./iterations/neb1_max2_image01_iter59_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 22:58:30
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 0.273 0.453 0.538- 5 1.86 6 1.91 4 2.05
2 0.764 0.489 0.556- 8 1.77 9 1.77 7 1.92
3 0.624 0.362 0.420- 28 1.06 29 1.24 7 2.13
4 0.304 0.618 0.551- 1 2.05
5 0.154 0.466 0.492- 14 1.44 15 1.49 13 1.50 1 1.86
6 0.334 0.313 0.530- 18 1.47 17 1.49 16 1.53 1 1.91
7 0.753 0.435 0.406- 2 1.92 3 2.13
8 0.864 0.562 0.584- 23 1.46 24 1.47 22 1.48 2 1.77
9 0.690 0.438 0.658- 26 1.44 27 1.50 25 1.51 2 1.77
10 0.361 0.791 0.383-
11 0.213 0.716 0.640-
12 0.400 0.561 0.623-
13 0.150 0.591 0.491- 5 1.50
14 0.115 0.413 0.588- 5 1.44
15 0.146 0.414 0.380- 5 1.49
16 0.392 0.301 0.425- 6 1.53
17 0.255 0.240 0.520- 6 1.49
18 0.385 0.307 0.634- 6 1.47
19 0.322 0.652 0.363-
20 0.742 0.576 0.349-
21 0.826 0.345 0.331-
22 0.895 0.579 0.468- 8 1.48
23 0.913 0.477 0.646- 8 1.46
24 0.843 0.665 0.644- 8 1.47
25 0.607 0.506 0.681- 9 1.51
26 0.739 0.451 0.760- 9 1.44
27 0.659 0.319 0.649- 9 1.50
28 0.624 0.300 0.358- 3 1.06
29 0.618 0.463 0.441- 3 1.24
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)
0.272635940 0.452657500 0.537871740
0.764334580 0.489052380 0.556170890
0.623852880 0.362281360 0.420051280
0.304099660 0.618034280 0.550773160
0.154447250 0.465659550 0.491716870
0.334154650 0.313489620 0.529703320
0.752915750 0.434936410 0.406432680
0.864183160 0.561813170 0.583828300
0.689638440 0.437579950 0.657811630
0.360881810 0.791222780 0.382705040
0.212948950 0.716158660 0.639971730
0.400079980 0.560896390 0.623435670
0.150315400 0.590692470 0.490515980
0.115456110 0.413017640 0.587588720
0.145663720 0.413578710 0.379819440
0.391766300 0.301311480 0.424931410
0.254976120 0.239734840 0.520257540
0.385039780 0.306927120 0.633765100
0.321696680 0.651942500 0.363050860
0.741825830 0.575802200 0.348697020
0.825778100 0.345264390 0.331312800
0.895231250 0.578638390 0.467733970
0.912876780 0.477381040 0.646372570
0.842604210 0.664948100 0.643629340
0.607353030 0.506208720 0.680694960
0.738654830 0.451346810 0.759837580
0.658529270 0.318875340 0.648734830
0.624279270 0.300089950 0.357530560
0.618214780 0.463426140 0.441475060
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)
0.27263594 0.45265750 0.53787174
0.76433458 0.48905238 0.55617089
0.62385288 0.36228136 0.42005128
0.30409966 0.61803428 0.55077316
0.15444725 0.46565955 0.49171687
0.33415465 0.31348962 0.52970332
0.75291575 0.43493641 0.40643268
0.86418316 0.56181317 0.58382830
0.68963844 0.43757995 0.65781163
0.36088181 0.79122278 0.38270504
0.21294895 0.71615866 0.63997173
0.40007998 0.56089639 0.62343567
0.15031540 0.59069247 0.49051598
0.11545611 0.41301764 0.58758872
0.14566372 0.41357871 0.37981944
0.39176630 0.30131148 0.42493141
0.25497612 0.23973484 0.52025754
0.38503978 0.30692712 0.63376510
0.32169668 0.65194250 0.36305086
0.74182583 0.57580220 0.34869702
0.82577810 0.34526439 0.33131280
0.89523125 0.57863839 0.46773397
0.91287678 0.47738104 0.64637257
0.84260421 0.66494810 0.64362934
0.60735303 0.50620872 0.68069496
0.73865483 0.45134681 0.75983758
0.65852927 0.31887534 0.64873483
0.62427927 0.30008995 0.35753056
0.61821478 0.46342614 0.44147506
position of ions in cartesian coordinates (Angst):
4.08953910 5.43189000 6.45446088
11.46501870 5.86862856 6.67405068
9.35779320 4.34737632 5.04061536
4.56149490 7.41641136 6.60927792
2.31670875 5.58791460 5.90060244
5.01231975 3.76187544 6.35643984
11.29373625 5.21923692 4.87719216
12.96274740 6.74175804 7.00593960
10.34457660 5.25095940 7.89373956
5.41322715 9.49467336 4.59246048
3.19423425 8.59390392 7.67966076
6.00119970 6.73075668 7.48122804
2.25473100 7.08830964 5.88619176
1.73184165 4.95621168 7.05106464
2.18495580 4.96294452 4.55783328
5.87649450 3.61573776 5.09917692
3.82464180 2.87681808 6.24309048
5.77559670 3.68312544 7.60518120
4.82545020 7.82331000 4.35661032
11.12738745 6.90962640 4.18436424
12.38667150 4.14317268 3.97575360
13.42846875 6.94366068 5.61280764
13.69315170 5.72857248 7.75647084
12.63906315 7.97937720 7.72355208
9.11029545 6.07450464 8.16833952
11.07982245 5.41616172 9.11805096
9.87793905 3.82650408 7.78481796
9.36418905 3.60107940 4.29036672
9.27322170 5.56111368 5.29770072
--------------------------------------------------------------------------------------------------------
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 411359. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3192. 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 2439
