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 22:47:20
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 0.477 0.618 0.458- 11 1.94 13 1.94 2 2.14
2 0.348 0.674 0.479- 40 1.09 9 1.50 10 1.52 1 2.14
3 0.501 0.733 0.297- 14 1.08 15 1.10 16 1.10 13 1.44
4 0.543 0.577 0.270- 17 1.05 19 1.08 18 1.11 13 1.53
5 0.573 0.658 0.691- 21 1.08 20 1.09 22 1.10 12 1.48
6 0.507 0.505 0.709- 23 1.09 24 1.12 25 1.22 12 1.51
7 0.573 0.434 0.475- 26 1.07 28 1.08 27 1.11 11 1.57
8 0.405 0.428 0.430- 31 1.05 29 1.05 30 1.07 11 1.67
9 0.312 0.639 0.565- 33 1.10 32 1.10 34 1.10 2 1.50
10 0.281 0.664 0.404- 36 1.10 35 1.10 37 1.11 2 1.52
11 0.485 0.491 0.475- 7 1.57 8 1.67 1 1.94
12 0.582 0.561 0.673- 39 1.01 5 1.48 6 1.51
13 0.502 0.645 0.334- 3 1.44 4 1.53 1 1.94
14 0.473 0.775 0.348- 3 1.08
15 0.457 0.728 0.239- 3 1.10
16 0.567 0.759 0.277- 3 1.10
17 0.567 0.617 0.218- 4 1.05
18 0.517 0.521 0.228- 4 1.11
19 0.606 0.546 0.287- 4 1.08
20 0.572 0.684 0.623- 5 1.09
21 0.636 0.669 0.724- 5 1.08
22 0.517 0.682 0.732- 5 1.10
23 0.540 0.450 0.745- 6 1.09
24 0.470 0.475 0.651- 6 1.12
25 0.449 0.537 0.757- 6 1.22
26 0.623 0.469 0.438- 7 1.07
27 0.566 0.367 0.445- 7 1.11
28 0.594 0.426 0.543- 7 1.08
29 0.440 0.367 0.426- 8 1.05
30 0.385 0.433 0.361- 8 1.07
31 0.349 0.408 0.466- 8 1.05
32 0.249 0.675 0.579- 9 1.10
33 0.360 0.650 0.619- 9 1.10
34 0.298 0.567 0.560- 9 1.10
35 0.262 0.594 0.395- 10 1.10
36 0.307 0.690 0.341- 10 1.10
37 0.220 0.703 0.420- 10 1.11
38 0.625 0.669 0.493- 41 0.94
39 0.648 0.551 0.670- 12 1.01
40 0.364 0.745 0.485- 2 1.09
41 0.662 0.676 0.443- 38 0.94
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)
0.477150180 0.618442100 0.458239370
0.347786890 0.674362290 0.478733520
0.501232250 0.733455050 0.296917640
0.542909660 0.576673360 0.269618640
0.572873120 0.657840480 0.690764300
0.506777100 0.504675830 0.709479020
0.573194000 0.434390160 0.474905630
0.405235300 0.427659060 0.429608620
0.311604610 0.638799390 0.565214350
0.280582160 0.664218420 0.403592160
0.485262920 0.490667790 0.474755850
0.581743510 0.560953600 0.673217950
0.501802550 0.644927850 0.333788070
0.473017480 0.775137300 0.348341840
0.457159990 0.727847160 0.238710250
0.567351900 0.758615740 0.276977370
0.567331930 0.616743780 0.217684690
0.516775640 0.521344520 0.227510860
0.605650990 0.545917250 0.287364420
0.572123430 0.683878340 0.623054620
0.635511850 0.668911120 0.724090370
0.517284490 0.682029500 0.732279330
0.539635280 0.450247810 0.745261110
0.470208640 0.475234800 0.651444800
0.448686790 0.537379210 0.756502450
0.623375850 0.468756250 0.437638030
0.565806060 0.366944510 0.445326400
0.593629920 0.426067570 0.543258960
0.440071090 0.367082750 0.425556290
0.384515290 0.432789780 0.361346240
0.348825020 0.408364150 0.465733740
0.249402700 0.674797090 0.579443700
0.360193110 0.649564360 0.618691680
0.298491690 0.566651160 0.560472410
0.261853050 0.593804960 0.394995910
0.306643000 0.690351380 0.340534660
0.219659100 0.703064890 0.420445820
0.624716970 0.669431830 0.492711440
0.648071520 0.551496670 0.669776600
0.364106330 0.745022620 0.485179570
0.661993130 0.675721730 0.442795480
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)
0.47715018 0.61844210 0.45823937
0.34778689 0.67436229 0.47873352
0.50123225 0.73345505 0.29691764
0.54290966 0.57667336 0.26961864
0.57287312 0.65784048 0.69076430
0.50677710 0.50467583 0.70947902
0.57319400 0.43439016 0.47490563
0.40523530 0.42765906 0.42960862
0.31160461 0.63879939 0.56521435
0.28058216 0.66421842 0.40359216
0.48526292 0.49066779 0.47475585
0.58174351 0.56095360 0.67321795
0.50180255 0.64492785 0.33378807
0.47301748 0.77513730 0.34834184
0.45715999 0.72784716 0.23871025
0.56735190 0.75861574 0.27697737
0.56733193 0.61674378 0.21768469
0.51677564 0.52134452 0.22751086
0.60565099 0.54591725 0.28736442
0.57212343 0.68387834 0.62305462
0.63551185 0.66891112 0.72409037
0.51728449 0.68202950 0.73227933
0.53963528 0.45024781 0.74526111
0.47020864 0.47523480 0.65144480
0.44868679 0.53737921 0.75650245
0.62337585 0.46875625 0.43763803
0.56580606 0.36694451 0.44532640
0.59362992 0.42606757 0.54325896
0.44007109 0.36708275 0.42555629
0.38451529 0.43278978 0.36134624
0.34882502 0.40836415 0.46573374
0.24940270 0.67479709 0.57944370
0.36019311 0.64956436 0.61869168
0.29849169 0.56665116 0.56047241
0.26185305 0.59380496 0.39499591
0.30664300 0.69035138 0.34053466
0.21965910 0.70306489 0.42044582
0.62471697 0.66943183 0.49271144
0.64807152 0.55149667 0.66977660
0.36410633 0.74502262 0.48517957
0.66199313 0.67572173 0.44279548
position of ions in cartesian coordinates (Angst):
7.15725270 9.27663150 6.87359055
5.21680335 10.11543435 7.18100280
7.51848375 11.00182575 4.45376460
8.14364490 8.65010040 4.04427960
8.59309680 9.86760720 10.36146450
7.60165650 7.57013745 10.64218530
8.59791000 6.51585240 7.12358445
6.07852950 6.41488590 6.44412930
4.67406915 9.58199085 8.47821525
4.20873240 9.96327630 6.05388240
7.27894380 7.36001685 7.12133775
8.72615265 8.41430400 10.09826925
7.52703825 9.67391775 5.00682105
7.09526220 11.62705950 5.22512760
6.85739985 10.91770740 3.58065375
8.51027850 11.37923610 4.15466055
8.50997895 9.25115670 3.26527035
7.75163460 7.82016780 3.41266290
9.08476485 8.18875875 4.31046630
8.58185145 10.25817510 9.34581930
9.53267775 10.03366680 10.86135555
7.75926735 10.23044250 10.98418995
8.09452920 6.75371715 11.17891665
7.05312960 7.12852200 9.77167200
6.73030185 8.06068815 11.34753675
9.35063775 7.03134375 6.56457045
8.48709090 5.50416765 6.67989600
8.90444880 6.39101355 8.14888440
6.60106635 5.50624125 6.38334435
5.76772935 6.49184670 5.42019360
5.23237530 6.12546225 6.98600610
3.74104050 10.12195635 8.69165550
5.40289665 9.74346540 9.28037520
4.47737535 8.49976740 8.40708615
3.92779575 8.90707440 5.92493865
4.59964500 10.35527070 5.10801990
3.29488650 10.54597335 6.30668730
9.37075455 10.04147745 7.39067160
9.72107280 8.27245005 10.04664900
5.46159495 11.17533930 7.27769355
9.92989695 10.13582595 6.64193220
--------------------------------------------------------------------------------------------------------
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 319262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5284. 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 2764
Maximum index for augmentation-charges 2203 (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 : 396
total energy-change (2. order) : 0.5624823E+03 (-0.2820019E+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 = 6947.17125774
