./iterations/neb0_image05_iter15_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
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 2024.09.26 22:09:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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!!)
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 0.280 0.467 0.521- 4 1.74 5 1.76 6 1.76
2 0.754 0.486 0.550- 8 1.74 9 1.75 7 1.75
3 0.601 0.444 0.417- 28 1.02 29 1.02 7 1.71
4 0.349 0.581 0.541- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.165 0.477 0.497- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.325 0.331 0.526- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.714 0.469 0.414- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.857 0.548 0.577- 23 1.49 22 1.50 24 1.50 2 1.74
9 0.689 0.436 0.660- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.422 0.601 0.438- 19 0.97 4 1.67
11 0.290 0.681 0.555- 4 1.49
12 0.408 0.562 0.639- 4 1.49
13 0.141 0.598 0.494- 5 1.49
14 0.114 0.420 0.587- 5 1.49
15 0.141 0.424 0.388- 5 1.49
16 0.387 0.311 0.431- 6 1.49
17 0.249 0.251 0.518- 6 1.49
18 0.375 0.314 0.632- 6 1.49
19 0.399 0.623 0.366- 10 0.97
20 0.739 0.572 0.350- 7 1.50
21 0.755 0.370 0.359- 7 1.50
22 0.901 0.570 0.468- 8 1.50
23 0.915 0.472 0.644- 8 1.49
24 0.848 0.655 0.639- 8 1.50
25 0.606 0.501 0.679- 9 1.49
26 0.746 0.447 0.762- 9 1.50
27 0.665 0.316 0.645- 9 1.49
28 0.576 0.372 0.384- 3 1.02
29 0.554 0.503 0.426- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.280126740 0.466555900 0.520964490
0.753570120 0.486474200 0.549771960
0.601475450 0.444106090 0.416683600
0.348956450 0.581322130 0.541182370
0.164997020 0.477197910 0.496747860
0.325155640 0.331411250 0.525778380
0.714015550 0.469084710 0.413557770
0.856708230 0.547680010 0.576900940
0.689057720 0.435950210 0.660218700
0.422202760 0.600623910 0.438196520
0.290350020 0.680818030 0.554555650
0.407994560 0.562225120 0.638761490
0.140711250 0.597668700 0.493936370
0.113802820 0.419896660 0.586721250
0.140612640 0.424427320 0.388123570
0.387364080 0.310674850 0.430758280
0.249256630 0.251270480 0.518018490
0.374716990 0.313595040 0.632102350
0.398802200 0.622552420 0.365943840
0.738991940 0.571869380 0.350415450
0.755084340 0.369559440 0.358961660
0.901467320 0.570415150 0.467883870
0.915086420 0.472158080 0.643861100
0.847944260 0.655079540 0.639172940
0.605726780 0.501443950 0.678526250
0.745625330 0.446771690 0.762492570
0.664851910 0.316157830 0.645306140
0.576259920 0.372494950 0.384429720
0.553518860 0.503483410 0.426446970
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; 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
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 = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 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 = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
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 15
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.28012674 0.46655590 0.52096449
0.75357012 0.48647420 0.54977196
0.60147545 0.44410609 0.41668360
0.34895645 0.58132213 0.54118237
0.16499702 0.47719791 0.49674786
0.32515564 0.33141125 0.52577838
0.71401555 0.46908471 0.41355777
0.85670823 0.54768001 0.57690094
0.68905772 0.43595021 0.66021870
0.42220276 0.60062391 0.43819652
0.29035002 0.68081803 0.55455565
0.40799456 0.56222512 0.63876149
0.14071125 0.59766870 0.49393637
0.11380282 0.41989666 0.58672125
0.14061264 0.42442732 0.38812357
0.38736408 0.31067485 0.43075828
0.24925663 0.25127048 0.51801849
0.37471699 0.31359504 0.63210235
0.39880220 0.62255242 0.36594384
0.73899194 0.57186938 0.35041545
0.75508434 0.36955944 0.35896166
0.90146732 0.57041515 0.46788387
0.91508642 0.47215808 0.64386110
0.84794426 0.65507954 0.63917294
0.60572678 0.50144395 0.67852625
0.74562533 0.44677169 0.76249257
0.66485191 0.31615783 0.64530614
0.57625992 0.37249495 0.38442972
0.55351886 0.50348341 0.42644697
position of ions in cartesian coordinates (Angst):
4.20190110 5.59867080 6.25157388
11.30355180 5.83769040 6.59726352
9.02213175 5.32927308 5.00020320
5.23434675 6.97586556 6.49418844
2.47495530 5.72637492 5.96097432
4.87733460 3.97693500 6.30934056
10.71023325 5.62901652 4.96269324
12.85062345 6.57216012 6.92281128
10.33586580 5.23140252 7.92262440
6.33304140 7.20748692 5.25835824
4.35525030 8.16981636 6.65466780
6.11991840 6.74670144 7.66513788
2.11066875 7.17202440 5.92723644