Maximum index for augmentation-charges 4332 (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) : 0.3519580E+03 (-0.1559253E+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 = 1128.88705743
-Hartree energ DENC = -2716.87956740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.39691964
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02230154
eigenvalues EBANDS = -315.08947943
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 351.95801024 eV
energy without entropy = 351.98031179 energy(sigma->0) = 351.96544409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.3610335E+03 (-0.3460361E+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 = 1128.88705743
-Hartree energ DENC = -2716.87956740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.39691964
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00859380
eigenvalues EBANDS = -676.15392087
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.07553585 eV
energy without entropy = -9.08412966 energy(sigma->0) = -9.07840045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1132166E+03 (-0.1102363E+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 = 1128.88705743
-Hartree energ DENC = -2716.87956740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.39691964
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.02623859
eigenvalues EBANDS = -789.38815752
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.29212772 eV
energy without entropy = -122.31836631 energy(sigma->0) = -122.30087392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.8470393E+01 (-0.8335057E+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 = 1128.88705743
-Hartree energ DENC = -2716.87956740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.39691964
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01169904
eigenvalues EBANDS = -797.84401105
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.76252080 eV
energy without entropy = -130.77421984 energy(sigma->0) = -130.76642048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2350312E+00 (-0.2346780E+00)
number of electron 64.0000044 magnetization
augmentation part 0.8806761 magnetization
Broyden mixing:
rms(total) = 0.22576E+01 rms(broyden)= 0.22560E+01
rms(prec ) = 0.26502E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2716.87956740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.39691964
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01168930
eigenvalues EBANDS = -798.07903246
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.99755195 eV
energy without entropy = -131.00924125 energy(sigma->0) = -131.00144839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8627028E+01 (-0.4208695E+01)
number of electron 64.0000008 magnetization
augmentation part -0.2020785 magnetization
Broyden mixing:
rms(total) = 0.20170E+01 rms(broyden)= 0.20156E+01
rms(prec ) = 0.24251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5625
0.5625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2825.55598854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.76045971
PAW double counting = 2667.48960382 -2568.44237291
entropy T*S EENTRO = -0.09358937
eigenvalues EBANDS = -687.06168528
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.37052371 eV
energy without entropy = -122.27693435 energy(sigma->0) = -122.33932726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.4187105E+00 (-0.2669469E+01)
number of electron 64.0000070 magnetization
augmentation part 0.3626833 magnetization
Broyden mixing:
rms(total) = 0.14735E+01 rms(broyden)= 0.14710E+01
rms(prec ) = 0.18178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
0.9533 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2811.17064535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.32801471
PAW double counting = 3153.15396347 -3053.89847593
entropy T*S EENTRO = 0.01309963
eigenvalues EBANDS = -700.91081866
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.95181325 eV
energy without entropy = -121.96491289 energy(sigma->0) = -121.95617980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.3149000E+01 (-0.3681529E+00)
number of electron 64.0000032 magnetization
augmentation part 0.2935338 magnetization
Broyden mixing:
rms(total) = 0.71077E+00 rms(broyden)= 0.70605E+00
rms(prec ) = 0.81119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8184
1.5587 0.5468 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2822.54436689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.65998907
PAW double counting = 3691.32982228 -3592.27226456
entropy T*S EENTRO = 0.04408392
eigenvalues EBANDS = -687.55312615
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80281348 eV
