vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.30 23:07:18
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 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 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 1.65 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.546 0.520 0.506- 32 2.03 2 2.04 3 2.04 4 2.40
2 0.595 0.625 0.437- 5 1.44 6 1.46 1 2.04
3 0.585 0.516 0.637- 8 1.43 7 1.44 1 2.04
4 0.595 0.383 0.437- 9 1.44 10 1.44 1 2.40
5 0.689 0.643 0.430- 13 1.10 11 1.10 12 1.10 2 1.44
6 0.547 0.649 0.355- 15 1.09 14 1.10 16 1.10 2 1.46
7 0.635 0.589 0.675- 20 1.07 22 1.09 21 1.09 3 1.44
8 0.525 0.478 0.700- 24 1.09 23 1.09 25 1.09 3 1.43
9 0.621 0.390 0.345- 26 1.09 27 1.10 28 1.11 4 1.44
10 0.547 0.302 0.456- 30 1.09 31 1.10 29 1.11 4 1.44
11 0.723 0.624 0.491- 5 1.10
12 0.721 0.608 0.374- 5 1.10
13 0.699 0.714 0.420- 5 1.10
14 0.554 0.720 0.342- 6 1.10
15 0.476 0.634 0.362- 6 1.09
16 0.572 0.614 0.295- 6 1.10
17 0.387 0.568 0.545- 32 0.95
18 0.306 0.401 0.410- 33 0.83
19 0.356 0.435 0.468- 33 0.83
20 0.681 0.615 0.628- 7 1.07
21 0.594 0.644 0.700- 7 1.09
22 0.673 0.566 0.732- 7 1.09
23 0.563 0.450 0.756- 8 1.09
24 0.487 0.424 0.669- 8 1.09
25 0.478 0.525 0.728- 8 1.09
26 0.656 0.452 0.333- 9 1.09
27 0.668 0.336 0.329- 9 1.10
28 0.565 0.385 0.297- 9 1.11
29 0.485 0.295 0.418- 10 1.11
30 0.531 0.298 0.527- 10 1.09
31 0.591 0.245 0.441- 10 1.10
32 0.412 0.533 0.498- 17 0.95 1 2.03
33 0.328 0.388 0.460- 19 0.83 18 0.83
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.546200570 0.519562320 0.506402390
0.594557060 0.625337540 0.436542410
0.585118960 0.516230080 0.636668920
0.595058950 0.383478420 0.437120550
0.688546640 0.642647530 0.429874660
0.547152540 0.648709900 0.355156700
0.634801440 0.589047140 0.675279120
0.525158750 0.477655140 0.699738390
0.620991020 0.390000040 0.344896790
0.547488510 0.301955800 0.456237120
0.723386660 0.623721010 0.491346300
0.720554240 0.608100580 0.373557050
0.699342170 0.714132010 0.419515720
0.553895250 0.720346950 0.342138260
0.476393190 0.634152820 0.361955500
0.572050590 0.613893980 0.295337350
0.386739850 0.568090410 0.544589260
0.306133430 0.401178760 0.410399360
0.356205980 0.434630600 0.468076900
0.681259530 0.615419140 0.627629780
0.594065280 0.644206070 0.699801000
0.673278420 0.565855720 0.732363510
0.562833180 0.450419850 0.755767000
0.487236490 0.423704200 0.668952340
0.478040260 0.525454210 0.728351060
0.656030430 0.452337230 0.332819150
0.667711500 0.335827990 0.329293670
0.564651780 0.385429580 0.297248970
0.484863240 0.294899810 0.418053710
0.531298000 0.298011910 0.527019270
0.590564700 0.244546470 0.440932740
0.412052670 0.533039890 0.497861820
0.327646960 0.388197100 0.459994720
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
----------------------------------------------------------------------------------------
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= 60
number of dos NEDOS = 301 number of ions NIONS = 33
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 3 6 21 2
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 86.0000 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 = 0.42E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 102.27 690.17
Fermi-wavevector in a.u.,A,eV,Ry = 0.481744 0.910364 3.157604 0.232077
Thomas-Fermi vector in A = 1.480001
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
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)
0.54620057 0.51956232 0.50640239
0.59455706 0.62533754 0.43654241
0.58511896 0.51623008 0.63666892
0.59505895 0.38347842 0.43712055
0.68854664 0.64264753 0.42987466
0.54715254 0.64870990 0.35515670
0.63480144 0.58904714 0.67527912
0.52515875 0.47765514 0.69973839
0.62099102 0.39000004 0.34489679
0.54748851 0.30195580 0.45623712
0.72338666 0.62372101 0.49134630
0.72055424 0.60810058 0.37355705
0.69934217 0.71413201 0.41951572
0.55389525 0.72034695 0.34213826
0.47639319 0.63415282 0.36195550
0.57205059 0.61389398 0.29533735
0.38673985 0.56809041 0.54458926
0.30613343 0.40117876 0.41039936
0.35620598 0.43463060 0.46807690
0.68125953 0.61541914 0.62762978
0.59406528 0.64420607 0.69980100
0.67327842 0.56585572 0.73236351
0.56283318 0.45041985 0.75576700
0.48723649 0.42370420 0.66895234
0.47804026 0.52545421 0.72835106
0.65603043 0.45233723 0.33281915
0.66771150 0.33582799 0.32929367
0.56465178 0.38542958 0.29724897
0.48486324 0.29489981 0.41805371
0.53129800 0.29801191 0.52701927
0.59056470 0.24454647 0.44093274
