0.175E+01 -.206E+00 -.736E-02 -.606E-02 0.954E-03
-.181E+03 0.215E+03 -.123E+02 0.184E+03 -.217E+03 0.128E+02 -.298E+01 0.185E+01 -.388E+00 0.338E-03 -.146E-03 -.400E-02
0.137E+03 0.203E+03 0.467E+02 -.136E+03 -.203E+03 -.469E+02 0.226E+01 0.175E+01 0.999E+00 -.872E-03 0.578E-03 -.268E-02
0.166E+03 -.394E+02 -.182E+03 -.166E+03 0.392E+02 0.182E+03 0.408E+00 0.181E+00 -.343E+00 -.783E-03 0.110E-02 -.237E-02
0.231E+03 -.468E+02 0.995E+02 -.232E+03 0.467E+02 -.100E+03 0.400E+00 0.341E-02 0.537E+00 0.242E-02 0.281E-04 -.182E-02
0.202E+02 0.230E+03 -.783E+02 -.256E+02 -.225E+03 0.895E+02 0.339E+01 -.888E+01 -.122E+02 -.117E-02 0.238E-02 -.666E-02
-.150E+03 0.762E+02 -.125E+03 0.152E+03 -.789E+02 0.114E+03 -.287E+00 0.280E+01 0.111E+02 0.105E-02 0.336E-03 0.138E-02
0.318E+02 -.153E+02 0.274E+03 -.421E+02 0.652E+01 -.269E+03 0.117E+02 0.466E+01 -.805E+01 -.153E-02 0.127E-02 -.108E-02
0.288E+02 -.898E+02 0.110E+01 -.319E+02 0.945E+02 0.271E+01 0.275E+01 -.356E+01 -.373E+01 0.586E-03 -.179E-02 -.458E-03
0.353E+02 -.256E+02 0.873E+02 -.383E+02 0.256E+02 -.925E+02 0.284E+01 0.797E+00 0.469E+01 0.555E-03 -.736E-03 0.201E-02
-.635E+02 -.592E+02 0.446E+02 0.685E+02 0.612E+02 -.455E+02 -.494E+01 -.190E+01 0.105E+01 -.120E-02 -.116E-02 0.834E-03
-.722E+02 -.147E+02 0.611E+02 0.771E+02 0.178E+02 -.633E+02 -.447E+01 -.284E+01 0.205E+01 -.126E-02 0.396E-03 0.125E-02
0.160E+02 0.425E+02 0.813E+02 -.194E+02 -.448E+02 -.861E+02 0.221E+01 0.255E+01 0.458E+01 -.114E-03 0.975E-03 0.147E-02
-.484E+02 0.694E+02 0.195E+02 0.516E+02 -.757E+02 -.146E+02 -.265E+01 0.493E+01 -.329E+01 -.724E-03 0.136E-02 0.270E-04
-.128E+02 -.493E+02 0.131E+02 0.120E+02 0.517E+02 -.182E+02 0.502E+00 -.156E+01 0.505E+01 -.154E-03 0.179E-02 -.150E-02
-.705E+02 -.401E+02 -.441E+02 0.761E+02 0.426E+02 0.463E+02 -.523E+01 -.140E+01 -.219E+01 0.126E-02 0.167E-02 0.250E-03
0.355E+02 -.466E+02 -.613E+02 -.395E+02 0.486E+02 0.645E+02 0.393E+01 -.191E+01 -.329E+01 -.856E-03 0.162E-02 0.410E-03
-.125E+02 0.771E+02 -.438E+02 0.138E+02 -.819E+02 0.456E+02 -.178E+01 0.485E+01 -.174E+01 -.335E-03 -.192E-02 0.352E-03
0.379E+02 0.401E+02 0.751E+01 -.402E+02 -.410E+02 -.117E+02 0.210E+01 0.862E+00 0.467E+01 -.148E-02 -.895E-03 -.122E-02
0.541E+02 -.158E+00 -.603E+02 -.561E+02 0.125E+01 0.623E+02 0.335E+01 -.153E+01 -.266E+01 -.162E-02 -.120E-03 0.547E-03
-.909E+02 0.818E+01 0.133E+02 0.961E+02 -.432E+01 -.148E+02 -.451E+01 -.354E+01 0.147E+01 0.109E-03 0.304E-03 -.101E-02
-.324E+02 0.845E+02 0.377E+02 0.324E+02 -.880E+02 -.407E+02 -.394E+00 0.411E+01 0.311E+01 0.413E-05 -.779E-04 -.637E-03
-.401E+02 0.615E+02 -.544E+02 0.410E+02 -.634E+02 0.594E+02 -.996E+00 0.193E+01 -.495E+01 0.205E-03 -.604E-03 -.886E-03
0.122E+02 0.936E+02 -.234E+02 -.106E+02 -.994E+02 0.268E+02 -.137E+01 0.508E+01 -.286E+01 -.212E-03 -.192E-03 -.462E-03
0.268E+02 0.567E+02 0.705E+02 -.265E+02 -.577E+02 -.767E+02 0.359E+00 0.154E+01 0.547E+01 -.555E-04 0.312E-03 -.445E-03
0.867E+02 0.312E+02 -.942E+01 -.944E+02 -.289E+02 0.118E+02 0.608E+01 -.115E+01 -.153E+01 -.261E-03 0.128E-03 -.504E-03
0.766E+02 -.408E+02 -.427E+02 -.811E+02 0.435E+02 0.443E+02 0.449E+01 -.282E+01 -.127E+01 -.151E-03 0.259E-03 -.266E-03
-.556E+01 -.302E+02 -.738E+02 0.944E+01 0.312E+02 0.779E+02 -.398E+01 -.103E+01 -.374E+01 -.396E-03 0.511E-03 -.546E-03