energy without entropy = -118.84689739 energy(sigma->0) = -118.81750812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.9158106E+00 (-0.1657761E+00)
number of electron 64.0000026 magnetization
augmentation part 0.2324541 magnetization
Broyden mixing:
rms(total) = 0.34711E+00 rms(broyden)= 0.34611E+00
rms(prec ) = 0.39441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9741
1.9193 1.0124 0.6111 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2847.44639986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.59734140
PAW double counting = 4402.78868887 -4303.90437515
entropy T*S EENTRO = 0.03120337
eigenvalues EBANDS = -663.48651037
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.88700289 eV
energy without entropy = -117.91820625 energy(sigma->0) = -117.89740401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) : 0.2000329E+00 (-0.6680178E-01)
number of electron 64.0000030 magnetization
augmentation part 0.1730685 magnetization
Broyden mixing:
rms(total) = 0.13543E+00 rms(broyden)= 0.13385E+00
rms(prec ) = 0.16375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9994
2.0128 1.2345 0.3493 0.7002 0.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2863.50113648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.73915007
PAW double counting = 4743.49759444 -4644.67116337
entropy T*S EENTRO = -0.02701815
eigenvalues EBANDS = -648.25744539
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.68697002 eV
energy without entropy = -117.65995187 energy(sigma->0) = -117.67796397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1364931E-01 (-0.5646807E-02)
number of electron 64.0000030 magnetization
augmentation part 0.1996689 magnetization
Broyden mixing:
rms(total) = 0.64823E-01 rms(broyden)= 0.64600E-01
rms(prec ) = 0.90145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
2.1138 1.5739 0.3493 0.7132 0.8055 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2867.71707252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.95786442
PAW double counting = 4761.20116151 -4662.35998404
entropy T*S EENTRO = -0.00823513
eigenvalues EBANDS = -644.28010381
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.67332071 eV
energy without entropy = -117.66508558 energy(sigma->0) = -117.67057567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) : 0.8114260E-03 (-0.2325865E-02)
number of electron 64.0000031 magnetization
augmentation part 0.1722349 magnetization
Broyden mixing:
rms(total) = 0.12548E+00 rms(broyden)= 0.12441E+00
rms(prec ) = 0.15102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
2.0335 1.5689 1.0664 1.0664 0.6183 0.3477 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2872.43988152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.16498152
PAW double counting = 4750.47872000 -4651.62176949
entropy T*S EENTRO = -0.04835688
eigenvalues EBANDS = -639.73925178
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.67250929 eV
energy without entropy = -117.62415241 energy(sigma->0) = -117.65639033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.6318426E-02 (-0.6045951E-03)
number of electron 64.0000030 magnetization
augmentation part 0.1997504 magnetization
Broyden mixing:
rms(total) = 0.45466E-01 rms(broyden)= 0.43086E-01
rms(prec ) = 0.61983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
2.3387 2.3387 0.9826 0.9826 0.8708 0.6518 0.3458 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2873.57290182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.19342493
PAW double counting = 4736.42353646 -4637.55373900
entropy T*S EENTRO = -0.00590566
eigenvalues EBANDS = -638.68365463
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.66619086 eV
energy without entropy = -117.66028520 energy(sigma->0) = -117.66422231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.6729118E-02 (-0.6500155E-03)
number of electron 64.0000030 magnetization
augmentation part 0.1918819 magnetization
Broyden mixing:
rms(total) = 0.18081E-01 rms(broyden)= 0.17846E-01
rms(prec ) = 0.29462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
2.4628 2.4628 1.0519 1.0519 0.9174 0.8270 0.6577 0.3453 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2876.99441319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.30784710
PAW double counting = 4712.58583915 -4613.69633609
entropy T*S EENTRO = -0.02226056
eigenvalues EBANDS = -635.38664526
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.67291998 eV
energy without entropy = -117.65065942 energy(sigma->0) = -117.66549979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5486973E-02 (-0.2106513E-03)
number of electron 64.0000030 magnetization
augmentation part 0.1926227 magnetization