0.41205267 0.53303989 0.49786182
0.32764696 0.38819710 0.45999472
position of ions in cartesian coordinates (Angst):
8.19300855 7.79343480 7.59603585
8.91835590 9.38006310 6.54813615
8.77678440 7.74345120 9.55003380
8.92588425 5.75217630 6.55680825
10.32819960 9.63971295 6.44811990
8.20728810 9.73064850 5.32735050
9.52202160 8.83570710 10.12918680
7.87738125 7.16482710 10.49607585
9.31486530 5.85000060 5.17345185
8.21232765 4.52933700 6.84355680
10.85079990 9.35581515 7.37019450
10.80831360 9.12150870 5.60335575
10.49013255 10.71198015 6.29273580
8.30842875 10.80520425 5.13207390
7.14589785 9.51229230 5.42933250
8.58075885 9.20840970 4.43006025
5.80109775 8.52135615 8.16883890
4.59200145 6.01768140 6.15599040
5.34308970 6.51945900 7.02115350
10.21889295 9.23128710 9.41444670
8.91097920 9.66309105 10.49701500
10.09917630 8.48783580 10.98545265
8.44249770 6.75629775 11.33650500
7.30854735 6.35556300 10.03428510
7.17060390 7.88181315 10.92526590
9.84045645 6.78505845 4.99228725
10.01567250 5.03741985 4.93940505
8.46977670 5.78144370 4.45873455
7.27294860 4.42349715 6.27080565
7.96947000 4.47017865 7.90528905
8.85847050 3.66819705 6.61399110
6.18079005 7.99559835 7.46792730
4.91470440 5.82295650 6.89992080
--------------------------------------------------------------------------------------------------------
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 235783. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4400. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 513. kBytes
wavefun : 19730. 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 86.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2775
Maximum index for augmentation-charges 2177 (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 : 156
total energy-change (2. order) : 0.6549991E+03 (-0.2305831E+04)
number of electron 86.0000000 magnetization
augmentation part 86.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9570.01937275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.41946620
PAW double counting = 3572.72604263 -3620.73024704
entropy T*S EENTRO = -0.02642371
eigenvalues EBANDS = -678.35879987
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.99905539 eV
energy without entropy = 655.02547910 energy(sigma->0) = 655.00786330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.5888458E+03 (-0.5616135E+03)
number of electron 86.0000000 magnetization
augmentation part 86.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9570.01937275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.41946620
PAW double counting = 3572.72604263 -3620.73024704
entropy T*S EENTRO = 0.01543968
eigenvalues EBANDS = -1267.24646841
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.15325025 eV
energy without entropy = 66.13781057 energy(sigma->0) = 66.14810369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.2385331E+03 (-0.2372061E+03)
number of electron 86.0000000 magnetization
augmentation part 86.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9570.01937275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.41946620
PAW double counting = 3572.72604263 -3620.73024704
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1505.77572248
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.37984769 eV
energy without entropy = -172.39144351 energy(sigma->0) = -172.38371297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.1993307E+02 (-0.1987775E+02)
number of electron 86.0000000 magnetization
augmentation part 86.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9570.01937275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.41946620
PAW double counting = 3572.72604263 -3620.73024704
entropy T*S EENTRO = 0.01159897
eigenvalues EBANDS = -1525.70879777
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.31291982 eV
energy without entropy = -192.32451879 energy(sigma->0) = -192.31678614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4348072E+00 (-0.4345812E+00)
number of electron 85.9999994 magnetization
augmentation part 11.4298549 magnetization
Broyden mixing:
rms(total) = 0.25092E+01 rms(broyden)= 0.25068E+01
rms(prec ) = 0.29490E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9570.01937275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.41946620
PAW double counting = 3572.72604263 -3620.73024704
entropy T*S EENTRO = 0.01159989
eigenvalues EBANDS = -1526.14360586
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.74772700 eV