-Hartree energ DENC = -10584.44729747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.79538545
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.00287704
eigenvalues EBANDS = -869.08292090
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 562.48226108 eV
energy without entropy = 562.47938405 energy(sigma->0) = 562.48130207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.5794966E+03 (-0.5510892E+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 = 6947.17125774
-Hartree energ DENC = -10584.44729747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.79538545
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.02065152
eigenvalues EBANDS = -1448.59729907
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.01434259 eV
energy without entropy = -17.03499412 energy(sigma->0) = -17.02122644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.2006578E+03 (-0.1985939E+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 = 6947.17125774
-Hartree energ DENC = -10584.44729747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.79538545
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01548179
eigenvalues EBANDS = -1649.24996664
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.67217989 eV
energy without entropy = -217.68766169 energy(sigma->0) = -217.67734049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.1646732E+02 (-0.1642090E+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 = 6947.17125774
-Hartree energ DENC = -10584.44729747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.79538545
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.03755974
eigenvalues EBANDS = -1665.73936533
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.13950064 eV
energy without entropy = -234.17706038 energy(sigma->0) = -234.15202055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.5408374E+00 (-0.5401456E+00)
number of electron 97.9999930 magnetization -0.0495253
augmentation part 10.9641230 magnetization -0.0060394
Broyden mixing:
rms(total) = 0.26584E+01 rms(broyden)= 0.26558E+01
rms(prec ) = 0.31483E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10584.44729747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.79538545
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.03801808
eigenvalues EBANDS = -1666.28066101
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.68033799 eV
energy without entropy = -234.71835607 energy(sigma->0) = -234.69301068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) : 0.2248883E+02 (-0.5453814E+01)
number of electron 97.9999959 magnetization -0.0380559
augmentation part 10.1461102 magnetization -0.0390035
Broyden mixing:
rms(total) = 0.15414E+01 rms(broyden)= 0.15388E+01
rms(prec ) = 0.17492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10767.03336799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.47933330
PAW double counting = 5094.90361413 -5142.48169214
entropy T*S EENTRO = 0.05826425
eigenvalues EBANDS = -1472.29888337
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.19150377 eV
energy without entropy = -212.24976803 energy(sigma->0) = -212.21092519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1019746E+01 (-0.4978878E+01)
number of electron 97.9999931 magnetization -0.0268045
augmentation part 10.2572105 magnetization -0.0368341
Broyden mixing:
rms(total) = 0.10982E+01 rms(broyden)= 0.10949E+01
rms(prec ) = 0.12792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
1.4113 0.5571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10833.38656026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67989797
PAW double counting = 6221.56089983 -6272.00466362
entropy T*S EENTRO = 0.01397953
eigenvalues EBANDS = -1405.21653892
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.17175741 eV
energy without entropy = -211.18573694 energy(sigma->0) = -211.17641725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) : 0.2419065E+01 (-0.8088759E+00)
number of electron 97.9999939 magnetization -0.0089916
augmentation part 10.2558768 magnetization -0.0396284
Broyden mixing:
rms(total) = 0.58762E+00 rms(broyden)= 0.58706E+00
rms(prec ) = 0.68523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
1.8745 0.7228 0.6956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10879.51550384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57543652
PAW double counting = 7052.57611229 -7105.06967694
entropy T*S EENTRO = 0.01239439
eigenvalues EBANDS = -1357.51268285
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.75269238 eV
energy without entropy = -208.76508677 energy(sigma->0) = -208.75682384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.7272655E+00 (-0.2304590E+00)
number of electron 97.9999949 magnetization -0.0011132
augmentation part 10.1187264 magnetization -0.0026945
Broyden mixing:
rms(total) = 0.33137E+00 rms(broyden)= 0.32994E+00
rms(prec ) = 0.38537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
2.2215 1.4363 0.6172 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10918.07608742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90264983
PAW double counting = 7735.04576209 -7787.85137959
entropy T*S EENTRO = 0.05487681
eigenvalues EBANDS = -1320.28247669
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.02542692 eV
energy without entropy = -208.08030374 energy(sigma->0) = -208.04371919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1981969E+00 (-0.1305474E+00)
number of electron 97.9999943 magnetization 0.0005058
augmentation part 10.1585921 magnetization -0.0031370
Broyden mixing:
rms(total) = 0.15432E+00 rms(broyden)= 0.15339E+00
rms(prec ) = 0.21641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.2433 1.4140 0.7713 0.6108 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10941.87739617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82517029
PAW double counting = 8160.22253110 -8213.68886098
entropy T*S EENTRO = 0.03526146
eigenvalues EBANDS = -1296.52516380
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.82723005 eV
energy without entropy = -207.86249152 energy(sigma->0) = -207.83898388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.9218294E-02 (-0.1179106E+00)
number of electron 97.9999950 magnetization -0.0006727
augmentation part 10.1030864 magnetization 0.0048170
Broyden mixing:
rms(total) = 0.27143E+00 rms(broyden)= 0.26989E+00
rms(prec ) = 0.33318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0608