Broyden mixing:
rms(total) = 0.13767E-01 rms(broyden)= 0.13741E-01
rms(prec ) = 0.22116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
2.5481 2.5481 1.4895 0.9928 0.9928 0.8077 0.8077 0.6511 0.3455 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2878.62722697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.35069662
PAW double counting = 4706.00260382 -4607.10707456
entropy T*S EENTRO = -0.02137011
eigenvalues EBANDS = -633.80908462
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.67840695 eV
energy without entropy = -117.65703684 energy(sigma->0) = -117.67128358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7735914E-02 (-0.1806650E-03)
number of electron 64.0000030 magnetization
augmentation part 0.1931610 magnetization
Broyden mixing:
rms(total) = 0.63116E-02 rms(broyden)= 0.61942E-02
rms(prec ) = 0.12314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
3.1916 2.7719 1.9607 1.0786 0.9812 0.9812 0.7322 0.7322 0.6417 0.3454
0.3813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2880.24142739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.38021526
PAW double counting = 4701.98370073 -4603.08372309
entropy T*S EENTRO = -0.01898929
eigenvalues EBANDS = -632.23896794
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.68614287 eV
energy without entropy = -117.66715357 energy(sigma->0) = -117.67981310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5962646E-02 (-0.1101692E-03)
number of electron 64.0000030 magnetization
augmentation part 0.1935114 magnetization
Broyden mixing:
rms(total) = 0.48012E-02 rms(broyden)= 0.47783E-02
rms(prec ) = 0.79789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
4.0368 2.5637 1.9943 1.5956 1.0176 1.0176 0.8737 0.8737 0.6475 0.6475
0.3454 0.3813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2881.52223013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39759462
PAW double counting = 4699.37008865 -4600.46735492
entropy T*S EENTRO = -0.01807981
eigenvalues EBANDS = -630.98517279
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.69210551 eV
energy without entropy = -117.67402571 energy(sigma->0) = -117.68607891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3810125E-02 (-0.5635837E-04)
number of electron 64.0000030 magnetization
augmentation part 0.1930233 magnetization
Broyden mixing:
rms(total) = 0.25719E-02 rms(broyden)= 0.25459E-02
rms(prec ) = 0.45978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
5.1804 2.3860 2.3860 1.9005 1.0254 1.0254 0.9076 0.9076 0.8833 0.3454
0.3813 0.6521 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2882.16462197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.40107656
PAW double counting = 4700.00990823 -4601.10753123
entropy T*S EENTRO = -0.01913729
eigenvalues EBANDS = -630.34865880
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.69591564 eV
energy without entropy = -117.67677835 energy(sigma->0) = -117.68953654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2224434E-02 (-0.2141555E-04)
number of electron 64.0000030 magnetization
augmentation part 0.1935027 magnetization
Broyden mixing:
rms(total) = 0.18187E-02 rms(broyden)= 0.18112E-02
rms(prec ) = 0.30181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
5.8983 2.6181 2.6181 1.8643 1.3977 1.0796 1.0796 0.9011 0.9011 0.8276
0.3454 0.3813 0.6532 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2882.44570548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39882586
PAW double counting = 4700.81013381 -4601.90786624
entropy T*S EENTRO = -0.01858038
eigenvalues EBANDS = -630.06799650
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.69814007 eV
energy without entropy = -117.67955969 energy(sigma->0) = -117.69194661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1446236E-02 (-0.1449780E-04)
number of electron 64.0000030 magnetization
augmentation part 0.1939217 magnetization
Broyden mixing:
rms(total) = 0.31503E-02 rms(broyden)= 0.31356E-02
rms(prec ) = 0.39024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
6.8694 3.1571 2.3007 2.3007 1.5108 1.1562 1.0542 1.0542 0.9187 0.9187
0.3454 0.3813 0.8362 0.6526 0.6526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2882.57265458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39683606
PAW double counting = 4701.73906347 -4602.83687179
entropy T*S EENTRO = -0.01791576
eigenvalues EBANDS = -629.94109258
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.69958631 eV
energy without entropy = -117.68167055 energy(sigma->0) = -117.69361439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6708678E-03 (-0.4989818E-05)