energy without entropy = -192.75932689 energy(sigma->0) = -192.75159363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1983031E+02 (-0.5003305E+01)
number of electron 85.9999991 magnetization
augmentation part 10.7347829 magnetization
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
1.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9740.03742504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.25531735
PAW double counting = 4918.80787547 -4965.49730710
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1347.44586833
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.91742190 eV
energy without entropy = -172.92901771 energy(sigma->0) = -172.92128717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.2126136E+01 (-0.8324783E+00)
number of electron 85.9999990 magnetization
augmentation part 10.5942965 magnetization
Broyden mixing:
rms(total) = 0.66326E+00 rms(broyden)= 0.66309E+00
rms(prec ) = 0.72159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
1.2284 1.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9815.19369354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.51174515
PAW double counting = 6219.12672454 -6267.95357902
entropy T*S EENTRO = 0.01164916
eigenvalues EBANDS = -1272.28252178
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.79128555 eV
energy without entropy = -170.80293471 energy(sigma->0) = -170.79516861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.7103688E+00 (-0.1314983E+00)
number of electron 85.9999990 magnetization
augmentation part 10.6065312 magnetization
Broyden mixing:
rms(total) = 0.15461E+00 rms(broyden)= 0.15453E+00
rms(prec ) = 0.20043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.2857 1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9859.75536299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.03639669
PAW double counting = 7294.40494963 -7345.55460526
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1227.21228055
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.08091672 eV
energy without entropy = -170.09251254 energy(sigma->0) = -170.08478200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1129741E+00 (-0.2337396E-01)
number of electron 85.9999989 magnetization
augmentation part 10.5795556 magnetization
Broyden mixing:
rms(total) = 0.59917E-01 rms(broyden)= 0.59870E-01
rms(prec ) = 0.10098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
2.2136 1.4897 0.9938 0.9938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9883.06205690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.05128433
PAW double counting = 7555.85804712 -7607.23578323
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -1204.57941990
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.96794261 eV
energy without entropy = -169.97953864 energy(sigma->0) = -169.97180795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.2312988E-01 (-0.4435122E-02)
number of electron 85.9999989 magnetization
augmentation part 10.5718170 magnetization
Broyden mixing:
rms(total) = 0.37400E-01 rms(broyden)= 0.37385E-01
rms(prec ) = 0.72678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
2.0317 2.0317 1.0922 1.0922 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9892.76677586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.22071085
PAW double counting = 7549.69350603 -7600.98773165
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1195.10450793
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.94481273 eV
energy without entropy = -169.95640862 energy(sigma->0) = -169.94867803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 177
total energy-change (2. order) : 0.1354391E-01 (-0.1142302E-02)
number of electron 85.9999989 magnetization
augmentation part 10.5795613 magnetization
Broyden mixing:
rms(total) = 0.20102E-01 rms(broyden)= 0.20093E-01
rms(prec ) = 0.49898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
2.4222 2.4222 1.2904 0.9643 1.0193 1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9902.36351126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.34133949
PAW double counting = 7534.49352387 -7585.78253563
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1185.62007107
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.93126882 eV
energy without entropy = -169.94286465 energy(sigma->0) = -169.93513410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.7602981E-02 (-0.1650445E-02)
number of electron 85.9999989 magnetization
augmentation part 10.5780722 magnetization