1.70704230 5.03875992 7.04065500
2.10918960 5.09312784 4.65748284
5.81046120 3.72809820 5.16909936
3.73884945 3.01524576 6.21622188
5.62075485 3.76314048 7.58522820
5.98203300 7.47062904 4.39132608
11.08487910 6.86243256 4.20498540
11.32626510 4.43471328 4.30753992
13.52200980 6.84498180 5.61460644
13.72629630 5.66589696 7.72633320
12.71916390 7.86095448 7.67007528
9.08590170 6.01732740 8.14231500
11.18437995 5.36126028 9.14991084
9.97277865 3.79389396 7.74367368
8.64389880 4.46993940 4.61315664
8.30278290 6.04180092 5.11736364
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2435
Maximum index for augmentation-charges 4333 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4045113E+03 (-0.1590961E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3312.62968008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53769147
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01998001
eigenvalues EBANDS = -342.10973369
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.51132811 eV
energy without entropy = 404.53130812 energy(sigma->0) = 404.51798812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4176110E+03 (-0.3987936E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3312.62968008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53769147
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00289949
eigenvalues EBANDS = -759.74360766
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.09966636 eV
energy without entropy = -13.10256585 energy(sigma->0) = -13.10063285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1271275E+03 (-0.1264787E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3312.62968008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53769147
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01480219
eigenvalues EBANDS = -886.88301517
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.22717117 eV
energy without entropy = -140.24197335 energy(sigma->0) = -140.23210523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8759398E+01 (-0.8740091E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3312.62968008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53769147
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01942108
eigenvalues EBANDS = -895.64703199
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98656910 eV
energy without entropy = -149.00599018 energy(sigma->0) = -148.99304279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2414502E+00 (-0.2413350E+00)
number of electron 63.9999988 magnetization
augmentation part 1.0279624 magnetization
Broyden mixing:
rms(total) = 0.24772E+01 rms(broyden)= 0.24760E+01
rms(prec ) = 0.27909E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3312.62968008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53769147
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01972902
eigenvalues EBANDS = -895.88879013
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22801930 eV
energy without entropy = -149.24774832 energy(sigma->0) = -149.23459564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1237511E+02 (-0.3729005E+01)
number of electron 63.9999988 magnetization
augmentation part 0.5839514 magnetization
Broyden mixing:
rms(total) = 0.13077E+01 rms(broyden)= 0.13074E+01
rms(prec ) = 0.14001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
1.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3426.03408781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.37775591
PAW double counting = 3165.23216093 -3066.53127716
entropy T*S EENTRO = 0.02583163
eigenvalues EBANDS = -776.63693217
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.85290837 eV
energy without entropy = -136.87873999 energy(sigma->0) = -136.86151891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1458092E+01 (-0.4750928E+00)
number of electron 63.9999988 magnetization
augmentation part 0.4620848 magnetization
Broyden mixing:
rms(total) = 0.60035E+00 rms(broyden)= 0.60015E+00
rms(prec ) = 0.66272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
1.2543 1.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3470.19308483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.13803900
PAW double counting = 5302.03893825 -5203.82082345
entropy T*S EENTRO = 0.02242743
eigenvalues EBANDS = -734.29395265
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.39481595 eV