number of electron 64.0000030 magnetization
augmentation part 0.1931187 magnetization
Broyden mixing:
rms(total) = 0.15423E-02 rms(broyden)= 0.14739E-02
rms(prec ) = 0.18602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
7.0135 3.4626 2.3346 2.2492 1.7605 1.0610 1.0610 0.3454 0.3813 0.9314
0.9314 0.9482 0.9482 0.9009 0.6517 0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2882.61632861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39514599
PAW double counting = 4701.57551799 -4602.67323864
entropy T*S EENTRO = -0.01914315
eigenvalues EBANDS = -629.89525961
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.70025717 eV
energy without entropy = -117.68111403 energy(sigma->0) = -117.69387613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2543980E-03 (-0.1529597E-05)
number of electron 64.0000030 magnetization
augmentation part 0.1931106 magnetization
Broyden mixing:
rms(total) = 0.10177E-02 rms(broyden)= 0.10166E-02
rms(prec ) = 0.13372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6771
7.5123 3.8516 2.4218 2.4218 1.9462 1.3600 1.1469 1.1469 0.9981 0.9981
0.9170 0.9170 0.3454 0.3813 0.8427 0.6523 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2882.64241783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39557812
PAW double counting = 4701.86775096 -4602.96542069
entropy T*S EENTRO = -0.01901892
eigenvalues EBANDS = -629.87003207
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.70051157 eV
energy without entropy = -117.68149265 energy(sigma->0) = -117.69417193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.2795066E-03 (-0.2065884E-05)
number of electron 64.0000030 magnetization
augmentation part 0.1934482 magnetization
Broyden mixing:
rms(total) = 0.72891E-03 rms(broyden)= 0.70620E-03
rms(prec ) = 0.87344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7523
7.9880 4.6275 2.6861 2.6861 1.9239 1.7717 1.0908 1.0908 1.0376 0.9677
0.9677 0.9196 0.9196 0.3454 0.3813 0.8327 0.6524 0.6524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2882.65067879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39514772
PAW double counting = 4701.58671831 -4602.68422246
entropy T*S EENTRO = -0.01857272
eigenvalues EBANDS = -629.86223199
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.70079108 eV
energy without entropy = -117.68221835 energy(sigma->0) = -117.69460017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9071043E-04 (-0.4586446E-06)
number of electron 64.0000030 magnetization
augmentation part 0.1933474 magnetization
Broyden mixing:
rms(total) = 0.19734E-03 rms(broyden)= 0.19403E-03
rms(prec ) = 0.27463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
8.2748 5.2160 3.0885 2.5753 2.1873 1.7634 1.5685 1.1206 1.1206 0.3454
0.3813 1.0002 1.0002 0.9160 0.9160 0.9880 0.8428 0.6524 0.6524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2882.66064357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39515153
PAW double counting = 4701.38135343 -4602.47887851
entropy T*S EENTRO = -0.01874136
eigenvalues EBANDS = -629.85217216
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.70088179 eV
energy without entropy = -117.68214043 energy(sigma->0) = -117.69463467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.5263133E-04 (-0.5120368E-06)
number of electron 64.0000030 magnetization
augmentation part 0.1932832 magnetization
Broyden mixing:
rms(total) = 0.15106E-03 rms(broyden)= 0.14804E-03
rms(prec ) = 0.19259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8834
8.5628 5.8618 3.4432 2.4708 2.4708 2.1895 1.5867 1.2958 1.1019 1.1019
0.3454 0.3813 0.9911 0.9911 0.9083 0.9083 0.8947 0.8574 0.6524 0.6524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2882.66999735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39549234
PAW double counting = 4701.40423955 -4602.50184361
entropy T*S EENTRO = -0.01879834
eigenvalues EBANDS = -629.84307586
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.70093442 eV
energy without entropy = -117.68213608 energy(sigma->0) = -117.69466831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1311739E-04 (-0.2004591E-06)
number of electron 64.0000030 magnetization
augmentation part 0.1933012 magnetization
Broyden mixing:
rms(total) = 0.89761E-04 rms(broyden)= 0.89590E-04
rms(prec ) = 0.10676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8810
8.6568 6.2346 3.6625 2.6678 2.2451 2.1937 1.4809 1.4809 1.1167 1.1167
0.3454 0.3813 1.0478 1.0478 0.6524 0.6524 0.9117 0.9117 0.9280 0.9280
0.8386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2882.67146449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39543116