Broyden mixing:
rms(total) = 0.13246E-01 rms(broyden)= 0.13241E-01
rms(prec ) = 0.28684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6126
3.2192 2.5114 1.2585 1.2585 0.9431 1.0487 1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9916.54445718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.57201860
PAW double counting = 7514.28881396 -7565.43885834
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1171.80116864
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.92366584 eV
energy without entropy = -169.93526166 energy(sigma->0) = -169.92753112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.4231431E-02 (-0.6898215E-03)
number of electron 85.9999989 magnetization
augmentation part 10.5750818 magnetization
Broyden mixing:
rms(total) = 0.94814E-02 rms(broyden)= 0.94745E-02
rms(prec ) = 0.17198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
4.2924 2.3433 2.2785 1.4271 0.9523 0.9523 1.0088 1.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9924.29420799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.64327167
PAW double counting = 7496.15848562 -7547.21645130
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1164.21898102
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.92789727 eV
energy without entropy = -169.93949309 energy(sigma->0) = -169.93176255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1215146E-01 (-0.2639134E-03)
number of electron 85.9999989 magnetization
augmentation part 10.5758687 magnetization
Broyden mixing:
rms(total) = 0.54009E-02 rms(broyden)= 0.53978E-02
rms(prec ) = 0.91843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8056
4.8810 2.6816 2.3781 1.2792 1.0543 1.0543 1.0083 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9928.38885453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.65913613
PAW double counting = 7503.05471903 -7554.10617869
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1160.15885643
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.94004873 eV
energy without entropy = -169.95164455 energy(sigma->0) = -169.94391401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.7053423E-02 (-0.9475454E-04)
number of electron 85.9999989 magnetization
augmentation part 10.5763480 magnetization
Broyden mixing:
rms(total) = 0.31751E-02 rms(broyden)= 0.31733E-02
rms(prec ) = 0.57161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9111
5.9593 2.8322 2.2171 1.8783 1.1685 1.1685 1.0354 1.0354 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9929.31750441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.64653943
PAW double counting = 7504.54677501 -7555.59572047
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1159.22717747
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.94710216 eV
energy without entropy = -169.95869797 energy(sigma->0) = -169.95096743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.5686151E-02 (-0.5311596E-04)
number of electron 85.9999989 magnetization
augmentation part 10.5768786 magnetization
Broyden mixing:
rms(total) = 0.24754E-02 rms(broyden)= 0.24748E-02
rms(prec ) = 0.38232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9351
6.4883 3.0673 2.2413 2.0537 1.3989 0.9177 0.9177 1.0821 1.0821 1.0183
1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9929.56048951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.62588991
PAW double counting = 7505.25116708 -7556.30591783
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1158.96342371
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.95278831 eV
energy without entropy = -169.96438412 energy(sigma->0) = -169.95665358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) :-0.2396043E-02 (-0.2066269E-04)
number of electron 85.9999989 magnetization
augmentation part 10.5762496 magnetization
Broyden mixing:
rms(total) = 0.12439E-02 rms(broyden)= 0.12430E-02
rms(prec ) = 0.22468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0038
7.2476 3.4899 2.2730 2.2730 1.4654 1.1447 1.1447 1.2180 0.9176 0.9176
0.9771 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9929.90610978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.62926533
PAW double counting = 7505.88954031 -7556.94615926
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1158.62170670
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.95518435 eV
energy without entropy = -169.96678017 energy(sigma->0) = -169.95904962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1926336E-02 (-0.1691136E-04)