energy without entropy = -135.41724338 energy(sigma->0) = -135.40229176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6292873E+00 (-0.9325298E-01)
number of electron 63.9999988 magnetization
augmentation part 0.4933554 magnetization
Broyden mixing:
rms(total) = 0.20900E+00 rms(broyden)= 0.20897E+00
rms(prec ) = 0.24975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.2265 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3490.83511612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.99603708
PAW double counting = 6195.80459778 -6097.78716641
entropy T*S EENTRO = 0.01953510
eigenvalues EBANDS = -714.67705635
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.76552862 eV
energy without entropy = -134.78506372 energy(sigma->0) = -134.77204032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1565698E+00 (-0.2868556E-01)
number of electron 63.9999989 magnetization
augmentation part 0.4985561 magnetization
Broyden mixing:
rms(total) = 0.59538E-01 rms(broyden)= 0.59491E-01
rms(prec ) = 0.95399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
2.2095 1.1538 1.1538 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3512.32980566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.49266928
PAW double counting = 6658.10508288 -6560.22535918
entropy T*S EENTRO = 0.01825565
eigenvalues EBANDS = -694.38344212
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60895884 eV
energy without entropy = -134.62721449 energy(sigma->0) = -134.61504406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1981615E-01 (-0.4856075E-02)
number of electron 63.9999989 magnetization
augmentation part 0.4926241 magnetization
Broyden mixing:
rms(total) = 0.40330E-01 rms(broyden)= 0.40312E-01
rms(prec ) = 0.68708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
2.0088 2.0088 0.9589 1.1700 1.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3519.38267798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.76493939
PAW double counting = 6655.76457477 -6557.87732796
entropy T*S EENTRO = 0.01770829
eigenvalues EBANDS = -687.58999950
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58914269 eV
energy without entropy = -134.60685098 energy(sigma->0) = -134.59504545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.9520727E-02 (-0.9764670E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4920951 magnetization
Broyden mixing:
rms(total) = 0.16951E-01 rms(broyden)= 0.16946E-01
rms(prec ) = 0.42807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.4934 2.4934 1.0061 1.0061 1.1256 1.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3524.97276381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.91292694
PAW double counting = 6617.02183570 -6519.10064798
entropy T*S EENTRO = 0.01884985
eigenvalues EBANDS = -682.17346297
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57962196 eV
energy without entropy = -134.59847181 energy(sigma->0) = -134.58590524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.5448828E-02 (-0.7743020E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4920143 magnetization
Broyden mixing:
rms(total) = 0.12833E-01 rms(broyden)= 0.12831E-01
rms(prec ) = 0.27833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
2.9945 2.5643 0.9562 1.2199 1.2199 1.1682 1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3531.47729526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.11679525
PAW double counting = 6604.70474360 -6506.76619493
entropy T*S EENTRO = 0.01874451
eigenvalues EBANDS = -675.88460662
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57417313 eV
energy without entropy = -134.59291765 energy(sigma->0) = -134.58042131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4632973E-02 (-0.6365883E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4914288 magnetization
Broyden mixing:
rms(total) = 0.10333E-01 rms(broyden)= 0.10328E-01
rms(prec ) = 0.17417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6943
3.6577 2.3225 2.3225 0.9596 1.0843 1.0843 1.0617 1.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3535.69835681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17286027
PAW double counting = 6579.52494204 -6481.57359989
entropy T*S EENTRO = 0.01792116
eigenvalues EBANDS = -671.73621318
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57880611 eV
energy without entropy = -134.59672727 energy(sigma->0) = -134.58477983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6313889E-02 (-0.2383816E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4921360 magnetization