PAW double counting = 4701.39809889 -4602.49567709
entropy T*S EENTRO = -0.01878139
eigenvalues EBANDS = -629.84160348
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.70094754 eV
energy without entropy = -117.68216615 energy(sigma->0) = -117.69468707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3569014E-05 (-0.8006914E-07)
number of electron 64.0000030 magnetization
augmentation part 0.1933012 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1128.88705743
-Hartree energ DENC = -2882.67024938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39532328
PAW double counting = 4701.39385410 -4602.49142219
entropy T*S EENTRO = -0.01876823
eigenvalues EBANDS = -629.84273755
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.70095111 eV
energy without entropy = -117.68218288 energy(sigma->0) = -117.69469503
--------------------------------------------------------------------------------------------------------
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 -72.6801 2 -72.2284 3 -72.5358 4 -95.0203 5 -93.5006
6 -93.5636 7 -94.3870 8 -93.1081 9 -92.6025 10 -78.9366
11 -40.7719 12 -40.1133 13 -41.0383 14 -41.0062 15 -40.9188
16 -40.4497 17 -40.7312 18 -40.7870 19 -41.1982 20 -39.6234
21 -40.4515 22 -40.6150 23 -40.5141 24 -40.6198 25 -39.6881
26 -39.9001 27 -39.7382 28 -43.0615 29 -42.5529
E-fermi : -4.5564 XC(G=0): -2.0636 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7936 2.00000
2 -19.6284 2.00000
3 -19.0319 2.00000
4 -18.9372 2.00000
5 -13.3511 2.00000
6 -13.0874 2.00000
7 -12.4899 2.00000
8 -12.4685 2.00000
9 -11.6669 2.00000
10 -11.4613 2.00000
11 -10.7593 2.00000
12 -9.0307 2.00000
13 -8.9715 2.00000
14 -8.9448 2.00000
15 -8.7042 2.00000
16 -8.6747 2.00000
17 -8.6309 2.00000
18 -8.1721 2.00000
19 -7.9386 2.00000
20 -7.6589 2.00000
21 -7.5975 2.00000
22 -7.5487 2.00000
23 -7.3288 2.00000
24 -7.2597 2.00000
25 -6.8688 2.00000
26 -6.4385 2.00000
27 -6.3673 2.00000
28 -5.8280 2.00000
29 -5.3924 2.00000
30 -5.1954 2.00006
31 -5.0370 2.00353
32 -4.6774 1.84436
33 -4.4346 0.15180
34 -2.8731 -0.00000
35 -1.7579 -0.00000
36 -1.4664 -0.00000
37 -1.1730 -0.00000
38 -1.0251 -0.00000
39 -0.9164 -0.00000
40 -0.2169 -0.00000
41 -0.1753 -0.00000
42 -0.1221 -0.00000
43 0.0162 -0.00000
44 0.1515 -0.00000
45 0.3266 -0.00000
46 0.4781 -0.00000
47 0.5441 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7935 2.00000
2 -19.6284 2.00000
3 -19.0319 2.00000
4 -18.9372 2.00000
5 -13.3510 2.00000
6 -13.0873 2.00000
7 -12.4899 2.00000
8 -12.4685 2.00000
9 -11.6668 2.00000
10 -11.4613 2.00000
11 -10.7592 2.00000
12 -9.0305 2.00000
13 -8.9714 2.00000
14 -8.9448 2.00000
15 -8.7042 2.00000
16 -8.6747 2.00000
17 -8.6308 2.00000
18 -8.1718 2.00000
19 -7.9386 2.00000
20 -7.6587 2.00000
21 -7.5966 2.00000
22 -7.5486 2.00000
23 -7.3299 2.00000
24 -7.2596 2.00000
25 -6.8687 2.00000
26 -6.4384 2.00000
27 -6.3670 2.00000
28 -5.8287 2.00000
29 -5.3923 2.00000
30 -5.1952 2.00006
31 -5.0369 2.00354
32 -4.6774 1.84417
33 -4.4348 0.15291
34 -2.8685 -0.00000
35 -1.7457 -0.00000
36 -1.4614 -0.00000
37 -1.1731 -0.00000
38 -1.0251 -0.00000
39 -0.9106 -0.00000
40 -0.2051 -0.00000
41 -0.1584 -0.00000
42 -0.1091 -0.00000
43 0.0526 -0.00000
44 0.1220 -0.00000
45 0.3459 -0.00000
46 0.3944 -0.00000
47 0.5336 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7935 2.00000
2 -19.6284 2.00000
3 -19.0319 2.00000
4 -18.9372 2.00000
5 -13.3510 2.00000
6 -13.0873 2.00000
7 -12.4899 2.00000
8 -12.4685 2.00000
9 -11.6668 2.00000
10 -11.4612 2.00000
11 -10.7592 2.00000
12 -9.0306 2.00000
13 -8.9714 2.00000
14 -8.9447 2.00000
15 -8.7042 2.00000
16 -8.6747 2.00000
17 -8.6307 2.00000
18 -8.1721 2.00000
19 -7.9386 2.00000
20 -7.6589 2.00000
21 -7.5975 2.00000
22 -7.5485 2.00000
23 -7.3287 2.00000
24 -7.2598 2.00000
25 -6.8692 2.00000
26 -6.4384 2.00000
27 -6.3672 2.00000
28 -5.8275 2.00000
29 -5.3923 2.00000
30 -5.1950 2.00006
31 -5.0364 2.00358
32 -4.6773 1.84411
33 -4.4346 0.15182
34 -2.8719 -0.00000
35 -1.7575 -0.00000
36 -1.4609 -0.00000
37 -1.1739 -0.00000
38 -1.0214 -0.00000
39 -0.9140 -0.00000
40 -0.2054 -0.00000
41 -0.1763 -0.00000
42 -0.1214 -0.00000
43 0.1049 -0.00000
44 0.1749 -0.00000
45 0.3610 -0.00000
46 0.3962 -0.00000
47 0.5240 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7934 2.00000
2 -19.6284 2.00000
3 -19.0319 2.00000
4 -18.9371 2.00000
5 -13.3510 2.00000
6 -13.0873 2.00000
7 -12.4899 2.00000
8 -12.4685 2.00000
9 -11.6667 2.00000
10 -11.4612 2.00000
11 -10.7591 2.00000
12 -9.0305 2.00000
13 -8.9713 2.00000
14 -8.9447 2.00000
15 -8.7041 2.00000
16 -8.6746 2.00000
17 -8.6306 2.00000
18 -8.1718 2.00000
19 -7.9386 2.00000
20 -7.6587 2.00000