0.542E+02 0.566E+02 -.357E+02 -.554E+02 -.619E+02 0.360E+02 0.107E+01 0.536E+01 -.228E+00 -.325E-03 -.118E-04 -.559E-03
0.667E+02 0.543E+02 0.202E+02 -.684E+02 -.595E+02 -.204E+02 0.155E+01 0.525E+01 0.157E+00 0.471E-03 0.697E-04 -.400E-03
0.343E+02 -.305E+02 0.743E+02 -.327E+02 0.319E+02 -.795E+02 -.163E+01 -.150E+01 0.515E+01 0.968E-03 -.189E-03 -.220E-03
0.831E+02 -.444E+02 0.387E+00 -.871E+02 0.471E+02 0.858E+00 0.424E+01 -.291E+01 -.121E+01 0.430E-03 -.179E-04 -.251E-03
-.488E+02 -.278E+02 -.994E+02 0.489E+02 0.275E+02 0.111E+03 0.795E+00 0.495E+00 -.914E+01 -.980E-04 0.432E-03 -.176E-02
-.978E+02 0.337E+02 -.365E+02 0.103E+03 -.361E+02 0.380E+02 -.671E+01 0.178E+01 -.121E+01 0.357E-02 -.994E-03 0.547E-03
0.123E+02 -.103E+03 -.993E+01 -.110E+02 0.109E+03 0.100E+02 -.128E+01 -.544E+01 0.206E-01 0.253E-03 -.671E-04 -.692E-03
-.399E+03 -.204E+03 0.280E+02 0.413E+03 0.210E+03 -.682E+02 -.161E+02 -.692E+01 0.386E+02 -.411E-02 0.505E-03 -.712E-02
-----------------------------------------------------------------------------------------------
-.203E+00 0.435E+00 -.329E+02 -.171E-12 0.568E-13 -.142E-13 0.220E+00 -.450E+00 0.330E+02 -.148E-01 0.189E-01 -.553E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.27317 9.38353 6.59636 1.406041 1.301069 0.147830
5.32549 10.27256 7.06559 -0.050126 0.394337 0.228346
7.40862 10.89248 4.06510 -0.122901 -0.053430 -0.722523
8.16491 8.51921 3.77821 -0.891340 3.338119 0.686470
8.57807 9.63458 10.64680 0.054767 -0.268408 -0.365342
7.53105 7.39860 10.79040 -1.050719 -0.738884 -0.196062
8.62063 6.67477 7.09079 -0.264223 0.037076 0.108847
6.16932 6.44778 6.52168 2.995450 1.121171 0.801119
4.87940 9.85355 8.44497 0.093700 0.008907 0.188462
4.21999 10.05412 6.04030 0.235537 -0.081580 -0.211099
7.37906 7.48449 7.05202 -2.077764 -4.544854 -0.981821
8.66805 8.21883 10.60793 1.184494 0.026708 0.463799
7.35194 9.63405 4.68499 1.445254 -4.133623 -3.837852
6.90061 11.55034 4.74885 -0.398833 1.119742 0.073647
6.85198 10.77051 3.12827 -0.145269 0.769195 -0.475836
8.42229 11.28002 3.84446 0.066160 0.042076 0.090705
9.01819 9.06628 3.37847 0.373699 0.289444 -0.098159
7.70395 8.05234 2.91287 -1.174210 0.264076 -0.248798
8.57111 7.73297 4.32822 0.516490 -1.388262 1.654410
8.45908 9.99055 9.60929 -0.214561 0.844447 -0.044019
9.54578 9.91323 11.04152 0.345467 1.082767 0.038523
7.77873 10.01560 11.30471 -0.068850 0.076523 -0.049954
7.89060 6.41777 11.15329 -0.427169 0.066824 0.138041
7.04817 7.20730 9.79106 -0.136422 0.016468 0.510514
6.69035 7.81398 11.49034 1.374385 -0.439578 -0.679124
9.44422 7.32131 6.82336 0.705233 0.318861 -0.046272
8.67339 5.79141 6.40024 -0.397313 0.599207 0.094045
8.81834 6.27105 8.10346 -0.111852 0.076190 -0.003382
6.41553 5.53772 7.03365 0.199225 -0.722412 0.552874
6.12633 6.17904 5.46799 0.671277 0.495680 -0.692376
5.18003 6.67219 6.78237 -1.561016 1.146782 0.845478
3.97141 10.42066 8.70171 -0.086498 -0.110501 0.245271
5.66711 10.06090 9.17770 -0.098506 0.012446 0.315028
4.66043 8.77431 8.47945 -0.076376 0.066619 0.098615
3.91286 8.99773 6.01723 -0.087243 0.027820 -0.106470
4.53625 10.35461 5.03495 -0.053740 -0.079598 -0.142867
3.33442 10.66875 6.31143 0.191083 -0.164663 0.034079
9.33025 10.12371 7.58895 0.877149 0.237098 2.825928
9.63420 7.93764 10.81493 -1.061108 -0.672528 0.214729
5.58094 11.33638 7.06495 0.006259 0.312395 0.117858