Broyden mixing:
rms(total) = 0.50329E-02 rms(broyden)= 0.50300E-02
rms(prec ) = 0.90160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8360
5.0494 2.6377 2.2520 1.2336 1.2336 0.9830 0.9830 1.0760 1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3537.96626127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20863851
PAW double counting = 6585.05076879 -6487.09995305
entropy T*S EENTRO = 0.01840104
eigenvalues EBANDS = -669.51035434
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58512000 eV
energy without entropy = -134.60352104 energy(sigma->0) = -134.59125368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4489103E-02 (-0.1155107E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4925057 magnetization
Broyden mixing:
rms(total) = 0.47423E-02 rms(broyden)= 0.47398E-02
rms(prec ) = 0.70424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7802
5.4864 2.5817 2.2782 1.2064 1.2064 0.9711 1.0202 1.0202 1.0157 1.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3538.75253334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20143438
PAW double counting = 6581.18464800 -6483.23334639
entropy T*S EENTRO = 0.01866288
eigenvalues EBANDS = -668.72211494
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58960910 eV
energy without entropy = -134.60827198 energy(sigma->0) = -134.59583006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3223340E-02 (-0.2995032E-04)
number of electron 63.9999989 magnetization
augmentation part 0.4923037 magnetization
Broyden mixing:
rms(total) = 0.23875E-02 rms(broyden)= 0.23868E-02
rms(prec ) = 0.44106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
6.5681 3.0462 2.2548 2.1918 1.2552 1.2552 1.0525 1.0525 1.0599 0.9190
0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3538.86304983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19456317
PAW double counting = 6585.35991877 -6487.40903015
entropy T*S EENTRO = 0.01844215
eigenvalues EBANDS = -668.60731685
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59283244 eV
energy without entropy = -134.61127458 energy(sigma->0) = -134.59897982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4191286E-02 (-0.5648480E-04)
number of electron 63.9999989 magnetization
augmentation part 0.4920671 magnetization
Broyden mixing:
rms(total) = 0.19551E-02 rms(broyden)= 0.19542E-02
rms(prec ) = 0.27854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
7.1793 3.4707 2.3542 2.3542 1.0084 1.0084 1.1787 1.1787 1.0359 0.9343
1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3539.03252819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18324786
PAW double counting = 6589.67490720 -6491.72498450
entropy T*S EENTRO = 0.01836465
eigenvalues EBANDS = -668.42967105
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59702373 eV
energy without entropy = -134.61538838 energy(sigma->0) = -134.60314528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9600878E-03 (-0.6300986E-05)
number of electron 63.9999989 magnetization
augmentation part 0.4918893 magnetization
Broyden mixing:
rms(total) = 0.16747E-02 rms(broyden)= 0.16744E-02
rms(prec ) = 0.22289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0129
7.7103 3.4907 2.3531 2.3531 1.0710 1.0710 1.4270 1.4270 1.2257 1.2257
0.9460 0.9460 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3539.10417362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18336480
PAW double counting = 6589.30933603 -6491.35998398
entropy T*S EENTRO = 0.01843339
eigenvalues EBANDS = -668.35860074
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59798381 eV
energy without entropy = -134.61641720 energy(sigma->0) = -134.60412828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.9132648E-03 (-0.1284743E-04)
number of electron 63.9999989 magnetization
augmentation part 0.4920069 magnetization
Broyden mixing:
rms(total) = 0.12502E-02 rms(broyden)= 0.12493E-02
rms(prec ) = 0.15632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0522
8.0150 4.2026 2.5472 2.5272 1.9157 1.0481 1.0481 1.1932 1.1932 1.1842
0.9426 0.9426 0.9853 0.9853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3539.10838994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18241479
PAW double counting = 6585.68189512 -6487.73200987
entropy T*S EENTRO = 0.01852628
eigenvalues EBANDS = -668.35497376
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59889708 eV