21 -7.5965 2.00000
22 -7.5484 2.00000
23 -7.3299 2.00000
24 -7.2597 2.00000
25 -6.8691 2.00000
26 -6.4381 2.00000
27 -6.3669 2.00000
28 -5.8285 2.00000
29 -5.3923 2.00000
30 -5.1948 2.00006
31 -5.0364 2.00358
32 -4.6771 1.84298
33 -4.4349 0.15337
34 -2.8674 -0.00000
35 -1.7452 -0.00000
36 -1.4560 -0.00000
37 -1.1739 -0.00000
38 -1.0213 -0.00000
39 -0.9083 -0.00000
40 -0.2000 -0.00000
41 -0.1629 -0.00000
42 -0.1087 -0.00000
43 0.1217 -0.00000
44 0.1700 -0.00000
45 0.3802 -0.00000
46 0.4323 -0.00000
47 0.4925 -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
13.816 16.589 0.001 0.000 0.001 0.002 0.003 0.003
16.589 19.920 0.001 0.001 0.001 0.003 0.004 0.003
0.001 0.001 -7.193 0.005 0.006 -9.945 0.007 0.009
0.000 0.001 0.005 -7.164 -0.002 0.007 -9.899 -0.004
0.001 0.001 0.006 -0.002 -7.181 0.009 -0.004 -9.926
0.002 0.003 -9.945 0.007 0.009 -13.095 0.011 0.015
0.003 0.004 0.007 -9.899 -0.004 0.011 -13.024 -0.006
0.003 0.003 0.009 -0.004 -9.926 0.015 -0.006 -13.066
total augmentation occupancy for first ion, spin component: 1
5.618 -2.225 -0.069 -0.212 -0.191 0.011 0.047 0.058
-2.225 0.987 0.034 0.217 0.151 -0.001 -0.032 -0.037
-0.069 0.034 1.961 0.085 -0.078 -0.332 -0.015 0.040
-0.212 0.217 0.085 1.744 0.099 -0.015 -0.178 -0.036
-0.191 0.151 -0.078 0.099 2.043 0.039 -0.035 -0.311
0.011 -0.001 -0.332 -0.015 0.039 0.063 0.003 -0.010
0.047 -0.032 -0.015 -0.178 -0.035 0.003 0.022 0.008
0.058 -0.037 0.040 -0.036 -0.311 -0.010 0.008 0.055
------------------------ 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 1351.18886 159.64706 -381.95073 269.92524 106.79249 30.75125
Hartree 1830.95755 745.14095 306.57274 172.73180 34.73106 25.00616
E(xc) -220.90560 -220.73894 -221.55725 0.23981 0.41461 0.03180
Local -3833.00207 -1536.13706 -579.85475 -428.73084 -132.49082 -58.79797
n-local 111.90015 120.09117 117.73010 2.89668 1.76166 -1.20496
augment -21.64389 -24.22897 -22.15793 -1.04980 -0.04961 0.26287
Kinetic 760.34974 711.63658 762.89747 -13.71144 -15.91204 8.65072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6859727 -39.1199120 -12.8510582 2.3014441 -4.7526427 4.6998740
in kB -11.6350509 -29.0171464 -9.5322566 1.7070933 -3.5252669 3.4861257
external PRESSURE = -16.7281513 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
-----------------------------------------------------------------------------------------------
-.108E+02 0.142E+02 -.290E+02 0.137E+02 -.128E+02 0.357E+02 -.333E+01 0.753E+00 -.768E+01 -.105E-03 0.673E-04 -.113E-03
-.189E+02 -.253E+02 -.150E+02 0.165E+02 0.285E+02 0.128E+02 0.164E+01 -.485E+01 -.203E+00 0.999E-04 0.548E-04 -.132E-03
0.647E+02 0.649E+02 0.512E+02 -.693E+02 -.724E+02 -.302E+02 0.901E+01 0.115E+02 -.190E+02 0.163E-03 0.982E-04 -.188E-03
-.116E+02 -.908E+02 -.346E+02 0.149E+02 0.885E+02 0.368E+02 -.231E+01 -.133E+00 -.856E+00 -.533E-04 0.941E-04 -.384E-04
0.972E+02 0.656E+01 0.369E+02 -.955E+02 -.736E+01 -.352E+02 0.134E+01 0.696E+00 -.155E+01 -.153E-03 0.622E-05 -.115E-03
-.291E+02 0.925E+02 -.239E+01 0.295E+02 -.954E+02 0.293E+01 -.132E+01 0.533E+01 -.132E+01 -.223E-04 -.122E-03 -.156E-03
-.555E+02 0.231E+02 0.116E+03 0.538E+02 -.212E+02 -.116E+03 0.178E+00 -.100E+01 0.538E+00 0.140E-03 0.144E-03 0.965E-04
-.951E+02 -.782E+02 -.368E+02 0.941E+02 0.765E+02 0.367E+02 -.606E+00 0.830E+00 -.382E+00 -.157E-03 -.158E-03 -.400E-04
0.491E+02 0.331E+02 -.104E+03 -.491E+02 -.339E+02 0.109E+03 -.211E+00 0.652E+00 -.591E+01 0.282E-03 0.153E-03 -.169E-03
-.168E+02 -.836E+02 0.510E+02 0.195E+02 0.909E+02 -.511E+02 -.418E+01 -.114E+02 0.565E+00 -.111E-03 -.366E-04 -.684E-04
0.125E+02 -.215E+02 -.196E+02 -.114E+02 0.205E+02 0.187E+02 0.662E+00 -.646E+00 -.518E+00 -.147E-04 -.352E-05 0.152E-04
-.204E+02 -.533E+01 -.230E+02 0.200E+02 0.628E+01 0.228E+02 -.126E+01 0.771E+00 -.766E+00 -.251E-04 0.328E-04 -.127E-04
0.190E+02 -.327E+02 0.642E+01 -.197E+02 0.356E+02 -.663E+01 0.156E+00 -.302E+01 0.328E-01 -.976E-05 -.898E-05 -.139E-04
0.227E+02 0.183E+02 -.281E+02 -.251E+02 -.202E+02 0.314E+02 0.116E+01 0.151E+01 -.285E+01 -.286E-04 -.103E-05 -.194E-04
0.127E+02 0.157E+02 0.378E+02 -.133E+02 -.170E+02 -.406E+02 0.152E+00 0.132E+01 0.285E+01 -.187E-04 -.422E-05 0.127E-05
-.134E+02 0.158E+02 0.287E+02 0.147E+02 -.160E+02 -.304E+02 -.165E+01 0.275E+00 0.241E+01 -.263E-04 -.205E-04 -.200E-04
0.215E+02 0.359E+02 0.133E+01 -.240E+02 -.380E+02 -.146E+01 0.252E+01 0.185E+01 0.271E+00 -.924E-05 -.766E-05 -.358E-04
-.154E+02 0.159E+02 -.333E+02 0.173E+02 -.163E+02 0.364E+02 -.171E+01 0.109E+00 -.283E+01 -.170E-04 -.163E-04 -.395E-04
0.604E+01 0.122E+02 0.257E+02 -.515E+01 -.964E+01 -.252E+02 0.120E+00 0.461E+00 0.536E+00 -.164E-04 0.108E-04 -.741E-05