number of electron 85.9999989 magnetization
augmentation part 10.5763175 magnetization
Broyden mixing:
rms(total) = 0.59602E-03 rms(broyden)= 0.59573E-03
rms(prec ) = 0.11780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0810
7.7018 4.2590 2.5101 2.4097 1.7561 1.1142 1.1142 1.1843 1.1843 0.9152
0.9152 0.9948 0.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9929.82241993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.62174083
PAW double counting = 7505.59696711 -7556.65841002
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1158.69497443
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.95711069 eV
energy without entropy = -169.96870650 energy(sigma->0) = -169.96097596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.7335137E-03 (-0.5338591E-05)
number of electron 85.9999989 magnetization
augmentation part 10.5762569 magnetization
Broyden mixing:
rms(total) = 0.41360E-03 rms(broyden)= 0.41344E-03
rms(prec ) = 0.71608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0725
8.0211 4.5700 2.5366 2.5366 1.7569 1.4216 1.1490 1.1490 1.0718 1.0718
0.9052 0.9052 0.9599 0.9599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9929.88843110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.62268449
PAW double counting = 7505.47454345 -7556.53522876
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1158.63139803
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.95784420 eV
energy without entropy = -169.96944002 energy(sigma->0) = -169.96170947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2659482E-03 (-0.1042543E-05)
number of electron 85.9999989 magnetization
augmentation part 10.5762222 magnetization
Broyden mixing:
rms(total) = 0.25824E-03 rms(broyden)= 0.25818E-03
rms(prec ) = 0.46197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1423
8.1896 5.2828 2.9602 2.4982 1.8848 1.8848 1.2362 1.2362 1.0750 1.0750
0.9909 0.9909 1.0113 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9929.88156327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.62183180
PAW double counting = 7505.08596865 -7556.14528923
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1158.63904386
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.95811015 eV
energy without entropy = -169.96970597 energy(sigma->0) = -169.96197542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1763630E-03 (-0.7024451E-06)
number of electron 85.9999989 magnetization
augmentation part 10.5762133 magnetization
Broyden mixing:
rms(total) = 0.14293E-03 rms(broyden)= 0.14285E-03
rms(prec ) = 0.25220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1401
8.1894 5.6943 3.1693 2.4121 2.4121 1.7833 1.1890 1.1890 1.0930 1.0930
1.1702 0.9973 0.9973 1.0332 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9929.89205148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.62191591
PAW double counting = 7505.10177688 -7556.16052119
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1158.62939240
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.95828651 eV
energy without entropy = -169.96988233 energy(sigma->0) = -169.96215179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.5442141E-04 (-0.2092864E-06)
number of electron 85.9999989 magnetization
augmentation part 10.5762363 magnetization
Broyden mixing:
rms(total) = 0.98124E-04 rms(broyden)= 0.98069E-04
rms(prec ) = 0.16259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1875
8.2866 6.1617 3.6496 2.6078 2.4156 1.8504 1.8504 1.2268 1.2268 1.0890
1.0890 1.0003 1.0003 0.9403 0.9403 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9929.90552897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.62186617
PAW double counting = 7505.21298887 -7556.27225976
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1158.61539300
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.95834093 eV
energy without entropy = -169.96993675 energy(sigma->0) = -169.96220621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.2959189E-04 (-0.1554023E-06)
number of electron 85.9999989 magnetization
augmentation part 10.5762369 magnetization
Broyden mixing:
rms(total) = 0.69141E-04 rms(broyden)= 0.69101E-04
rms(prec ) = 0.10304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1921
8.4149 6.4392 4.0722 2.7681 2.3470 2.1650 1.7703 1.0938 1.0938 1.2230
1.2230 1.0002 1.0002 1.0322 1.0322 0.9078 0.9078 0.9678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9929.91169469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.62182600