energy without entropy = -134.61742336 energy(sigma->0) = -134.60507250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3130079E-03 (-0.2397765E-05)
number of electron 63.9999989 magnetization
augmentation part 0.4920786 magnetization
Broyden mixing:
rms(total) = 0.96576E-03 rms(broyden)= 0.96558E-03
rms(prec ) = 0.11252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0368
8.0950 4.6820 2.7355 2.4104 1.9625 1.1168 1.1168 1.1234 1.1234 1.2378
1.2378 0.9755 0.9454 0.9454 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3539.10583510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18194646
PAW double counting = 6585.60060963 -6487.65041593
entropy T*S EENTRO = 0.01847841
eigenvalues EBANDS = -668.35763385
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59921009 eV
energy without entropy = -134.61768849 energy(sigma->0) = -134.60536956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8788239E-04 (-0.1514574E-05)
number of electron 63.9999989 magnetization
augmentation part 0.4920838 magnetization
Broyden mixing:
rms(total) = 0.39635E-03 rms(broyden)= 0.39575E-03
rms(prec ) = 0.49943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0650
8.3465 5.1932 2.8294 2.3975 1.6452 1.5838 1.5838 1.1168 1.1168 1.1047
1.1047 0.9223 0.9870 0.9870 1.0610 1.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3539.11099265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18213077
PAW double counting = 6585.93991714 -6487.98959973
entropy T*S EENTRO = 0.01844698
eigenvalues EBANDS = -668.35284079
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59929797 eV
energy without entropy = -134.61774494 energy(sigma->0) = -134.60544696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7927363E-04 (-0.4417952E-06)
number of electron 63.9999989 magnetization
augmentation part 0.4920444 magnetization
Broyden mixing:
rms(total) = 0.18740E-03 rms(broyden)= 0.18724E-03
rms(prec ) = 0.25164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0786
8.6944 5.6338 3.0506 2.4989 1.9352 1.7263 1.1304 1.1304 1.0825 1.0825
1.2912 1.1697 1.1697 0.9862 0.9862 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3539.11844190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18235787
PAW double counting = 6586.41019974 -6488.46003798
entropy T*S EENTRO = 0.01844094
eigenvalues EBANDS = -668.34553622
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59937724 eV
energy without entropy = -134.61781818 energy(sigma->0) = -134.60552422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3272063E-04 (-0.2458037E-06)
number of electron 63.9999989 magnetization
augmentation part 0.4920058 magnetization
Broyden mixing:
rms(total) = 0.20301E-03 rms(broyden)= 0.20294E-03
rms(prec ) = 0.23990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0712
8.6882 5.8664 3.1595 2.5542 2.1782 1.3880 1.3880 1.1340 1.1340 1.2238
1.2238 1.2855 1.2855 0.9616 0.9616 0.9408 0.9546 0.9546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3539.12363242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18249531
PAW double counting = 6586.37431740 -6488.42416927
entropy T*S EENTRO = 0.01844491
eigenvalues EBANDS = -668.34050621
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59940996 eV
energy without entropy = -134.61785488 energy(sigma->0) = -134.60555827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1427915E-04 (-0.1217214E-06)
number of electron 63.9999989 magnetization
augmentation part 0.4920235 magnetization
Broyden mixing:
rms(total) = 0.10967E-03 rms(broyden)= 0.10959E-03
rms(prec ) = 0.13350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1356
8.9280 6.4150 3.5462 2.7238 2.4878 1.7007 1.4804 1.4804 1.1416 1.1416
1.1409 1.1409 1.2064 1.2064 1.2126 0.9039 0.9039 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3539.11685932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18209039
PAW double counting = 6586.12337540 -6488.17313002
entropy T*S EENTRO = 0.01845816
eigenvalues EBANDS = -668.34699915
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59942424 eV
energy without entropy = -134.61788240 energy(sigma->0) = -134.60557696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1374185E-04 (-0.1441566E-06)
number of electron 63.9999989 magnetization
augmentation part 0.4920487 magnetization
Broyden mixing:
rms(total) = 0.14627E-03 rms(broyden)= 0.14623E-03