9.41743 10.17709 6.66059 -2.185629 -0.693728 -1.572659
-----------------------------------------------------------------------------------
total drift: 0.002176 0.004103 0.021510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -211.2957071023 eV
energy without entropy= -211.3218111814 energy(sigma->0) = -211.30440846
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.5 %
volume of typ 3: 0.2 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.939 1.079 10.078 12.096
2 0.667 1.435 0.027 2.129
3 0.676 1.510 0.041 2.226
4 0.672 1.459 0.027 2.158
5 0.673 1.501 0.039 2.213
6 0.663 1.460 0.037 2.160
7 0.667 1.467 0.033 2.167
8 0.673 1.453 0.027 2.153
9 0.673 1.507 0.027 2.208
10 0.672 1.496 0.026 2.194
11 0.964 2.074 0.014 3.053
12 0.937 2.271 0.028 3.237
13 0.968 2.133 0.019 3.119
14 0.172 0.002 0.000 0.175
15 0.168 0.002 0.000 0.171
16 0.165 0.002 0.000 0.167
17 0.168 0.002 0.000 0.170
18 0.168 0.002 0.000 0.170
19 0.178 0.003 0.000 0.181
20 0.168 0.002 0.000 0.170
21 0.171 0.002 0.000 0.173
22 0.165 0.002 0.000 0.167
23 0.165 0.002 0.000 0.167
24 0.162 0.002 0.000 0.164
25 0.153 0.002 0.000 0.155
26 0.169 0.002 0.000 0.172
27 0.162 0.002 0.000 0.164
28 0.165 0.002 0.000 0.167
29 0.172 0.002 0.000 0.174
30 0.167 0.002 0.000 0.170
31 0.176 0.003 0.000 0.179
32 0.165 0.002 0.000 0.167
33 0.166 0.002 0.000 0.169
34 0.165 0.002 0.000 0.167
35 0.165 0.002 0.000 0.167
36 0.165 0.002 0.000 0.167
37 0.162 0.002 0.000 0.164
38 0.173 0.007 0.001 0.181
39 0.161 0.004 0.000 0.165
40 0.168 0.002 0.000 0.170
41 1.280 2.815 0.011 4.106
--------------------------------------------------
tot 15.63 23.72 10.44 49.79
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 -0.001 0.001
2 0.000 0.000 0.000 0.000
3 0.000 0.000 -0.001 -0.000
4 0.000 0.001 -0.000 0.001
5 0.000 0.000 -0.000 0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 0.000 0.000 -0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 -0.000 0.000 -0.000
11 -0.000 -0.002 0.000 -0.002
12 -0.001 -0.018 0.000 -0.018
13 -0.001 -0.037 0.000 -0.039
14 -0.000 0.000 -0.000 -0.000
15 -0.001 -0.000 -0.000 -0.001
16 -0.001 0.000 -0.000 -0.001
17 -0.000 0.000 0.000 -0.000
18 -0.000 0.000 0.000 -0.000
19 -0.000 0.000 0.000 -0.000
20 -0.001 0.000 -0.000 -0.001
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.001 -0.000 -0.000 -0.001
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 -0.000 -0.000 -0.000
29 -0.000 0.000 0.000 -0.000
30 -0.000 0.000 0.000 -0.000
31 -0.000 0.000 0.000 -0.000
32 0.000 -0.000 0.000 0.000
33 0.000 0.000 0.000 0.000
34 -0.000 0.000 0.000 -0.000
35 0.000 0.000 0.000 0.000
36 -0.000 -0.000 -0.000 -0.000
37 0.000 -0.000 -0.000 0.000
38 0.000 -0.000 -0.000 -0.000
39 0.000 -0.000 -0.000 0.000
40 -0.000 0.000 0.000 -0.000
41 -0.000 -0.004 -0.000 -0.004
--------------------------------------------------
tot -0.01 -0.06 -0.00 -0.07
total amount of memory used by VASP MPI-rank0 319265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5287. kBytes
fftplans : 48860. kBytes
grid : 186455. kBytes
one-center: 1275. kBytes
wavefun : 47388. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 392.938
User time (sec): 358.001
System time (sec): 34.937
Elapsed time (sec): 393.756
Maximum memory used (kb): 962544.
Average memory used (kb): N/A
Minor page faults: 310884
Major page faults: 0
Voluntary context switches: 8864