PAW double counting = 7505.17625537 -7556.23570544
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1158.60903753
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.95837053 eV
energy without entropy = -169.96996634 energy(sigma->0) = -169.96223580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.8655099E-05 (-0.5118052E-07)
number of electron 85.9999989 magnetization
augmentation part 10.5762369 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5945.80859916
-Hartree energ DENC = -9929.91517694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.62179759
PAW double counting = 7505.16726519 -7556.22673945
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1158.60551133
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.95837918 eV
energy without entropy = -169.96997500 energy(sigma->0) = -169.96224445
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1915 2 -72.9586 3 -72.8874 4 -72.2894 5 -58.8620
6 -58.7404 7 -58.7643 8 -58.7478 9 -58.3528 10 -58.1378
11 -41.8573 12 -41.4916 13 -41.6202 14 -41.5480 15 -41.6799
16 -41.4110 17 -44.4677 18 -46.5931 19 -46.2927 20 -41.9652
21 -41.5217 22 -41.6360 23 -41.5457 24 -41.7467 25 -41.4834
26 -41.4031 27 -41.2711 28 -40.9433 29 -40.6535 30 -41.1320
31 -41.0875 32 -79.9001 33 -79.5447
E-fermi : -3.8282 XC(G=0): -1.1308 alpha+bet : -0.5787
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0913 2.00000
2 -25.9325 2.00000
3 -25.7958 2.00000
4 -25.6503 2.00000
5 -25.6079 2.00000
6 -25.5465 2.00000
7 -23.6142 2.00000
8 -22.0798 2.00000
9 -21.9146 2.00000
10 -21.2429 2.00000
11 -17.3329 2.00000
12 -17.2411 2.00000
13 -16.6656 2.00000
14 -15.0744 2.00000
15 -14.6596 2.00000
16 -13.9587 2.00000
17 -12.8808 2.00000
18 -12.6506 2.00000
19 -11.4223 2.00000
20 -11.2075 2.00000
21 -10.8884 2.00000
22 -10.7689 2.00000
23 -10.7420 2.00000
24 -10.6871 2.00000
25 -10.4284 2.00000
26 -10.1385 2.00000
27 -9.9993 2.00000
28 -9.3585 2.00000
29 -9.1546 2.00000
30 -9.1282 2.00000
31 -8.8141 2.00000
32 -8.7006 2.00000
33 -8.5556 2.00000
34 -8.5301 2.00000
35 -8.1134 2.00000
36 -7.6674 2.00000
37 -7.5636 2.00000
38 -6.9092 2.00000
39 -6.6987 2.00000
40 -6.2750 2.00000
41 -4.8960 2.00000
42 -4.7192 2.00000
43 -3.9965 2.00000
44 -2.2526 -0.00000
45 -0.5683 -0.00000
46 -0.2700 -0.00000
47 -0.0786 -0.00000
48 0.1970 -0.00000
49 0.3718 -0.00000
50 0.4332 -0.00000
51 0.4739 -0.00000
52 0.5998 -0.00000
53 0.6807 -0.00000
54 0.7496 -0.00000
55 0.8463 -0.00000
56 0.9417 -0.00000
57 1.0219 -0.00000
58 1.0998 -0.00000
59 1.1668 -0.00000
60 1.2605 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.256 -0.013 0.006 -0.013 -0.003 7.682 0.006 -0.003
-0.013 -25.196 -0.003 -0.003 0.002 0.006 7.654 0.001
0.006 -0.003 -25.181 -0.000 0.007 -0.003 0.001 7.648
-0.013 -0.003 -0.000 -25.213 -0.004 0.006 0.002 0.000
-0.003 0.002 0.007 -0.004 -25.246 0.001 -0.001 -0.004
7.682 0.006 -0.003 0.006 0.001 2.363 -0.002 -0.000
0.006 7.654 0.001 0.002 -0.001 -0.002 2.375 -0.001
-0.003 0.001 7.648 0.000 -0.004 -0.000 -0.001 2.379
0.006 0.002 0.000 7.663 0.002 -0.003 0.001 -0.000
0.001 -0.001 -0.004 0.002 7.678 -0.000 0.002 0.001
0.002 -0.002 0.003 -0.000 0.000 0.005 -0.002 -0.001
-0.002 0.004 -0.008 0.001 0.001 -0.007 0.002 0.004
-0.002 0.001 0.001 -0.000 0.002 -0.002 0.007 -0.004
-0.000 -0.002 0.002 -0.002 0.000 0.000 0.007 0.001
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-0.000 -0.003 0.005 -0.002 0.001 0.001 0.011 0.001
-0.003 -0.000 0.003 0.003 -0.005 0.011 0.001 -0.004
total augmentation occupancy for first ion, spin component: 1
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0.006 -0.005 -0.001 -0.004 -0.004 0.063 -0.029 0.008 -0.023 -0.020 0.031 0.001 0.188 -0.085 0.147 -0.058
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-0.001 -0.001 0.018 0.005 -0.003 0.008 0.003 0.113 0.027 -0.014 0.055 -0.002 -0.052 0.402 0.282 0.019
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0.005 -0.004 0.007 -0.002 -0.000 0.031 -0.036 0.055 -0.003 0.005 1.687 0.081 0.250 0.096 0.031 -0.125
0.002 -0.005 0.005 -0.000 0.001 0.001 -0.010 -0.002 0.005 0.007 0.081 0.012 0.057 0.027 -0.022 -0.019
0.089 -0.126 -0.008 -0.034 -0.011 0.188 -0.289 -0.052 -0.082 -0.076 0.250 0.057 2.938 -0.606 0.217 -0.864
-0.035 0.041 0.119 0.121 0.050 -0.085 0.138 0.402 0.268 0.125 0.096 0.027 -0.606 3.842 0.130 0.247
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0.020 -0.021 -0.069 -0.073 -0.031 0.026 -0.040 -0.128 -0.082 -0.040 -0.050 -0.008 0.247 -1.188 -0.073 -0.094