2.2180 1.4248 0.8282 0.8282 0.5329 0.5329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10950.26319239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05062361
PAW double counting = 8144.78209749 -8198.20101323
entropy T*S EENTRO = 0.06066327
eigenvalues EBANDS = -1288.42841857
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81801176 eV
energy without entropy = -207.87867503 energy(sigma->0) = -207.83823285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.4609498E-01 (-0.1185668E+00)
number of electron 97.9999943 magnetization -0.0011555
augmentation part 10.1683054 magnetization -0.0022283
Broyden mixing:
rms(total) = 0.11394E+00 rms(broyden)= 0.11101E+00
rms(prec ) = 0.15476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
1.9550 1.9550 1.1110 0.6812 0.6812 0.5270 0.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10956.50653329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04452447
PAW double counting = 8123.78147640 -8177.36731173
entropy T*S EENTRO = 0.03705591
eigenvalues EBANDS = -1281.94235658
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.77191678 eV
energy without entropy = -207.80897269 energy(sigma->0) = -207.78426875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) : 0.1653311E-01 (-0.8776535E-02)
number of electron 97.9999944 magnetization -0.0048431
augmentation part 10.1626725 magnetization 0.0056387
Broyden mixing:
rms(total) = 0.82169E-01 rms(broyden)= 0.82059E-01
rms(prec ) = 0.11636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
2.1898 2.1898 1.1798 0.7203 0.7203 0.6960 0.5210 0.5210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10966.13961887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14851889
PAW double counting = 8084.92095456 -8138.40322397
entropy T*S EENTRO = 0.03259944
eigenvalues EBANDS = -1272.49584177
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.75538367 eV
energy without entropy = -207.78798311 energy(sigma->0) = -207.76625015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1845922E-01 (-0.5439102E-02)
number of electron 97.9999945 magnetization -0.0141041
augmentation part 10.1510266 magnetization 0.0096597
Broyden mixing:
rms(total) = 0.30905E-01 rms(broyden)= 0.30517E-01
rms(prec ) = 0.51838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
2.3589 2.3589 0.9645 0.9645 0.7630 0.6501 0.6501 0.5029 0.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10977.77543347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35640897
PAW double counting = 8078.90576849 -8132.29913794
entropy T*S EENTRO = 0.03937073
eigenvalues EBANDS = -1261.14512928
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.73692445 eV
energy without entropy = -207.77629518 energy(sigma->0) = -207.75004803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.2340770E-02 (-0.3476223E-02)
number of electron 97.9999946 magnetization -0.0209880
augmentation part 10.1438098 magnetization 0.0294857
Broyden mixing:
rms(total) = 0.42868E-01 rms(broyden)= 0.42398E-01
rms(prec ) = 0.52522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
2.4015 2.4015 1.0930 1.0930 0.6733 0.6733 0.7035 0.5105 0.5105 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10986.70960171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47582865
PAW double counting = 8070.94304742 -8124.25268775
entropy T*S EENTRO = 0.05537990
eigenvalues EBANDS = -1252.43245978
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.73926522 eV
energy without entropy = -207.79464512 energy(sigma->0) = -207.75772519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.2390548E-02 (-0.8472229E-03)
number of electron 97.9999946 magnetization -0.0207167
augmentation part 10.1453053 magnetization 0.0309872
Broyden mixing:
rms(total) = 0.42661E-01 rms(broyden)= 0.42529E-01
rms(prec ) = 0.49802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
2.4005 2.4005 1.1018 1.1018 0.6764 0.6764 0.6986 0.5107 0.5107 0.2556
0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10987.91956371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48074377
PAW double counting = 8068.24320668 -8121.53950822
entropy T*S EENTRO = 0.05841829
eigenvalues EBANDS = -1251.24618064
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.74165577 eV
energy without entropy = -207.80007406 energy(sigma->0) = -207.76112853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) : 0.8890023E-03 (-0.3468826E-04)
number of electron 97.9999946 magnetization -0.0278244
augmentation part 10.1452936 magnetization 0.0238851
Broyden mixing:
rms(total) = 0.41079E-01 rms(broyden)= 0.41078E-01
rms(prec ) = 0.48582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.4644 2.4644 0.9056 1.0901 1.0901 0.8555 0.8555 0.6931 0.6931 0.6688
0.5088 0.5088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10987.93003892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48161959
PAW double counting = 8068.04026256 -8121.33571690
entropy T*S EENTRO = 0.05848521
eigenvalues EBANDS = -1251.23660636
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.74076677 eV
energy without entropy = -207.79925198 energy(sigma->0) = -207.76026184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) : 0.2042539E-02 (-0.2783883E-02)
number of electron 97.9999945 magnetization -0.0378645
augmentation part 10.1474998 magnetization 0.0014749
Broyden mixing:
rms(total) = 0.21623E-01 rms(broyden)= 0.20550E-01
rms(prec ) = 0.28038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
2.8579 2.5966 0.9084 1.1389 1.1389 1.1428 0.7660 0.7660 0.5119 0.5119
0.6524 0.6440 0.6440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10990.73155811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51149872
PAW double counting = 8063.76363712 -8117.03408939
entropy T*S EENTRO = 0.05986382
eigenvalues EBANDS = -1248.48930445
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.73872423 eV
energy without entropy = -207.79858805 energy(sigma->0) = -207.75867884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1042498E-01 (-0.3869039E-03)
number of electron 97.9999946 magnetization -0.0429899
augmentation part 10.1461839 magnetization -0.0033594
Broyden mixing:
rms(total) = 0.20645E-01 rms(broyden)= 0.20582E-01
rms(prec ) = 0.25322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
3.0273 2.6157 0.8991 1.3023 1.3023 1.1382 0.8167 0.8167 0.7118 0.7118
0.5096 0.5096 0.6145 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10994.31912549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53346377