-.279E+00 -.306E+02 0.283E+02 0.506E+00 0.295E+02 -.283E+02 0.192E+00 -.158E+01 0.536E+00 0.108E-04 -.268E-04 -.899E-05
-.207E+02 0.216E+02 0.251E+02 0.204E+02 -.211E+02 -.246E+02 -.109E+01 0.112E+01 0.981E+00 0.113E-04 0.265E-04 -.325E-04
-.217E+02 -.181E+02 0.296E+02 0.232E+02 0.188E+02 -.326E+02 -.867E+00 -.428E+00 0.295E+01 -.571E-05 -.277E-04 -.365E-05
-.263E+02 0.178E+02 -.262E+02 0.287E+02 -.202E+02 0.283E+02 -.146E+01 0.241E+01 -.166E+01 -.206E-07 -.584E-05 0.107E-04
-.201E+01 -.400E+02 -.219E+02 0.144E+01 0.431E+02 0.237E+02 0.821E+00 -.273E+01 -.158E+01 0.606E-05 -.273E-04 0.191E-04
0.268E+02 -.187E+02 -.227E+02 -.291E+02 0.203E+02 0.228E+02 0.240E+01 -.158E+01 -.665E+00 0.194E-04 0.361E-04 0.662E-05
-.112E+02 0.137E+01 -.459E+02 0.135E+02 -.959E+00 0.498E+02 -.165E+01 -.378E+00 -.284E+01 0.553E-04 0.123E-04 0.395E-04
0.987E+01 0.397E+02 -.173E+02 -.106E+02 -.423E+02 0.170E+02 0.102E+01 0.287E+01 0.246E+00 0.275E-04 -.578E-05 -.615E-06
0.484E+01 0.583E+02 0.548E+02 -.545E+01 -.609E+02 -.590E+02 -.163E+00 0.475E+01 0.402E+01 0.720E-05 -.592E-04 -.113E-03
0.224E+02 -.483E+02 0.224E+01 -.240E+02 0.473E+02 -.345E+01 0.314E+00 -.335E+01 -.114E+01 0.412E-04 0.892E-04 -.838E-05
-----------------------------------------------------------------------------------------------
0.126E+00 -.615E+01 0.358E+02 0.178E-13 0.355E-13 0.127E-12 -.125E+00 0.616E+01 -.358E+02 0.910E-04 0.294E-03 -.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.08954 5.43189 6.45446 -0.437276 2.121683 -0.991472
11.46502 5.86863 6.67405 -0.741954 -1.558400 -2.320930
9.35779 4.34738 5.04062 4.344991 4.020288 2.058460
4.56149 7.41641 6.60928 1.014631 -2.528404 1.301021
2.31671 5.58791 5.90060 3.000914 -0.102399 0.202867
5.01232 3.76188 6.35644 -0.944546 2.423584 -0.785019
11.29374 5.21924 4.87719 -1.588348 0.867745 0.528672
12.96275 6.74176 7.00594 -1.561248 -0.878801 -0.538109
10.34458 5.25096 7.89374 -0.278594 -0.148701 -0.304300
5.41323 9.49467 4.59246 -1.481003 -4.032187 0.408114
3.19423 8.59390 7.67966 1.784133 -1.647348 -1.394490
6.00120 6.73076 7.48123 -1.597743 1.717120 -0.997070
2.25473 7.08831 5.88619 -0.584112 -0.128284 -0.182916
1.73184 4.95621 7.05106 -1.230737 -0.423426 0.440643
2.18496 4.96294 4.55783 -0.469743 0.003261 -0.018404
5.87649 3.61574 5.09918 -0.333010 0.122430 0.610045
3.82464 2.87682 6.24309 0.063948 -0.280149 0.137299
5.77560 3.68313 7.60518 0.231546 -0.230295 0.243260
4.82545 7.82331 4.35661 1.009168 2.973340 1.018206
11.12739 6.90963 4.18436 0.418338 -2.673156 0.497434
12.38667 4.14317 3.97575 -1.341078 1.566096 1.473303
13.42847 6.94366 5.61281 0.571323 0.275269 -0.055446
13.69315 5.72857 7.75647 0.931592 0.032705 0.440795
12.63906 7.97938 7.72355 0.254243 0.419436 0.246981
9.11030 6.07450 8.16834 0.081339 0.042419 -0.485049
11.07982 5.41616 9.11805 0.653153 0.030819 1.063855
9.87794 3.82650 7.78482 0.290983 0.228888 -0.115849
9.36419 3.60108 4.29037 -0.777666 2.123354 -0.136055
9.27322 5.56111 5.29770 -1.283245 -4.336887 -2.345844
-----------------------------------------------------------------------------------
total drift: 0.001113 0.008470 0.008499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -117.7009511072 eV
energy without entropy= -117.6821828751 energy(sigma->0) = -117.69469503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.994 1.991 0.005 2.989
2 0.973 2.123 0.006 3.102
3 0.985 1.994 0.008 2.987
4 0.754 0.595 0.056 1.405
5 0.704 0.973 0.145 1.822
6 0.696 0.934 0.127 1.757
7 0.691 0.716 0.102 1.509
8 0.700 1.003 0.167 1.870
9 0.690 0.995 0.167 1.852
10 1.323 2.528 0.000 3.851
11 0.105 0.000 0.000 0.105
12 0.119 0.000 0.000 0.119
13 0.149 0.001 0.000 0.149
14 0.155 0.001 0.000 0.156
15 0.149 0.001 0.000 0.149
16 0.143 0.001 0.000 0.144
17 0.149 0.001 0.000 0.150
18 0.151 0.001 0.000 0.152
19 0.091 0.000 0.000 0.092
20 0.121 0.000 0.000 0.121
21 0.122 0.000 0.000 0.122
22 0.151 0.001 0.000 0.152
23 0.154 0.001 0.000 0.154
24 0.152 0.001 0.000 0.153
25 0.149 0.001 0.000 0.149
26 0.158 0.001 0.000 0.159
27 0.147 0.001 0.000 0.148
28 0.142 0.003 0.000 0.146
29 0.112 0.002 0.000 0.114
--------------------------------------------------
tot 11.13 13.87 0.78 25.78
total amount of memory used by VASP MPI-rank0 411359. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3192. 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): 25.359
User time (sec): 23.977
System time (sec): 1.382
Elapsed time (sec): 25.477
Maximum memory used (kb): 1207752.
Average memory used (kb): N/A
Minor page faults: 172427
Major page faults: 0
Voluntary context switches: 370