-0.022 0.021 -0.049 0.017 0.066 -0.047 0.029 -0.091 0.009 0.136 0.003 0.009 -0.084 -0.073 -1.129 0.034
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.30930 9.30930 9.30930
Ewald 1542.34957 1967.36462 2436.08965 972.61840 -71.48831 -79.94360
Hartree 2924.49357 3365.46557 3639.96022 747.53044 -6.83429 -73.60653
E(xc) -352.60616 -352.63776 -352.06982 0.70985 -0.12836 -0.04989
Local -5454.67932 -6317.59163 -7040.42634 -1695.55089 77.53360 159.88836
n-local -113.81533 -116.92827 -110.18140 3.50427 -3.17342 -0.99238
augment 200.07310 200.15056 197.86314 -1.42520 0.18723 -0.41726
Kinetic 1250.29528 1249.41839 1225.68133 -20.21766 1.46698 -0.52937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.4199926 4.5507701 6.2260727 7.1692254 -2.4365725 4.3493207
in kB 2.5729746 2.1603380 2.9556363 3.4033690 -1.1566878 2.0647061
external PRESSURE = 2.5629830 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
-----------------------------------------------------------------------------------------------
-.311E+02 0.350E+02 -.250E+02 0.332E+02 -.363E+02 0.230E+02 -.151E+01 -.667E+00 0.974E+00 -.620E-03 -.511E-03 -.192E-03
-.526E+02 -.231E+03 0.549E+02 0.446E+02 0.237E+03 -.403E+02 0.769E+01 -.589E+01 -.147E+02 -.247E-03 -.156E-03 -.249E-04
-.117E+03 0.475E+02 -.195E+03 0.128E+03 -.590E+02 0.186E+03 -.101E+02 0.117E+02 0.854E+01 -.109E-03 -.685E-04 0.293E-04
-.132E+03 0.139E+03 0.121E+02 0.147E+03 -.131E+03 0.486E+01 -.152E+02 -.637E+01 -.156E+02 -.364E-03 -.377E-03 0.185E-03
-.242E+03 -.130E+03 0.519E+02 0.246E+03 0.131E+03 -.526E+02 -.320E+01 -.769E+00 0.812E+00 0.174E-03 -.273E-04 0.136E-04
0.760E+02 -.156E+03 0.219E+03 -.776E+02 0.156E+03 -.222E+03 0.167E+01 -.915E+00 0.306E+01 -.190E-03 -.463E-04 -.406E-04
-.143E+03 -.149E+03 -.181E+03 0.144E+03 0.152E+03 0.182E+03 -.146E+01 -.249E+01 -.172E+01 0.703E-04 0.125E-03 0.729E-04
0.963E+02 0.954E+02 -.242E+03 -.985E+02 -.970E+02 0.245E+03 0.189E+01 0.112E+01 -.260E+01 -.158E-03 -.988E-04 0.760E-04
-.105E+03 0.789E+02 0.225E+03 0.105E+03 -.789E+02 -.228E+03 -.541E+00 0.240E+00 0.265E+01 -.983E-04 -.129E-03 0.842E-04
0.359E+02 0.253E+03 -.137E+02 -.383E+02 -.255E+03 0.137E+02 0.202E+01 0.262E+01 -.814E-01 0.433E-05 0.106E-03 0.986E-05
-.778E+02 -.118E+02 -.400E+02 0.806E+02 0.104E+02 0.447E+02 -.276E+01 0.138E+01 -.465E+01 0.474E-04 -.139E-04 0.503E-04
-.693E+02 0.740E+01 0.613E+02 0.719E+02 -.101E+02 -.657E+02 -.242E+01 0.255E+01 0.420E+01 0.398E-04 -.268E-04 -.220E-04
-.431E+02 -.854E+02 0.158E+02 0.440E+02 0.913E+02 -.166E+02 -.855E+00 -.547E+01 0.776E+00 0.315E-04 0.231E-04 0.865E-05
0.575E+01 -.879E+02 0.407E+02 -.525E+01 0.936E+02 -.417E+02 -.457E+00 -.545E+01 0.102E+01 -.369E-04 -.309E-04 0.109E-04
0.768E+02 -.255E+02 0.390E+02 -.828E+02 0.243E+02 -.385E+02 0.567E+01 0.111E+01 -.495E+00 -.555E-04 -.119E-04 0.552E-05
-.124E+02 0.323E+01 0.911E+02 0.143E+02 -.592E+01 -.956E+02 -.179E+01 0.255E+01 0.446E+01 -.306E-04 -.902E-05 0.243E-04
0.885E+02 -.724E+02 -.760E+02 -.925E+02 0.777E+02 0.830E+02 0.367E+01 -.477E+01 -.628E+01 0.286E-05 -.603E-05 -.239E-04
0.777E+02 -.515E+01 0.107E+03 -.883E+02 0.980E+01 -.130E+03 0.527E+01 -.305E+01 0.120E+02 0.120E-04 0.425E-04 -.424E-04
0.227E+01 -.521E+02 -.576E+01 0.122E+02 0.747E+02 0.112E+02 -.733E+01 -.118E+02 -.221E+01 0.458E-04 0.655E-04 0.596E-05
-.723E+02 -.481E+02 -.271E+00 0.768E+02 0.508E+02 -.410E+01 -.390E+01 -.223E+01 0.387E+01 0.316E-04 0.174E-04 0.169E-05
0.178E+02 -.759E+02 -.535E+02 -.213E+02 0.806E+02 0.555E+02 0.306E+01 -.427E+01 -.191E+01 -.161E-04 0.177E-04 -.460E-05
-.581E+02 0.175E+01 -.766E+02 0.614E+02 -.381E+01 0.814E+02 -.304E+01 0.175E+01 -.445E+01 0.211E-04 -.378E-05 -.840E-05
-.231E+02 0.403E+02 -.839E+02 0.263E+02 -.427E+02 0.886E+02 -.289E+01 0.213E+01 -.434E+01 -.742E-05 -.340E-04 -.192E-04
0.476E+02 0.677E+02 -.267E+02 -.508E+02 -.722E+02 0.245E+02 0.299E+01 0.426E+01 0.232E+01 -.174E-04 -.218E-04 0.847E-06
0.589E+02 -.330E+02 -.667E+02 -.630E+02 0.369E+02 0.691E+02 0.359E+01 -.359E+01 -.223E+01 -.337E-04 0.313E-05 -.160E-04
-.556E+02 -.284E+02 0.538E+02 0.585E+02 0.336E+02 -.549E+02 -.279E+01 -.487E+01 0.978E+00 0.188E-04 0.226E-04 0.104E-04
-.598E+02 0.600E+02 0.446E+02 0.635E+02 -.643E+02 -.458E+02 -.355E+01 0.404E+01 0.119E+01 0.675E-05 -.267E-04 0.122E-04
0.343E+02 0.205E+02 0.805E+02 -.384E+02 -.209E+02 -.841E+02 0.406E+01 0.326E+00 0.342E+01 -.435E-04 -.174E-04 0.138E-04
0.564E+02 0.527E+02 0.378E+02 -.612E+02 -.533E+02 -.406E+02 0.469E+01 0.477E+00 0.276E+01 0.863E-04 0.545E-04 0.545E-04
0.147E+02 0.550E+02 -.643E+02 -.161E+02 -.555E+02 0.701E+02 0.128E+01 0.377E+00 -.551E+01 0.284E-04 0.316E-04 -.701E-04
-.352E+02 0.863E+02 0.105E+02 0.385E+02 -.908E+02 -.117E+02 -.317E+01 0.430E+01 0.108E+01 -.541E-04 0.123E-03 0.340E-04
0.394E+03 -.105E+03 0.286E+02 -.399E+03 0.871E+02 -.597E+02 0.562E+01 0.182E+02 0.304E+02 0.457E-04 0.405E-04 -.380E-05
0.256E+03 0.213E+03 -.753E+01 -.263E+03 -.270E+03 0.481E+02 0.459E+01 0.442E+02 -.332E+02 0.162E-03 0.933E-04 -.409E-05
-----------------------------------------------------------------------------------------------
0.922E+01 -.407E+02 0.154E+02 0.568E-13 -.114E-12 -.782E-13 -.921E+01 0.407E+02 -.154E+02 -.125E-02 -.851E-03 0.231E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.19301 7.79343 7.59604 0.591324 -1.947720 -1.065677
8.91836 9.38006 6.54814 -0.367539 0.118764 -0.007119
8.77678 7.74345 9.55003 0.357534 0.243272 -0.407957
8.92588 5.75218 6.55681 0.060742 1.546725 1.337848
10.32820 9.63971 6.44812 0.286174 -0.100430 0.134680
8.20729 9.73065 5.32735 0.074532 -0.082485 0.069060
9.52202 8.83571 10.12919 -0.091136 -0.132937 -0.114527
7.87738 7.16483 10.49608 -0.334749 -0.430703 0.021742
9.31487 5.85000 5.17345 -0.526526 0.273460 0.022562
8.21233 4.52934 6.84356 -0.358355 0.322814 -0.040327
10.85080 9.35582 7.37019 0.107555 -0.027607 0.025138
10.80831 9.12151 5.60336 0.180087 -0.171140 -0.175155
10.49013 10.71198 6.29274 0.090737 0.375533 -0.023857
8.30843 10.80520 5.13207 0.044404 0.311429 0.006863
7.14590 9.51229 5.42933 -0.370217 -0.063323 0.032146
8.58076 9.20841 4.43006 0.111645 -0.141720 -0.129697
5.80110 8.52136 8.16884 -0.350195 0.538951 0.762570
4.59200 6.01768 6.15599 -5.267503 1.604011 -10.659020
5.34309 6.51946 7.02115 7.180102 10.741843 3.251262
10.21889 9.23129 9.41445 0.598262 0.408312 -0.499009
8.91098 9.66309 10.49702 -0.443122 0.419973 0.112752
10.09918 8.48784 10.98545 0.306862 -0.311331 0.395891
8.44250 6.75630 11.33650 0.228606 -0.292785 0.351825
7.30855 6.35556 10.03429 -0.215187 -0.272009 0.038592
7.17060 7.88181 10.92527 -0.430810 0.343201 0.167948
9.84046 6.78506 4.99229 0.195924 0.371441 -0.124340
10.01567 5.03742 4.93941 0.154133 -0.285248 -0.051033
8.46978 5.78144 4.45873 -0.038036 -0.049798 -0.175883
7.27295 4.42350 6.27081 -0.116234 -0.155251 -0.016916
7.96947 4.47018 7.90529 -0.117973 -0.033569 0.300234
8.85847 3.66820 6.61399 0.180277 -0.141392 -0.131203
6.18079 7.99560 7.46793 0.583975 -0.169829 -0.725108
4.91470 5.82296 6.89992 -2.305294 -12.810450 7.315715
-----------------------------------------------------------------------------------
total drift: 0.010865 -0.010295 0.007935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -169.9583791818 eV
energy without entropy= -169.9699749968 energy(sigma->0) = -169.96224445
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.2 %
volume of typ 3: 0.3 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.912 0.937 10.064 11.913
2 0.961 2.152 0.022 3.136
3 0.958 2.166 0.023 3.148
4 0.978 2.078 0.022 3.078
5 0.672 1.493 0.037 2.202
6 0.671 1.490 0.036 2.197
7 0.674 1.507 0.038 2.219
8 0.674 1.504 0.039 2.217
9 0.673 1.489 0.037 2.199
10 0.673 1.488 0.036 2.197
11 0.167 0.002 0.000 0.169
12 0.167 0.002 0.000 0.169
13 0.167 0.002 0.000 0.170
14 0.167 0.002 0.000 0.169
15 0.168 0.002 0.000 0.170
16 0.167 0.002 0.000 0.169
17 0.161 0.006 0.000 0.168
18 0.214 0.012 0.001 0.227
19 0.214 0.013 0.001 0.228
20 0.172 0.002 0.000 0.175
21 0.169 0.002 0.000 0.171
22 0.169 0.002 0.000 0.171
23 0.168 0.002 0.000 0.171
24 0.168 0.002 0.000 0.170
25 0.169 0.002 0.000 0.171
26 0.169 0.002 0.000 0.172
27 0.166 0.002 0.000 0.168
28 0.166 0.002 0.000 0.168
29 0.165 0.002 0.000 0.168
30 0.168 0.002 0.000 0.171
31 0.166 0.002 0.000 0.168
32 1.256 2.894 0.009 4.159
33 1.258 3.130 0.027 4.415
--------------------------------------------------
tot 13.97 22.40 10.39 46.76
total amount of memory used by VASP MPI-rank0 235783. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4400. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 513. kBytes
wavefun : 19730. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 49.853
User time (sec): 43.578
System time (sec): 6.274
Elapsed time (sec): 50.151
Maximum memory used (kb): 788776.
Average memory used (kb): N/A
Minor page faults: 227512
Major page faults: 0
Voluntary context switches: 4561