PAW double counting = 8059.38384409 -8112.62217645
entropy T*S EENTRO = 0.06143302
eigenvalues EBANDS = -1244.96781620
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.74914921 eV
energy without entropy = -207.81058222 energy(sigma->0) = -207.76962688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.9940464E-02 (-0.5587421E-03)
number of electron 97.9999946 magnetization -0.0455143
augmentation part 10.1454294 magnetization 0.0038654
Broyden mixing:
rms(total) = 0.18929E-01 rms(broyden)= 0.18798E-01
rms(prec ) = 0.22704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0628
3.0940 2.5793 0.8999 1.3003 1.3003 1.1823 0.8092 0.8092 0.7064 0.7064
0.5100 0.5100 0.6187 0.6187 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10996.21732197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53159638
PAW double counting = 8059.15605384 -8112.38981054
entropy T*S EENTRO = 0.06144190
eigenvalues EBANDS = -1243.08227734
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.75908967 eV
energy without entropy = -207.82053157 energy(sigma->0) = -207.77957030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3864353E-02 (-0.2317737E-03)
number of electron 97.9999945 magnetization -0.0475781
augmentation part 10.1467298 magnetization 0.0041664
Broyden mixing:
rms(total) = 0.16586E-01 rms(broyden)= 0.16482E-01
rms(prec ) = 0.19164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
3.6583 2.1153 2.5042 0.8927 1.5030 1.2915 1.2915 0.8305 0.8305 0.7143
0.7143 0.5092 0.5092 0.6561 0.6561 0.5949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10996.60668546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52505517
PAW double counting = 8060.20248856 -8113.44210461
entropy T*S EENTRO = 0.06124997
eigenvalues EBANDS = -1242.68418571
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.76295402 eV
energy without entropy = -207.82420400 energy(sigma->0) = -207.78337068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.3056129E-02 (-0.3100163E-03)
number of electron 97.9999945 magnetization -0.0495781
augmentation part 10.1470791 magnetization 0.0020219
Broyden mixing:
rms(total) = 0.16410E-01 rms(broyden)= 0.16247E-01
rms(prec ) = 0.18427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
3.7073 2.5064 2.4969 0.8933 1.5390 1.2809 1.2809 0.8260 0.8260 0.7181
0.7181 0.5091 0.5091 0.6433 0.6433 0.5813 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10996.69440285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51974810
PAW double counting = 8061.36021639 -8114.60325286
entropy T*S EENTRO = 0.06157921
eigenvalues EBANDS = -1242.59112620
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.76601015 eV
energy without entropy = -207.82758937 energy(sigma->0) = -207.78653656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) :-0.3867560E-02 (-0.1002528E-02)
number of electron 97.9999946 magnetization -0.0485292
augmentation part 10.1457958 magnetization -0.0027036
Broyden mixing:
rms(total) = 0.20105E-01 rms(broyden)= 0.19742E-01
rms(prec ) = 0.21743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
3.6591 2.4869 1.9040 1.9040 0.8927 1.4259 1.4259 1.1146 0.8351 0.8351
0.8128 0.8128 0.6665 0.6665 0.5101 0.5101 0.5967 0.5967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10996.88967360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51540386
PAW double counting = 8062.48043727 -8115.72217564
entropy T*S EENTRO = 0.06157841
eigenvalues EBANDS = -1242.39667607
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.76987771 eV
energy without entropy = -207.83145612 energy(sigma->0) = -207.79040385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.1914400E-02 (-0.2556014E-02)
number of electron 97.9999946 magnetization -0.0478042
augmentation part 10.1445021 magnetization -0.0179999
Broyden mixing:
rms(total) = 0.18307E-01 rms(broyden)= 0.17235E-01
rms(prec ) = 0.20634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
4.0440 2.0954 2.0954 2.4822 0.8927 1.7367 1.2155 1.2155 0.9623 0.9623
0.7852 0.7852 0.6955 0.6955 0.5095 0.5095 0.6396 0.6396 0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10997.20921225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50877387
PAW double counting = 8065.21556108 -8118.47137206
entropy T*S EENTRO = 0.05838262
eigenvalues EBANDS = -1242.05515343
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.77179211 eV
energy without entropy = -207.83017473 energy(sigma->0) = -207.79125299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5146068E-02 (-0.4848045E-03)
number of electron 97.9999945 magnetization -0.0460662
augmentation part 10.1484104 magnetization -0.0142941
Broyden mixing:
rms(total) = 0.93153E-02 rms(broyden)= 0.90263E-02
rms(prec ) = 0.10748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
5.0221 2.6371 1.9625 1.9625 2.0953 0.8930 1.1860 1.1860 1.1900 1.1900
0.8103 0.8103 0.6875 0.6875 0.5095 0.5095 0.6734 0.6734 0.6511 0.5837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10997.80595136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50298491
PAW double counting = 8065.14825603 -8118.40915866
entropy T*S EENTRO = 0.05930415
eigenvalues EBANDS = -1241.45360129
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.77693818 eV
energy without entropy = -207.83624233 energy(sigma->0) = -207.79670623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2912494E-02 (-0.2518668E-03)
number of electron 97.9999945 magnetization -0.0439432
augmentation part 10.1469482 magnetization -0.0162536
Broyden mixing:
rms(total) = 0.91589E-02 rms(broyden)= 0.90789E-02
rms(prec ) = 0.99927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
5.6604 2.7863 1.9252 1.9252 2.2420 0.8930 1.3758 1.1747 1.1747 0.8278
0.8278 0.9336 0.9336 0.6885 0.6885 0.5095 0.5095 0.6508 0.6508 0.6052
0.5809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10998.56110305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50158348
PAW double counting = 8065.66085057 -8118.91453234
entropy T*S EENTRO = 0.05843325
eigenvalues EBANDS = -1240.70631063
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.77985067 eV
energy without entropy = -207.83828392 energy(sigma->0) = -207.79932842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.1394688E-02 (-0.3297850E-03)
number of electron 97.9999945 magnetization -0.0379052
augmentation part 10.1478206 magnetization -0.0007137
Broyden mixing:
rms(total) = 0.68641E-02 rms(broyden)= 0.67260E-02
rms(prec ) = 0.73818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
5.7912 2.9376 2.2659 1.8723 1.8723 0.8930 1.5193 1.1141 1.1141 1.1209
1.1209 0.7936 0.7936 0.6896 0.6896 0.6673 0.6673 0.5097 0.5097 0.6422
0.6100 0.4561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10998.67871965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50129944
PAW double counting = 8066.13213465 -8119.38219029
entropy T*S EENTRO = 0.05972469
eigenvalues EBANDS = -1240.59472226
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78124536 eV
energy without entropy = -207.84097005 energy(sigma->0) = -207.80115359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.2190676E-02 (-0.5373216E-04)
number of electron 97.9999945 magnetization -0.0357319
augmentation part 10.1471987 magnetization 0.0016141
Broyden mixing:
rms(total) = 0.88262E-02 rms(broyden)= 0.88227E-02
rms(prec ) = 0.90232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
5.8636 3.0786 2.2179 0.8930 1.4808 1.4808 1.6011 1.6011 1.5842 1.1476
1.1476 0.7929 0.7929 0.7643 0.7643 0.6901 0.6901 0.5096 0.5096 0.6432
0.6009 0.6009 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10998.81664238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49954174
PAW double counting = 8066.60232831 -8119.85553087
entropy T*S EENTRO = 0.05952299
eigenvalues EBANDS = -1240.45388387
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78343604 eV
energy without entropy = -207.84295903 energy(sigma->0) = -207.80327703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) :-0.2957722E-03 (-0.6269487E-03)
number of electron 97.9999946 magnetization -0.0369374
augmentation part 10.1455047 magnetization -0.0089074
Broyden mixing:
rms(total) = 0.11790E-01 rms(broyden)= 0.11642E-01
rms(prec ) = 0.12662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
6.5283 3.2979 0.8930 1.5287 1.5287 1.9873 1.9096 1.7623 1.7623 1.1082
1.1082 0.7879 0.7879 0.7648 0.7648 0.6860 0.6860 0.5095 0.5095 0.6028
0.6028 0.6326 0.5845 0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10998.90520008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49806500
PAW double counting = 8066.35388944 -8119.61121418
entropy T*S EENTRO = 0.05688702
eigenvalues EBANDS = -1240.35738705
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78373181 eV
energy without entropy = -207.84061883 energy(sigma->0) = -207.80269415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.1132958E-02 (-0.3372598E-04)
number of electron 97.9999946 magnetization -0.0384323
augmentation part 10.1453909 magnetization -0.0098257
Broyden mixing:
rms(total) = 0.10975E-01 rms(broyden)= 0.10964E-01
rms(prec ) = 0.12211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
6.5447 3.2687 2.1676 1.5754 1.5754 1.8588 1.8588 0.8930 1.5500 1.0983
1.0983 0.7611 0.7611 0.8090 0.8090 0.6919 0.6919 0.7114 0.7114 0.5096
0.5096 0.6418 0.6078 0.6078 0.5253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10998.92430273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49706134
PAW double counting = 8066.34444209 -8119.60037940
entropy T*S EENTRO = 0.05683760
eigenvalues EBANDS = -1240.33975172
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78486477 eV
energy without entropy = -207.84170237 energy(sigma->0) = -207.80381063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.5347257E-03 (-0.2249059E-04)
number of electron 97.9999946 magnetization -0.0393357
augmentation part 10.1459194 magnetization -0.0099641
Broyden mixing:
rms(total) = 0.92626E-02 rms(broyden)= 0.92545E-02
rms(prec ) = 0.10087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
7.0819 3.6854 2.2426 2.2426 1.7086 1.7086 0.8930 1.2948 1.2948 0.9762
0.9762 1.2166 1.2166 0.8211 0.8211 0.6895 0.6895 0.7724 0.7724 0.5096
0.5096 0.6077 0.6077 0.6844 0.6350 0.5696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10998.91478486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49607999
PAW double counting = 8066.45056361 -8119.70733285
entropy T*S EENTRO = 0.05742031
eigenvalues EBANDS = -1240.34857374
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78539949 eV
energy without entropy = -207.84281980 energy(sigma->0) = -207.80453960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.4992229E-03 (-0.6077248E-04)
number of electron 97.9999945 magnetization -0.0388033
augmentation part 10.1468554 magnetization -0.0074660
Broyden mixing:
rms(total) = 0.51552E-02 rms(broyden)= 0.51106E-02
rms(prec ) = 0.53364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
7.3709 3.7627 2.2991 2.2991 1.7241 1.7241 0.8930 1.3925 1.3925 1.0664
1.0664 1.1377 1.1377 0.8214 0.8214 0.7856 0.7856 0.6903 0.6903 0.5096
0.5096 0.6793 0.6793 0.6539 0.6233 0.6233 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10998.94131403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49512644
PAW double counting = 8066.34459106 -8119.60153480
entropy T*S EENTRO = 0.05833173
eigenvalues EBANDS = -1240.32232717
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78589872 eV
energy without entropy = -207.84423045 energy(sigma->0) = -207.80534263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.2811909E-03 (-0.3937664E-04)
number of electron 97.9999945 magnetization -0.0389671
augmentation part 10.1473509 magnetization -0.0047499
Broyden mixing:
rms(total) = 0.14146E-02 rms(broyden)= 0.12717E-02
rms(prec ) = 0.15276E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
7.6191 3.9681 2.2990 2.2990 1.7419 1.7419 0.8930 1.5053 1.5053 1.1081
1.1081 1.1656 1.1656 0.9709 0.9709 0.8241 0.8241 0.6906 0.6906 0.7041
0.7041 0.5096 0.5096 0.6861 0.6327 0.6327 0.6064 0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10998.98058200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49533018
PAW double counting = 8066.05493145 -8119.31085643
entropy T*S EENTRO = 0.05896246
eigenvalues EBANDS = -1240.28519362
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78617991 eV
energy without entropy = -207.84514237 energy(sigma->0) = -207.80583406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.4191443E-03 (-0.1335238E-04)
number of electron 97.9999945 magnetization -0.0392813
augmentation part 10.1473078 magnetization -0.0036097
Broyden mixing:
rms(total) = 0.18923E-02 rms(broyden)= 0.18516E-02
rms(prec ) = 0.20009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
7.7399 4.1322 2.2912 2.2912 1.7410 1.7410 0.8930 1.0847 1.0847 1.5257