rms(prec ) = 0.16430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1062
9.1147 6.5134 3.8980 2.7342 2.4040 1.7174 1.7174 1.1338 1.1338 1.1061
1.1061 1.3941 1.1578 1.1578 1.0164 0.9529 0.9653 0.9653 0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3539.11891712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18208103
PAW double counting = 6586.30396777 -6488.35376828
entropy T*S EENTRO = 0.01845872
eigenvalues EBANDS = -668.34490040
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59943798 eV
energy without entropy = -134.61789670 energy(sigma->0) = -134.60559089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1209948E-05 (-0.2802478E-07)
number of electron 63.9999989 magnetization
augmentation part 0.4920487 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1799.06764887
-Hartree energ DENC = -3539.12149557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18219657
PAW double counting = 6586.35350869 -6488.40336010
entropy T*S EENTRO = 0.01845684
eigenvalues EBANDS = -668.34238593
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59943919 eV
energy without entropy = -134.61789603 energy(sigma->0) = -134.60559147
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.4298 2 -71.8760 3 -72.0455 4 -93.3472 5 -92.9907
6 -93.0741 7 -92.6681 8 -92.6308 9 -92.5630 10 -80.2701
11 -40.2158 12 -40.1358 13 -40.2180 14 -40.0688 15 -40.0810
16 -40.1983 17 -40.3278 18 -40.2070 19 -44.5746 20 -39.6027
21 -39.6176 22 -39.8898 23 -39.7782 24 -39.7566 25 -39.6729
26 -39.7357 27 -39.7246 28 -42.7832 29 -42.5189
E-fermi : -5.0135 XC(G=0): -1.8693 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6223 2.00000
2 -20.2412 2.00000
3 -20.1828 2.00000
4 -19.5204 2.00000
5 -13.6061 2.00000
6 -13.0460 2.00000
7 -12.6874 2.00000
8 -12.6344 2.00000
9 -12.2327 2.00000
10 -11.2907 2.00000
11 -11.1213 2.00000
12 -10.7991 2.00000
13 -9.4026 2.00000
14 -9.2674 2.00000
15 -9.1299 2.00000
16 -8.8434 2.00000
17 -8.7914 2.00000
18 -8.3514 2.00000
19 -8.2578 2.00000
20 -7.9583 2.00000
21 -7.8596 2.00000
22 -7.6656 2.00000
23 -7.4605 2.00000
24 -7.3009 2.00000
25 -7.2716 2.00000
26 -7.1954 2.00000
27 -7.1201 2.00000
28 -6.9626 2.00000
29 -6.9279 2.00000
30 -5.8681 2.00000
31 -5.3811 2.02599
32 -5.1713 1.97443
33 -0.6164 -0.00000
34 -0.3478 -0.00000
35 -0.0789 -0.00000
36 0.0842 -0.00000
37 0.2338 -0.00000
38 0.4116 0.00000
39 0.5094 0.00000
40 0.6669 0.00000
41 0.7171 0.00000
42 0.7717 0.00000
43 0.8996 0.00000
44 0.9324 0.00000
45 1.0349 0.00000
46 1.1153 0.00000
47 1.2024 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6221 2.00000
2 -20.2412 2.00000
3 -20.1828 2.00000
4 -19.5204 2.00000
5 -13.6061 2.00000
6 -13.0460 2.00000
7 -12.6874 2.00000
8 -12.6344 2.00000
9 -12.2325 2.00000
10 -11.2905 2.00000
11 -11.1211 2.00000
12 -10.7989 2.00000
13 -9.4025 2.00000
14 -9.2672 2.00000
15 -9.1299 2.00000
16 -8.8433 2.00000
17 -8.7912 2.00000
18 -8.3513 2.00000
19 -8.2577 2.00000
20 -7.9583 2.00000
21 -7.8597 2.00000
22 -7.6656 2.00000
23 -7.4603 2.00000
24 -7.3006 2.00000
25 -7.2715 2.00000
26 -7.1954 2.00000
27 -7.1200 2.00000
28 -6.9627 2.00000
29 -6.9278 2.00000
30 -5.8679 2.00000
31 -5.3808 2.02612
32 -5.1711 1.97403
33 -0.6248 -0.00000
34 -0.2676 -0.00000
35 -0.0505 -0.00000
36 0.1102 -0.00000
37 0.1676 -0.00000
38 0.4486 0.00000
39 0.5005 0.00000
40 0.6989 0.00000
41 0.7756 0.00000
42 0.7997 0.00000
43 0.8597 0.00000
44 0.9056 0.00000
45 0.9719 0.00000
46 1.0245 0.00000
47 1.1485 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6222 2.00000
2 -20.2412 2.00000
3 -20.1828 2.00000
4 -19.5204 2.00000
5 -13.6060 2.00000
6 -13.0460 2.00000
7 -12.6874 2.00000
8 -12.6344 2.00000
9 -12.2325 2.00000
10 -11.2906 2.00000
11 -11.1212 2.00000
12 -10.7990 2.00000
13 -9.4025 2.00000
14 -9.2673 2.00000
15 -9.1299 2.00000
16 -8.8432 2.00000
17 -8.7912 2.00000
18 -8.3514 2.00000
19 -8.2577 2.00000
20 -7.9582 2.00000
21 -7.8595 2.00000
22 -7.6656 2.00000
23 -7.4604 2.00000
24 -7.3008 2.00000
25 -7.2715 2.00000
26 -7.1954 2.00000
27 -7.1202 2.00000
28 -6.9626 2.00000
29 -6.9279 2.00000
30 -5.8676 2.00000
31 -5.3806 2.02619
32 -5.1710 1.97369
33 -0.6250 -0.00000
34 -0.3398 -0.00000
35 0.0015 -0.00000
36 0.1145 -0.00000
37 0.2525 -0.00000
38 0.3851 0.00000
39 0.5266 0.00000
40 0.5840 0.00000
41 0.6903 0.00000
42 0.7503 0.00000
43 0.8574 0.00000
44 1.0264 0.00000
45 1.0309 0.00000
46 1.1242 0.00000
47 1.1547 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6221 2.00000
2 -20.2412 2.00000
3 -20.1828 2.00000
4 -19.5204 2.00000
5 -13.6059 2.00000
6 -13.0459 2.00000
7 -12.6873 2.00000
8 -12.6344 2.00000
9 -12.2325 2.00000
10 -11.2904 2.00000
11 -11.1210 2.00000
12 -10.7988 2.00000
13 -9.4024 2.00000
14 -9.2671 2.00000
15 -9.1298 2.00000
16 -8.8431 2.00000
17 -8.7912 2.00000
18 -8.3513 2.00000
19 -8.2576 2.00000
20 -7.9582 2.00000
21 -7.8597 2.00000
22 -7.6656 2.00000
23 -7.4603 2.00000
24 -7.3006 2.00000
25 -7.2714 2.00000
26 -7.1954 2.00000
27 -7.1202 2.00000
28 -6.9626 2.00000
29 -6.9279 2.00000
30 -5.8676 2.00000
31 -5.3805 2.02623
32 -5.1709 1.97331
33 -0.6319 -0.00000
34 -0.2749 -0.00000
35 0.0183 -0.00000
36 0.1702 -0.00000
37 0.2176 -0.00000
38 0.4276 0.00000
39 0.5117 0.00000
40 0.5890 0.00000
41 0.7275 0.00000
42 0.8076 0.00000
43 0.8745 0.00000
44 0.9358 0.00000
45 0.9998 0.00000
46 1.0221 0.00000
47 1.0701 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
13.799 16.568 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.568 19.893 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.150 -0.002 -0.001 -9.875 -0.004 -0.002
-0.000 -0.000 -0.002 -7.101 -0.008 -0.004 -9.798 -0.013
-0.000 -0.000 -0.001 -0.008 -7.149 -0.002 -0.013 -9.874
0.000 0.001 -9.875 -0.004 -0.002 -12.982 -0.006 -0.002
0.000 0.000 -0.004 -9.798 -0.013 -0.006 -12.863 -0.020
-0.000 -0.000 -0.002 -0.013 -9.874 -0.002 -0.020 -12.982
total augmentation occupancy for first ion, spin component: 1
7.507 -3.433 -0.017 -0.001 0.018 0.003 -0.001 -0.007
-3.433 1.646 0.026 0.005 -0.011 -0.003 0.001 0.004
-0.017 0.026 2.359 0.014 0.023 -0.432 -0.008 -0.006
-0.001 0.005 0.014 2.058 0.055 -0.009 -0.243 -0.033
0.018 -0.011 0.023 0.055 2.350 -0.006 -0.033 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.007 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2179.29821 -186.54320 -193.68929 185.52293 -67.50269 23.30083
Hartree 2515.29143 523.76160 500.07592 97.47932 -52.26173 15.20065
E(xc) -230.18903 -230.84594 -230.79156 0.17337 -0.01994 0.11973
Local -5334.52601 -991.52365 -959.98936 -279.41079 120.10030 -33.43167
n-local 108.89932 106.64014 104.39150 1.39647 0.63835 0.34382
augment -20.35522 -20.06446 -20.89968 0.07591 0.22719 -0.27584
Kinetic 772.64358 789.85615 792.23494 -5.13509 -1.21223 -5.22922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4684332 -3.2500565 -3.1982382 0.1021220 -0.0307554 0.0283082
in kB -2.5727060 -2.4107254 -2.3722892 0.0757489 -0.0228128 0.0209976
external PRESSURE = -2.4519069 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.588E+02 0.237E+02 -.187E+02 -.589E+02 -.224E+02 0.190E+02 0.485E-01 -.132E+01 -.344E+00 -.118E-03 -.468E-04 0.188E-04
-.548E+02 -.957E+01 -.280E+02 0.541E+02 0.100E+02 0.268E+02 0.778E+00 -.444E+00 0.124E+01 0.895E-04 0.437E-05 0.689E-04
0.253E+02 0.430E+02 0.666E+02 -.192E+02 -.427E+02 -.600E+02 -.613E+01 -.272E+00 -.658E+01 -.292E-04 -.944E-05 -.151E-03
0.296E+02 -.952E+02 -.101E+03 -.303E+02 0.963E+02 0.103E+03 0.656E+00 -.108E+01 -.252E+01 -.278E-03 0.485E-04 0.260E-03
0.119E+03 -.348E+01 0.200E+02 -.122E+03 0.391E+01 -.204E+02 0.249E+01 -.427E+00 0.379E+00 -.110E-03 0.864E-05 0.922E-05
-.107E+02 0.139E+03 -.138E+02 0.113E+02 -.141E+03 0.140E+02 -.576E+00 0.211E+01 -.236E+00 -.414E-04 -.116E-03 0.278E-04
-.717E+02 0.146E+01 0.120E+03 0.714E+02 -.184E+01 -.122E+03 0.240E+00 0.385E+00 0.222E+01 -.164E-03 -.533E-04 -.418E-03
-.107E+03 -.602E+02 -.333E+02 0.109E+03 0.609E+02 0.335E+02 -.183E+01 -.663E+00 -.116E+00 0.394E-03 0.161E-03 0.118E-03
0.294E+02 0.479E+02 -.127E+03 -.300E+02 -.485E+02 0.129E+03 0.559E+00 0.641E+00 -.235E+01 -.162E-03 -.104E-03 0.372E-03
-.712E+02 -.112E+03 0.808E+02 0.105E+03 0.106E+03 -.676E+02 -.343E+02 0.586E+01 -.132E+02 -.338E-03 0.105E-03 -.110E-03
0.227E+02 -.463E+02 -.139E+02 -.245E+02 0.488E+02 0.142E+02 0.183E+01 -.251E+01 -.358E+00 -.215E-04 0.634E-05 0.995E-05
-.155E+02 -.790E+01 -.473E+02 0.174E+02 0.742E+01 0.498E+02 -.191E+01 0.476E+00 -.252E+01 -.298E-04 0.933E-05 0.105E-04
0.223E+02 -.363E+02 0.389E+01 -.231E+02 0.393E+02 -.396E+01 0.788E+00 -.299E+01 0.659E-01 -.266E-05 -.753E-05 0.503E-05
0.256E+02 0.174E+02 -.262E+02 -.272E+02 -.188E+02 0.284E+02 0.161E+01 0.142E+01 -.223E+01 0.490E-05 0.775E-05 -.111E-04
0.206E+02 0.154E+02 0.368E+02 -.213E+02 -.167E+02 -.395E+02 0.774E+00 0.129E+01 0.267E+01 -.653E-05 0.745E-05 0.295E-04
-.136E+02 0.289E+02 0.286E+02 0.155E+02 -.294E+02 -.309E+02 -.190E+01 0.517E+00 0.233E+01 -.223E-04 -.149E-04 0.750E-05
0.237E+02 0.410E+02 0.558E+00 -.260E+02 -.430E+02 -.740E+00 0.232E+01 0.202E+01 0.185E+00 0.682E-05 0.395E-05 0.108E-04
-.125E+02 0.244E+02 -.367E+02 0.140E+02 -.249E+02 0.393E+02 -.154E+01 0.451E+00 -.265E+01 -.220E-04 -.247E-04 0.195E-05
0.283E+02 -.399E+02 0.969E+02 -.310E+02 0.421E+02 -.104E+03 0.275E+01 -.225E+01 0.745E+01 -.124E-03 0.806E-04 -.243E-03
-.149E+02 -.343E+02 0.359E+02 0.156E+02 0.368E+02 -.375E+02 -.757E+00 -.251E+01 0.157E+01 0.101E-04 -.160E-04 -.409E-04
-.236E+02 0.354E+02 0.314E+02 0.249E+02 -.378E+02 -.327E+02 -.128E+01 0.243E+01 0.135E+01 0.877E-06 0.210E-04 -.360E-04
-.255E+02 -.156E+02 0.278E+02 0.268E+02 0.161E+02 -.304E+02 -.138E+01 -.576E+00 0.265E+01 0.322E-04 0.670E-05 -.309E-05
-.275E+02 0.164E+02 -.247E+02 0.293E+02 -.183E+02 0.264E+02 -.179E+01 0.185E+01 -.164E+01 0.274E-04 0.144E-04 0.160E-04
-.817E+01 -.396E+02 -.222E+02 0.791E+01 0.422E+02 0.237E+02 0.264E+00 -.263E+01 -.152E+01 0.299E-04 -.516E-05 0.238E-04
0.235E+02 -.159E+02 -.285E+02 -.260E+02 0.175E+02 0.289E+02 0.257E+01 -.161E+01 -.444E+00 0.103E-04 -.720E-05 0.365E-04
-.150E+02 0.349E+01 -.448E+02 0.167E+02 -.325E+01 0.473E+02 -.168E+01 -.236E+00 -.250E+01 -.433E-05 0.562E-05 0.389E-04
0.575E+01 0.448E+02 -.144E+02 -.650E+01 -.478E+02 0.141E+02 0.753E+00 0.294E+01 0.366E+00 -.780E-05 0.102E-04 0.332E-04
0.268E+02 0.731E+02 0.406E+02 -.295E+02 -.793E+02 -.433E+02 0.270E+01 0.615E+01 0.272E+01 0.290E-04 0.769E-04 0.104E-04
0.386E+02 -.436E+02 0.478E+01 -.437E+02 0.487E+02 -.390E+01 0.514E+01 -.505E+01 -.869E+00 0.889E-04 -.851E-04 -.322E-04
-----------------------------------------------------------------------------------------------
0.288E+02 -.397E+01 0.148E+02 -.782E-13 0.426E-13 0.711E-13 -.288E+02 0.397E+01 -.148E+02 -.757E-03 0.869E-04 0.631E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.20190 5.59867 6.25157 0.002731 -0.004275 -0.010633
11.30355 5.83769 6.59726 -0.006023 0.000619 -0.010452
9.02213 5.32927 5.00020 -0.002203 -0.027037 -0.009713
5.23435 6.97587 6.49419 0.010534 0.000600 0.009804
2.47496 5.72637 5.96097 0.002663 0.003123 -0.002566
4.87733 3.97694 6.30934 0.003209 -0.001322 -0.000028
10.71023 5.62902 4.96269 -0.006982 0.004474 -0.001037
12.85062 6.57216 6.92281 -0.000265 0.001129 -0.001174
10.33587 5.23140 7.92262 -0.004644 -0.000610 0.006641
6.33304 7.20749 5.25836 -0.013761 -0.010533 -0.006919
4.35525 8.16982 6.65467 0.012043 -0.005055 -0.006907
6.11992 6.74670 7.66514 0.010615 -0.005375 0.010562
2.11067 7.17202 5.92724 0.001296 0.009073 -0.006375
1.70704 5.03876 7.04065 -0.005954 0.002002 0.003946
2.10919 5.09313 4.65748 0.002635 -0.000869 -0.002983
5.81046 3.72810 5.16910 -0.001819 -0.001079 -0.004490
3.73885 3.01525 6.21622 -0.004407 -0.003788 0.003729
5.62075 3.76314 7.58523 0.007996 0.000430 0.003362
5.98203 7.47063 4.39133 0.022572 -0.006195 0.013492
11.08488 6.86243 4.20499 0.002126 0.005076 0.000018
11.32627 4.43471 4.30754 -0.004824 -0.005784 -0.002019
13.52201 6.84498 5.61461 0.000127 0.002533 -0.005873
13.72630 5.66590 7.72633 0.000799 -0.005936 0.000009
12.71916 7.86095 7.67008 -0.002461 0.004447 0.003409
9.08590 6.01733 8.14231 -0.007208 0.003151 -0.002869
11.18438 5.36126 9.14991 0.001040 0.002161 0.005438
9.97278 3.79389 7.74367 -0.000518 -0.005509 -0.000254
8.64390 4.46994 4.61316 0.000181 0.020386 0.010039
8.30278 6.04180 5.11736 -0.019499 0.024163 0.003842
-----------------------------------------------------------------------------------
total drift: 0.017531 0.005170 0.001312
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5994391931 eV
energy without entropy= -134.6178960316 energy(sigma->0) = -134.60559147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.194 0.006 3.169
2 0.969 2.198 0.006 3.174
3 0.957 2.251 0.013 3.220
4 0.681 0.969 0.260 1.911
5 0.693 0.988 0.167 1.847
6 0.693 0.993 0.164 1.849
7 0.678 0.982 0.241 1.902
8 0.690 0.992 0.170 1.852
9 0.690 0.987 0.169 1.847
10 1.246 2.941 0.010 4.197
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.157 0.004 0.000 0.162
--------------------------------------------------
tot 11.15 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 149.625
User time (sec): 148.030
System time (sec): 1.596
Elapsed time (sec): 149.968
Maximum memory used (kb): 1208180.
Average memory used (kb): N/A
Minor page faults: 163211
Major page faults: 0
Voluntary context switches: 4625