1.3168 1.3168 1.2990 1.2990 0.8190 0.8190 0.7818 0.7818 0.6896 0.6896
0.6965 0.6965 0.5096 0.5096 0.6660 0.6660 0.5926 0.5926 0.5550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10999.00143875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49537032
PAW double counting = 8065.69621790 -8118.95092527
entropy T*S EENTRO = 0.05932153
eigenvalues EBANDS = -1240.26637283
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78659905 eV
energy without entropy = -207.84592058 energy(sigma->0) = -207.80637289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.1371366E-03 (-0.2065146E-05)
number of electron 97.9999945 magnetization -0.0391038
augmentation part 10.1471991 magnetization -0.0036565
Broyden mixing:
rms(total) = 0.12828E-02 rms(broyden)= 0.12779E-02
rms(prec ) = 0.13419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
7.7830 4.3782 2.4595 2.4595 1.7502 1.7502 0.8930 1.4326 1.4326 1.5386
1.0900 1.0900 1.2565 1.2565 0.8232 0.8232 0.7985 0.7985 0.6893 0.6893
0.7689 0.7689 0.5096 0.5096 0.6446 0.6446 0.6619 0.6619 0.6216 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10998.98726093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49506983
PAW double counting = 8065.64685475 -8118.90147542
entropy T*S EENTRO = 0.05932427
eigenvalues EBANDS = -1240.28047673
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78673619 eV
energy without entropy = -207.84606046 energy(sigma->0) = -207.80651094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.9725264E-04 (-0.5687969E-05)
number of electron 97.9999945 magnetization -0.0391038
augmentation part 10.1471991 magnetization -0.0036565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6947.17125774
-Hartree energ DENC = -10998.97075685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49469697
PAW double counting = 8065.65970949 -8118.91476075
entropy T*S EENTRO = 0.05910840
eigenvalues EBANDS = -1240.29605875
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78683344 eV
energy without entropy = -207.84594184 energy(sigma->0) = -207.80653624
--------------------------------------------------------------------------------------------------------
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)
1-110.7590 2 -58.9746 3 -58.4607 4 -58.2593 5 -58.4260
6 -58.7279 7 -58.4369 8 -58.6852 9 -58.4163 10 -58.4105
11 -72.6139 12 -72.3823 13 -72.5441 14 -41.6862 15 -41.2830
16 -41.0331 17 -41.5235 18 -41.2960 19 -41.1239 20 -41.3340
21 -41.5159 22 -41.6014 23 -41.3250 24 -40.7707 25 -40.9196
26 -41.2768 27 -41.4181 28 -41.2563 29 -41.9880 30 -41.8707
31 -42.1450 32 -41.6882 33 -41.7768 34 -41.6777 35 -41.6291
36 -41.5971 37 -41.6397 38 -42.1314 39 -43.1195 40 -42.0310
41 -76.9187
E-fermi : -3.4192 XC(G=0): -1.3104 alpha+bet : -0.6947
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5058 1.00000
2 -25.4094 1.00000
3 -25.3026 1.00000
4 -25.1639 1.00000
5 -25.1466 1.00000
6 -21.5300 1.00000
7 -21.2664 1.00000
8 -20.6224 1.00000
9 -20.2064 1.00000
10 -19.6458 1.00000
11 -16.9276 1.00000
12 -16.9032 1.00000
13 -16.8133 1.00000
14 -16.7870 1.00000
15 -15.4237 1.00000
16 -14.9065 1.00000
17 -14.6588 1.00000
18 -14.1815 1.00000
19 -12.0038 1.00000
20 -11.4466 1.00000
21 -11.2351 1.00000
22 -10.8728 1.00000
23 -10.7161 1.00000
24 -10.4275 1.00000
25 -10.2534 1.00000
26 -10.0909 1.00000
27 -9.9498 1.00000
28 -9.9292 1.00000
29 -9.7471 1.00000
30 -9.6166 1.00000
31 -9.3604 1.00000
32 -9.2990 1.00000
33 -9.0666 1.00000
34 -8.9813 1.00000
35 -8.9400 1.00000
36 -8.5200 1.00000
37 -8.4046 1.00000
38 -8.2891 1.00000
39 -8.2038 1.00000
40 -8.0770 1.00000
41 -7.7388 1.00000
42 -7.5110 1.00000
43 -7.4648 1.00000
44 -6.4364 1.00000
45 -5.0142 1.00000
46 -4.6604 1.00000
47 -4.0585 1.00003
48 -3.7455 1.02164
49 -3.5827 0.99435
50 -3.1672 -0.03527
51 -0.4633 -0.00000
52 -0.1429 -0.00000
53 0.0042 -0.00000
54 0.0544 -0.00000
55 0.1595 -0.00000
56 0.2615 -0.00000
57 0.3877 -0.00000
58 0.5561 -0.00000
59 0.5985 -0.00000
60 0.6982 -0.00000
61 0.7632 -0.00000
62 0.8663 -0.00000
63 0.9299 -0.00000
64 1.0954 -0.00000
65 1.1219 -0.00000
66 1.1474 -0.00000
67 1.2104 -0.00000
68 1.2777 -0.00000
69 1.3491 -0.00000
70 1.3908 -0.00000
71 1.4372 -0.00000
72 1.4974 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5062 1.00000
2 -25.4119 1.00000
3 -25.3027 1.00000
4 -25.1640 1.00000
5 -25.1471 1.00000
6 -21.5325 1.00000
7 -21.2824 1.00000
8 -20.6320 1.00000
9 -20.2094 1.00000
10 -19.6448 1.00000
11 -16.9280 1.00000
12 -16.9041 1.00000
13 -16.8146 1.00000
14 -16.7867 1.00000
15 -15.4275 1.00000
16 -14.9069 1.00000
17 -14.6658 1.00000
18 -14.1815 1.00000
19 -12.0057 1.00000
20 -11.4473 1.00000
21 -11.2352 1.00000
22 -10.8748 1.00000
23 -10.7189 1.00000
24 -10.4281 1.00000
25 -10.2568 1.00000
26 -10.0986 1.00000
27 -9.9513 1.00000
28 -9.9301 1.00000
29 -9.7492 1.00000
30 -9.6196 1.00000
31 -9.3611 1.00000
32 -9.2987 1.00000
33 -9.0681 1.00000
34 -8.9824 1.00000
35 -8.9399 1.00000
36 -8.5227 1.00000
37 -8.4044 1.00000
38 -8.2892 1.00000
39 -8.2047 1.00000
40 -8.0780 1.00000
41 -7.7401 1.00000
42 -7.5127 1.00000
43 -7.4692 1.00000
44 -6.4377 1.00000
45 -5.0300 1.00000
46 -4.6631 1.00000
47 -4.0669 1.00002
48 -3.7432 1.02216
49 -3.6384 1.03241
50 -3.1686 -0.03534
51 -0.4631 -0.00000
52 -0.1417 -0.00000
53 0.0060 -0.00000
54 0.0554 -0.00000
55 0.1576 -0.00000
56 0.2610 -0.00000
57 0.3902 -0.00000
58 0.5539 -0.00000
59 0.5966 -0.00000
60 0.6896 -0.00000
61 0.7629 -0.00000
62 0.8690 -0.00000
63 0.9344 -0.00000
64 1.0881 -0.00000
65 1.1123 -0.00000
66 1.1424 -0.00000
67 1.2065 -0.00000
68 1.2678 -0.00000
69 1.3499 -0.00000
70 1.3906 -0.00000
71 1.4325 -0.00000
72 1.5025 -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
-24.865 -0.057 0.052 -0.036 0.000 7.481 0.027 -0.025
-0.057 -24.839 -0.028 -0.041 0.033 0.027 7.469 0.013
0.052 -0.028 -24.853 -0.028 0.023 -0.025 0.013 7.475
-0.036 -0.041 -0.028 -24.882 -0.055 0.017 0.020 0.013
0.000 0.033 0.023 -0.055 -24.857 -0.000 -0.016 -0.011
7.481 0.027 -0.025 0.017 -0.000 2.458 -0.011 0.011
0.027 7.469 0.013 0.020 -0.016 -0.011 2.463 -0.005
-0.025 0.013 7.475 0.013 -0.011 0.011 -0.005 2.459
0.017 0.020 0.013 7.489 0.026 -0.007 -0.009 -0.007
-0.000 -0.016 -0.011 0.026 7.478 -0.000 0.008 0.005
-0.003 -0.002 -0.001 -0.003 -0.002 0.004 0.004 -0.002
0.010 0.007 0.002 0.011 0.005 -0.008 -0.008 0.004
0.004 0.014 -0.001 -0.000 -0.002 -0.007 -0.007 0.004
-0.000 0.003 0.015 0.004 -0.000 -0.000 -0.004 -0.009
0.003 -0.000 -0.002 0.013 0.004 -0.007 -0.000 0.004
0.007 0.022 -0.002 -0.000 -0.002 -0.012 -0.011 0.006
-0.000 0.005 0.023 0.007 -0.000 -0.000 -0.007 -0.014
0.006 -0.000 -0.003 0.021 0.006 -0.011 -0.000 0.007
pseudopotential strength for first ion, spin component: 2
-24.865 -0.057 0.052 -0.036 0.000 7.481 0.027 -0.024
-0.057 -24.839 -0.028 -0.041 0.033 0.027 7.469 0.013
0.052 -0.028 -24.853 -0.028 0.023 -0.024 0.013 7.476
-0.036 -0.041 -0.028 -24.882 -0.055 0.017 0.020 0.013
0.000 0.033 0.023 -0.055 -24.857 -0.000 -0.016 -0.011
7.481 0.027 -0.024 0.017 -0.000 2.458 -0.011 0.011
0.027 7.469 0.013 0.020 -0.016 -0.011 2.463 -0.005
-0.024 0.013 7.476 0.013 -0.011 0.011 -0.005 2.460
0.017 0.020 0.013 7.489 0.026 -0.007 -0.009 -0.007
-0.000 -0.016 -0.011 0.026 7.478 -0.000 0.008 0.005
-0.003 -0.002 -0.001 -0.003 -0.002 0.003 0.004 -0.002
0.010 0.007 0.001 0.011 0.005 -0.008 -0.008 0.004
0.004 0.014 -0.001 -0.000 -0.002 -0.007 -0.007 0.004
-0.000 0.003 0.015 0.004 -0.000 -0.000 -0.004 -0.009
0.003 -0.000 -0.002 0.014 0.004 -0.007 -0.000 0.004
0.007 0.022 -0.002 -0.000 -0.002 -0.012 -0.011 0.006
-0.000 0.005 0.023 0.007 -0.000 -0.000 -0.007 -0.013
0.005 -0.000 -0.003 0.021 0.006 -0.011 -0.000 0.007
total augmentation occupancy for first ion, spin component: 1
2.005 0.000 0.001 0.000 -0.000 0.016 -0.001 0.007 0.000 -0.001 -0.006 -0.008 -0.015 -0.026 0.087 0.007
0.000 2.005 -0.001 -0.000 0.001 -0.001 0.017 -0.005 0.001 0.005 -0.004 -0.008 -0.026 0.057 -0.027 0.019
0.001 -0.001 2.007 -0.001 0.002 0.007 -0.005 0.034 -0.005 0.007 0.001 0.001 0.098 -0.244 0.082 -0.054
0.000 -0.000 -0.001 2.004 -0.000 0.001 0.001 -0.006 0.013 -0.002 -0.006 -0.009 -0.027 0.031 -0.053 0.016
-0.000 0.001 0.002 -0.000 2.007 -0.002 0.005 0.007 -0.002 0.029 -0.008 -0.007 0.198 -0.011 -0.094 -0.115
0.016 -0.001 0.007 0.001 -0.002 0.050 -0.020 0.032 -0.007 -0.008 -0.059 -0.004 -0.016 -0.080 0.188 0.011
-0.001 0.017 -0.005 0.001 0.005 -0.020 0.072 -0.049 0.004 0.028 -0.046 -0.010 0.067 0.104 -0.104 -0.025
0.007 -0.005 0.034 -0.006 0.007 0.032 -0.049 0.148 -0.023 0.025 -0.024 0.007 0.294 -0.593 0.192 -0.099
0.000 0.001 -0.005 0.013 -0.002 -0.007 0.004 -0.023 0.044 -0.011 -0.062 -0.004 -0.105 0.095 -0.057 0.027
-0.001 0.005 0.007 -0.002 0.029 -0.008 0.028 0.025 -0.011 0.118 -0.031 -0.013 0.608 0.006 -0.205 -0.185
-0.006 -0.004 0.001 -0.006 -0.008 -0.059 -0.046 -0.024 -0.062 -0.031 1.800 0.090 -0.191 -0.327 -0.257 0.125
-0.008 -0.008 0.001 -0.009 -0.007 -0.004 -0.010 0.007 -0.004 -0.013 0.090 0.013 -0.072 -0.081 -0.024 0.025
-0.015 -0.026 0.098 -0.027 0.198 -0.016 0.067 0.294 -0.105 0.608 -0.191 -0.072 4.492 -0.759 -0.734 -1.428
-0.026 0.057 -0.244 0.031 -0.011 -0.080 0.104 -0.593 0.095 0.006 -0.327 -0.081 -0.759 3.941 -0.808 0.311
0.087 -0.027 0.082 -0.053 -0.094 0.188 -0.104 0.192 -0.057 -0.205 -0.257 -0.024 -0.734 -0.808 2.967 0.245
0.007 0.019 -0.054 0.016 -0.115 0.011 -0.025 -0.099 0.027 -0.185 0.125 0.025 -1.428 0.311 0.245 0.489
0.016 -0.030 0.146 -0.018 0.008 0.026 -0.036 0.182 -0.036 0.010 0.194 0.029 0.313 -1.220 0.274 -0.116
-0.051 0.016 -0.044 0.036 0.051 -0.048 0.029 -0.061 0.006 0.063 0.103 0.008 0.246 0.276 -0.818 -0.082
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 -0.001 -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 -0.001 -0.000 -0.001 0.000
0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.001 0.002 -0.000 0.002 0.002 0.002 -0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.001 -0.001 0.000 0.000 -0.001 -0.001 -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 -0.001 -0.001 -0.001 0.000 -0.000 -0.002 -0.002 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.001 -0.001 -0.001 0.000 -0.003 0.000 -0.003 -0.003 -0.005 0.000
0.000 0.000 -0.000 -0.000 -0.000 0.002 -0.001 -0.000 -0.001 -0.003 -0.001 0.000 0.003 -0.002 -0.003 -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 -0.001 0.002 0.000 0.000 -0.000 -0.003 0.003 -0.000 0.006 0.003 0.005 -0.001
0.000 0.000 -0.000 -0.001 -0.000 0.002 -0.001 -0.000 -0.002 -0.003 -0.002 0.000 0.003 -0.002 -0.003 -0.000
0.000 0.000 -0.000 -0.001 -0.001 0.002 -0.001 0.000 -0.002 -0.005 -0.003 0.000 0.005 -0.003 -0.005 -0.001
-0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.001 -0.000 -0.001 -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 -0.000 -0.000 0.000 0.000 0.001 0.000 -0.001 0.000 0.001 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 2017.02394 1573.52295 3356.61815 -276.23374 -564.89415 -92.36541
Hartree 3421.21264 2888.64252 4689.13914 -200.98184 -481.98783 8.85591
E(xc) -383.13878 -383.01217 -383.47671 -0.16956 -0.05110 -0.51608
Local -6487.78903 -5517.69289 -9121.57600 476.92089 1048.47574 66.45518
n-local -108.01557 -100.73803 -112.36585 -3.00980 -0.88178 -3.60976
augment 190.06975 190.46707 191.91899 0.43629 0.05957 1.34060
Kinetic 1329.12571 1337.37524 1371.92400 3.60633 -8.80299 21.00422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3621275 0.7138876 4.3309427 0.5685761 -8.0825432 1.1646651
in kB -4.4443818 0.3388962 2.0559817 0.2699140 -3.8369385 0.5528889
external PRESSURE = -0.6831680 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
-----------------------------------------------------------------------------------------------
-.240E+02 -.226E+03 -.172E+03 0.233E+02 0.227E+03 0.169E+03 0.225E+01 -.479E+00 0.322E+01 0.718E-02 -.324E-02 0.237E-02
0.148E+03 -.145E+03 -.295E+02 -.150E+03 0.145E+03 0.294E+02 0.570E+00 0.591E+00 0.397E+00 -.225E-03 0.121E-02 0.532E-03
-.144E+02 -.246E+03 0.181E+03 0.155E+02 0.249E+03 -.183E+03 -.130E+01 -.416E+01 0.201E+01 0.909E-03 0.288E-02 -.171E-03
-.702E+02 0.111E+03 0.219E+03 0.710E+02 -.112E+03 -.220E+03 -.334E+00 0.215E+01 0.547E+00 0.197E-02 -.162E-02 -.134E-03
-.502E+02 -.175E+03 -.150E+03 0.499E+02 0.178E+03 0.150E+03 0.891E+00 -.381E+01 -.808E+00 0.649E-03 0.641E-03 -.101E-02
0.696E+02 0.120E+03 -.181E+03 -.726E+02 -.122E+03 0.182E+03 0.326E+01 0.234E+01 -.682E+00 0.411E-03 -.347E-03 -.844E-03
-.167E+03 0.213E+03 -.378E+00 0.169E+03 -.214E+03 0.498E+00 -.425E+01 0.183E+01 -.225E+00 0.537E-03 0.419E-03 -.320E-03
0.144E+03 0.189E+03 0.586E+02 -.144E+03 -.188E+03 -.588E+02 0.291E+01 0.883E+00 0.784E+00 0.398E-03 -.827E-03 0.698E-04
0.188E+03 -.183E+02 -.179E+03 -.188E+03 0.180E+02 0.179E+03 0.637E+00 0.302E+00 -.528E+00 -.103E-03 0.195E-03 0.106E-02
0.226E+03 -.518E+02 0.117E+03 -.226E+03 0.517E+02 -.118E+03 0.608E+00 0.726E-01 0.690E+00 -.121E-03 0.252E-03 -.479E-03
0.170E+02 0.257E+03 -.596E+02 -.197E+02 -.256E+03 0.708E+02 0.153E+01 -.628E+01 -.125E+02 0.243E-02 -.116E-02 0.168E-04
-.152E+03 0.770E+02 -.127E+03 0.146E+03 -.796E+02 0.113E+03 0.289E+01 0.376E+01 0.152E+02 0.122E-02 -.162E-03 -.104E-02
-.186E+02 -.549E+02 0.246E+03 0.127E+02 0.504E+02 -.239E+03 0.591E+01 0.184E+01 -.106E+02 0.222E-02 0.636E-05 0.915E-05
0.210E+02 -.911E+02 -.880E+01 -.235E+02 0.954E+02 0.131E+02 0.223E+01 -.341E+01 -.418E+01 0.191E-03 0.423E-03 0.172E-04
0.404E+02 -.321E+02 0.837E+02 -.438E+02 0.323E+02 -.884E+02 0.335E+01 0.581E+00 0.437E+01 0.572E-04 0.455E-03 -.219E-04
-.619E+02 -.604E+02 0.463E+02 0.671E+02 0.623E+02 -.477E+02 -.503E+01 -.190E+01 0.144E+01 0.108E-03 0.205E-03 0.238E-03
-.405E+02 -.209E+02 0.894E+02 0.435E+02 0.257E+02 -.956E+02 -.229E+01 -.350E+01 0.466E+01 0.268E-03 -.248E-03 0.243E-03
0.114E+02 0.590E+02 0.720E+02 -.146E+02 -.627E+02 -.741E+02 0.138E+01 0.385E+01 0.314E+01 0.281E-03 -.715E-04 0.278E-03
-.775E+02 0.430E+02 0.302E+02 0.833E+02 -.455E+02 -.276E+02 -.509E+01 0.244E+01 -.120E+01 0.200E-03 -.293E-04 0.236E-03
-.194E+02 -.591E+02 0.109E+02 0.194E+02 0.622E+02 -.163E+02 -.549E-01 -.177E+01 0.538E+01 0.288E-03 0.260E-03 -.387E-03
-.692E+02 -.357E+02 -.548E+02 0.749E+02 0.378E+02 0.580E+02 -.518E+01 -.690E+00 -.278E+01 0.247E-03 0.142E-03 -.231E-03
0.360E+02 -.476E+02 -.633E+02 -.401E+02 0.492E+02 0.663E+02 0.409E+01 -.196E+01 -.314E+01 -.518E-04 0.272E-03 -.164E-03
-.227E+02 0.670E+02 -.584E+02 0.249E+02 -.715E+02 0.615E+02 -.264E+01 0.417E+01 -.272E+01 0.192E-03 -.300E-03 -.149E-03
0.389E+02 0.535E+02 -.476E+01 -.414E+02 -.554E+02 0.947E+00 0.252E+01 0.207E+01 0.424E+01 -.165E-05 -.206E-03 -.227E-03
0.485E+02 -.309E+01 -.634E+02 -.490E+02 0.398E+01 0.643E+02 0.297E+01 -.141E+01 -.228E+01 -.127E-03 0.152E-04 -.146E-03
-.828E+02 0.167E+02 0.341E+02 0.880E+02 -.132E+02 -.377E+02 -.432E+01 -.299E+01 0.320E+01 0.858E-04 0.112E-03 0.932E-04
-.228E+02 0.920E+02 0.248E+02 0.221E+02 -.965E+02 -.268E+02 0.348E+00 0.493E+01 0.212E+01 0.138E-03 0.165E-03 0.321E-04
-.484E+02 0.521E+02 -.566E+02 0.504E+02 -.527E+02 0.629E+02 -.166E+01 0.635E+00 -.568E+01 0.132E-03 0.116E-04 -.275E-03
-.421E+01 0.974E+02 0.170E+02 0.828E+01 -.105E+03 -.174E+02 -.312E+01 0.547E+01 0.399E+00 0.164E-03 -.279E-03 0.241E-05
0.438E+02 0.375E+02 0.745E+02 -.455E+02 -.360E+02 -.812E+02 0.174E+01 -.109E+00 0.563E+01 -.526E-04 -.230E-03 -.173E-03
0.757E+02 0.560E+02 -.250E+02 -.824E+02 -.575E+02 0.300E+02 0.515E+01 0.204E+01 -.315E+01 -.180E-03 -.288E-03 0.117E-03
0.809E+02 -.362E+02 -.402E+02 -.858E+02 0.387E+02 0.415E+02 0.466E+01 -.272E+01 -.106E+01 -.582E-04 0.211E-03 0.246E-03
0.305E+01 -.227E+02 -.791E+02 0.450E+00 0.235E+02 0.836E+02 -.368E+01 -.801E+00 -.409E+01 0.116E-03 0.190E-03 0.302E-03
0.566E+02 0.617E+02 -.290E+02 -.577E+02 -.670E+02 0.288E+02 0.978E+00 0.539E+01 0.295E+00 -.387E-04 -.330E-03 0.112E-03
0.645E+02 0.535E+02 0.300E+02 -.660E+02 -.588E+02 -.308E+02 0.143E+01 0.527E+01 0.682E+00 -.224E-04 -.315E-03 -.101E-03
0.287E+02 -.366E+02 0.745E+02 -.267E+02 0.385E+02 -.795E+02 -.199E+01 -.199E+01 0.484E+01 -.253E-04 0.212E-03 -.219E-03
0.837E+02 -.433E+02 0.372E+01 -.879E+02 0.459E+02 -.261E+01 0.437E+01 -.276E+01 -.112E+01 0.382E-04 0.202E-03 0.196E-04
-.106E+02 -.233E+02 -.741E+02 0.520E+01 0.226E+02 0.837E+02 0.512E+01 0.857E+00 -.689E+01 0.176E-02 0.295E-03 -.192E-02
-.107E+03 0.237E+02 -.196E+02 0.114E+03 -.260E+02 0.195E+02 -.746E+01 0.759E+00 0.748E+00 0.203E-03 -.290E-04 -.242E-03
0.155E+02 -.103E+03 -.160E+02 -.143E+02 0.109E+03 0.167E+02 -.123E+01 -.549E+01 -.473E+00 0.109E-03 0.581E-03 0.161E-03
-.366E+03 -.149E+03 0.490E+02 0.390E+03 0.153E+03 -.808E+02 -.245E+02 -.474E+01 0.303E+02 0.102E-02 0.571E-04 0.155E-02
-----------------------------------------------------------------------------------------------
0.123E+02 -.125E+01 -.302E+02 0.227E-12 0.426E-12 -.995E-13 -.123E+02 0.126E+01 0.302E+02 0.225E-01 -.272E-03 -.542E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.15725 9.27663 6.87359 1.506282 0.857374 -0.397306
5.21680 10.11543 7.18100 -0.525854 0.632149 0.259912
7.51848 11.00183 4.45376 -0.174453 -0.917271 -0.191982
8.14364 8.65010 4.04428 0.443423 0.835504 0.375653
8.59310 9.86761 10.36146 0.608065 -1.100202 -0.693602
7.60166 7.57014 10.64219 0.231389 -0.032757 -0.104798
8.59791 6.51585 7.12358 -1.962869 0.812501 -0.105433
6.07853 6.41489 6.44413 3.018568 1.224421 0.599827
4.67407 9.58199 8.47822 0.031518 -0.014958 0.277381
4.20873 9.96328 6.05388 0.193461 -0.067787 -0.220097
7.27894 7.36002 7.12134 -1.213251 -5.208010 -1.215759
8.72615 8.41430 10.09827 -3.412917 1.172999 0.625651
7.52704 9.67392 5.00682 0.022723 -2.674126 -3.317249
7.09526 11.62706 5.22513 -0.262339 0.878942 0.139804
6.85740 10.91771 3.58065 -0.095086 0.731247 -0.334427
8.51028 11.37924 4.15466 0.102121 -0.000266 0.126869
8.50998 9.25116 3.26527 0.635088 1.356720 -1.512662
7.75163 7.82017 3.41266 -1.767182 0.179377 1.008491
9.08476 8.18876 4.31047 0.633896 -0.036186 1.401897
8.58185 10.25818 9.34582 -0.062060 1.403343 0.018158
9.53268 10.03367 10.86136 0.465225 1.453022 0.343256
7.75927 10.23044 10.98419 -0.005656 -0.430957 -0.169555
8.09453 6.75372 11.17892 -0.435708 -0.366035 0.389952
7.05313 7.12852 9.77167 0.086566 0.145263 0.427149
6.73030 8.06069 11.34754 2.479438 -0.518904 -1.422884
9.35064 7.03134 6.56457 0.809506 0.543721 -0.373246
8.48709 5.50417 6.67990 -0.352490 0.451905 0.067405
8.90445 6.39101 8.14888 0.303552 -0.007979 0.666752
6.60107 5.50624 6.38334 0.954959 -1.612122 0.064883
5.76773 6.49185 5.42019 -0.032777 1.401980 -1.042803
5.23238 6.12546 6.98601 -1.578632 0.485614 1.777585
3.74104 10.12196 8.69166 -0.159489 -0.157309 0.314805
5.40290 9.74347 9.28038 -0.175229 -0.013151 0.342341
4.47738 8.49977 8.40709 -0.116136 0.090716 0.119287
3.92780 8.90707 5.92494 -0.093253 0.063203 -0.127450
4.59965 10.35527 5.10802 -0.058489 -0.072095 -0.161449
3.29489 10.54597 6.30669 0.210008 -0.202673 -0.004330
9.37075 10.04148 7.39067 -0.319918 0.140877 2.701007
9.72107 8.27245 10.04665 0.032707 -1.557215 0.623640
5.46159 11.17534 7.27769 -0.039470 0.355902 0.172843
9.92990 10.13583 6.64193 0.074765 -0.226779 -1.449516
-----------------------------------------------------------------------------------
total drift: -0.015695 0.005119 -0.008319
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.7868334410 eV
energy without entropy= -207.8459418417 energy(sigma->0) = -207.80653624
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %