./iterations/neb0_image04_iter12_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 22:01:51
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 0.274 0.471 0.521- 4 1.74 5 1.76 6 1.76
2 0.759 0.482 0.549- 8 1.74 9 1.75 7 1.75
3 0.607 0.440 0.416- 28 1.02 29 1.02 7 1.71
4 0.343 0.586 0.542- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.159 0.481 0.497- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.319 0.336 0.526- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.720 0.465 0.413- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.862 0.544 0.576- 23 1.49 24 1.50 22 1.50 2 1.74
9 0.695 0.432 0.660- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.416 0.605 0.439- 19 0.97 4 1.67
11 0.284 0.685 0.555- 4 1.49
12 0.402 0.567 0.639- 4 1.49
13 0.135 0.602 0.495- 5 1.49
14 0.108 0.424 0.587- 5 1.49
15 0.135 0.429 0.389- 5 1.49
16 0.381 0.315 0.431- 6 1.49
17 0.243 0.256 0.519- 6 1.49
18 0.369 0.318 0.633- 6 1.49
19 0.393 0.627 0.366- 10 0.97
20 0.745 0.568 0.350- 7 1.50
21 0.761 0.365 0.358- 7 1.50
22 0.907 0.566 0.467- 8 1.50
23 0.921 0.468 0.643- 8 1.49
24 0.853 0.651 0.639- 8 1.50
25 0.611 0.497 0.678- 9 1.49
26 0.751 0.443 0.762- 9 1.50
27 0.670 0.312 0.645- 9 1.49
28 0.582 0.368 0.384- 3 1.02
29 0.559 0.499 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)
0.274221150 0.470997610 0.521478280
0.759065850 0.482406440 0.549264750
0.607005610 0.439972040 0.416199830
0.343050200 0.585809700 0.541616840
0.159110320 0.481496980 0.497255600
0.319222510 0.335865430 0.526306010
0.719529020 0.465017490 0.413004340
0.862230350 0.543597560 0.576452490
0.694597510 0.431803970 0.659775680
0.416295690 0.604994390 0.438710750
0.284384670 0.685246720 0.555092800
0.402043720 0.566627240 0.639296070
0.134795050 0.601982180 0.494510540
0.107917550 0.424249120 0.587280550
0.134682890 0.428798540 0.388608290
0.381461730 0.315109470 0.431325100
0.243321050 0.255669420 0.518516200
0.368791380 0.317981920 0.632656580
0.392873960 0.626895630 0.366471390
0.744508700 0.567816200 0.349870910
0.760579370 0.365422480 0.358476560
0.907002550 0.566297590 0.467399830
0.920599990 0.468053760 0.643404810
0.853464000 0.651023540 0.638686710
0.611275050 0.497348970 0.678033910
0.751193780 0.442678070 0.762035280
0.670373960 0.312018480 0.644786620
0.581740750 0.368363100 0.383908280
0.559095580 0.499424310 0.425995590
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)
0.27422115 0.47099761 0.52147828
0.75906585 0.48240644 0.54926475
0.60700561 0.43997204 0.41619983
0.34305020 0.58580970 0.54161684
0.15911032 0.48149698 0.49725560
0.31922251 0.33586543 0.52630601
0.71952902 0.46501749 0.41300434
0.86223035 0.54359756 0.57645249
0.69459751 0.43180397 0.65977568
0.41629569 0.60499439 0.43871075
0.28438467 0.68524672 0.55509280
0.40204372 0.56662724 0.63929607
0.13479505 0.60198218 0.49451054
0.10791755 0.42424912 0.58728055
0.13468289 0.42879854 0.38860829
0.38146173 0.31510947 0.43132510
0.24332105 0.25566942 0.51851620
0.36879138 0.31798192 0.63265658
0.39287396 0.62689563 0.36647139
0.74450870 0.56781620 0.34987091
0.76057937 0.36542248 0.35847656
0.90700255 0.56629759 0.46739983
0.92059999 0.46805376 0.64340481
0.85346400 0.65102354 0.63868671
0.61127505 0.49734897 0.67803391
0.75119378 0.44267807 0.76203528
0.67037396 0.31201848 0.64478662
0.58174075 0.36836310 0.38390828
0.55909558 0.49942431 0.42599559
position of ions in cartesian coordinates (Angst):
4.11331725 5.65197132 6.25773936
11.38598775 5.78887728 6.59117700
9.10508415 5.27966448 4.99439796
5.14575300 7.02971640 6.49940208
2.38665480 5.77796376 5.96706720
4.78833765 4.03038516 6.31567212
10.79293530 5.58020988 4.95605208
12.93345525 6.52317072 6.91742988
10.41896265 5.18164764 7.91730816
6.24443535 7.25993268 5.26452900
4.26577005 8.22296064 6.66111360
6.03065580 6.79952688 7.67155284
2.02192575 7.22378616 5.93412648
1.61876325 5.09098944 7.04736660
2.02024335 5.14558248 4.66329948
5.72192595 3.78131364 5.17590120
3.64981575 3.06803304 6.22219440
5.53187070 3.81578304 7.59187896
5.89310940 7.52274756 4.39765668
11.16763050 6.81379440 4.19845092
11.40869055 4.38506976 4.30171872
13.60503825 6.79557108 5.60879796
13.80899985 5.61664512 7.72085772
12.80196000 7.81228248 7.66424052
9.16912575 5.96818764 8.13640692
11.26790670 5.31213684 9.14442336
10.05560940 3.74422176 7.73743944
8.72611125 4.42035720 4.60689936
8.38643370 5.99309172 5.11194708
--------------------------------------------------------------------------------------------------------
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 411361. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3194. 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 2440
Maximum index for augmentation-charges 4330 (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) : 0.4039861E+03 (-0.1591352E+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 = 1763.00817198
-Hartree energ DENC = -3276.75752520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49802733
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00636807
eigenvalues EBANDS = -342.42155198
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.98613561 eV
energy without entropy = 403.99250368 energy(sigma->0) = 403.98825830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4173998E+03 (-0.3984485E+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 = 1763.00817198
-Hartree energ DENC = -3276.75752520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49802733
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00291171
eigenvalues EBANDS = -759.83061199
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.41364462 eV
energy without entropy = -13.41655633 energy(sigma->0) = -13.41461519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1271525E+03 (-0.1265011E+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 = 1763.00817198
-Hartree energ DENC = -3276.75752520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49802733
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01301433
eigenvalues EBANDS = -886.99317204
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.56610204 eV
energy without entropy = -140.57911637 energy(sigma->0) = -140.57044015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8435057E+01 (-0.8417690E+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 = 1763.00817198
-Hartree energ DENC = -3276.75752520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49802733
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01915731
eigenvalues EBANDS = -895.43437234
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.00115937 eV
energy without entropy = -149.02031668 energy(sigma->0) = -149.00754514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2285742E+00 (-0.2284632E+00)
number of electron 64.0000010 magnetization
augmentation part 1.0292150 magnetization
Broyden mixing:
rms(total) = 0.24783E+01 rms(broyden)= 0.24771E+01
rms(prec ) = 0.27925E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3276.75752520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49802733
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01953892
eigenvalues EBANDS = -895.66332818
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22973361 eV
energy without entropy = -149.24927252 energy(sigma->0) = -149.23624658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1239642E+02 (-0.3760092E+01)
number of electron 64.0000014 magnetization
augmentation part 0.5826607 magnetization
Broyden mixing:
rms(total) = 0.13084E+01 rms(broyden)= 0.13082E+01
rms(prec ) = 0.14006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3390.41413726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.35210467
PAW double counting = 3165.00835628 -3066.30882166
entropy T*S EENTRO = 0.02695720
eigenvalues EBANDS = -776.15193672
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.83331409 eV
energy without entropy = -136.86027129 energy(sigma->0) = -136.84229982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1453856E+01 (-0.4696469E+00)
number of electron 64.0000015 magnetization
augmentation part 0.4620442 magnetization
Broyden mixing:
rms(total) = 0.60132E+00 rms(broyden)= 0.60112E+00
rms(prec ) = 0.66367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
1.2454 1.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3434.30104640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.09438956
PAW double counting = 5295.51019145 -5197.28896488
entropy T*S EENTRO = 0.02307508
eigenvalues EBANDS = -734.07126656
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.37945834 eV
energy without entropy = -135.40253342 energy(sigma->0) = -135.38715003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6307599E+00 (-0.9277325E-01)
number of electron 64.0000014 magnetization
augmentation part 0.4922979 magnetization
Broyden mixing:
rms(total) = 0.20920E+00 rms(broyden)= 0.20918E+00
rms(prec ) = 0.24964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
2.2237 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3455.11344666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.96872279
PAW double counting = 6195.70901947 -6097.68948031
entropy T*S EENTRO = 0.01976867
eigenvalues EBANDS = -714.29744579
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.74869841 eV
energy without entropy = -134.76846708 energy(sigma->0) = -134.75528797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1545711E+00 (-0.2883190E-01)
number of electron 64.0000014 magnetization
augmentation part 0.4981639 magnetization
Broyden mixing:
rms(total) = 0.59700E-01 rms(broyden)= 0.59653E-01
rms(prec ) = 0.95296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
2.2099 1.1575 1.1575 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3476.41197127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.45603167
PAW double counting = 6654.33194059 -6556.44793338
entropy T*S EENTRO = 0.01772957
eigenvalues EBANDS = -694.19408793
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59412734 eV
energy without entropy = -134.61185691 energy(sigma->0) = -134.60003720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1987261E-01 (-0.4958502E-02)
number of electron 64.0000014 magnetization
augmentation part 0.4921585 magnetization
Broyden mixing:
rms(total) = 0.40154E-01 rms(broyden)= 0.40135E-01
rms(prec ) = 0.68335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4552
1.9886 1.9886 0.9566 1.1712 1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3483.51529190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.73497510
PAW double counting = 6653.74390664 -6555.85353007
entropy T*S EENTRO = 0.01688462
eigenvalues EBANDS = -687.35536253
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57425474 eV
energy without entropy = -134.59113935 energy(sigma->0) = -134.57988294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.9088077E-02 (-0.9459693E-03)
number of electron 64.0000014 magnetization
augmentation part 0.4914538 magnetization
Broyden mixing:
rms(total) = 0.17194E-01 rms(broyden)= 0.17190E-01
rms(prec ) = 0.43019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.4928 2.4928 1.0173 1.0173 1.1326 1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3488.91646998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.87794337
PAW double counting = 6614.97548367 -6517.05172498
entropy T*S EENTRO = 0.01825660
eigenvalues EBANDS = -682.12281875
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56516666 eV
energy without entropy = -134.58342326 energy(sigma->0) = -134.57125219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.5506925E-02 (-0.8246480E-03)
number of electron 64.0000014 magnetization
augmentation part 0.4914041 magnetization
Broyden mixing:
rms(total) = 0.12805E-01 rms(broyden)= 0.12803E-01
rms(prec ) = 0.27590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
3.0246 2.5913 0.9469 1.2295 1.2295 1.1790 1.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3495.63937099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.09092496
PAW double counting = 6601.79784108 -6503.85623783
entropy T*S EENTRO = 0.01828961
eigenvalues EBANDS = -675.62526998
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55965973 eV
energy without entropy = -134.57794935 energy(sigma->0) = -134.56575627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4742901E-02 (-0.6442253E-03)
number of electron 64.0000014 magnetization
augmentation part 0.4908751 magnetization
Broyden mixing:
rms(total) = 0.10625E-01 rms(broyden)= 0.10622E-01
rms(prec ) = 0.17307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6815
3.6516 2.3770 2.1930 1.1106 1.1106 0.9480 1.0306 1.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3499.82504253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13899710
PAW double counting = 6572.25129254 -6474.29565412
entropy T*S EENTRO = 0.01710145
eigenvalues EBANDS = -671.50526048
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56440263 eV
energy without entropy = -134.58150409 energy(sigma->0) = -134.57010312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5726451E-02 (-0.2060843E-03)
number of electron 64.0000014 magnetization
augmentation part 0.4916059 magnetization
Broyden mixing:
rms(total) = 0.62996E-02 rms(broyden)= 0.62971E-02
rms(prec ) = 0.10246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8166
4.8091 2.6334 2.2396 1.2554 1.2554 0.9734 0.9734 1.1049 1.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3501.85625666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17457288
PAW double counting = 6580.05885053 -6482.10439057
entropy T*S EENTRO = 0.01746563
eigenvalues EBANDS = -669.51453431
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57012909 eV
energy without entropy = -134.58759472 energy(sigma->0) = -134.57595096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5200350E-02 (-0.1980785E-03)
number of electron 64.0000014 magnetization
augmentation part 0.4919447 magnetization
Broyden mixing:
rms(total) = 0.51313E-02 rms(broyden)= 0.51270E-02
rms(prec ) = 0.73806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8073
5.5670 2.5671 2.2932 1.2195 1.2195 1.1787 0.9646 0.9646 1.0492 1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3502.79382036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17187592
PAW double counting = 6578.72361035 -6480.76995807
entropy T*S EENTRO = 0.01816544
eigenvalues EBANDS = -668.57936613
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57532944 eV
energy without entropy = -134.59349488 energy(sigma->0) = -134.58138458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2835112E-02 (-0.3501874E-04)
number of electron 64.0000014 magnetization
augmentation part 0.4917990 magnetization
Broyden mixing:
rms(total) = 0.31791E-02 rms(broyden)= 0.31783E-02
rms(prec ) = 0.49464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8951
6.2295 2.8498 2.3421 1.8728 1.2612 1.2612 1.0806 1.0806 1.0665 0.9011
0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3502.92022149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16475370
PAW double counting = 6582.62928482 -6484.67542354
entropy T*S EENTRO = 0.01785186
eigenvalues EBANDS = -668.44857331
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57816455 eV
energy without entropy = -134.59601641 energy(sigma->0) = -134.58411517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3821581E-02 (-0.5242703E-04)
number of electron 64.0000014 magnetization
augmentation part 0.4917749 magnetization
Broyden mixing:
rms(total) = 0.16361E-02 rms(broyden)= 0.16353E-02
rms(prec ) = 0.26720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9734
7.0726 3.3991 2.4320 2.2773 1.0409 1.0409 1.1790 1.1790 1.1042 0.9394
1.0083 1.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3503.03747177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15355157
PAW double counting = 6586.20556686 -6488.25203881
entropy T*S EENTRO = 0.01772488
eigenvalues EBANDS = -668.32348226
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58198613 eV
energy without entropy = -134.59971100 energy(sigma->0) = -134.58789442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1426220E-02 (-0.1286909E-04)
number of electron 64.0000014 magnetization
augmentation part 0.4914674 magnetization
Broyden mixing:
rms(total) = 0.18098E-02 rms(broyden)= 0.18093E-02
rms(prec ) = 0.23715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9770
7.5385 3.5122 2.3561 2.3561 1.1017 1.1017 1.2297 1.2297 1.2215 1.2215
0.9239 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3503.14919156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15356290
PAW double counting = 6586.76853674 -6488.81600251
entropy T*S EENTRO = 0.01774496
eigenvalues EBANDS = -668.21222629
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58341235 eV
energy without entropy = -134.60115731 energy(sigma->0) = -134.58932734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6715100E-03 (-0.7895493E-05)
number of electron 64.0000014 magnetization
augmentation part 0.4913554 magnetization
Broyden mixing:
rms(total) = 0.98628E-03 rms(broyden)= 0.98554E-03
rms(prec ) = 0.13720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
7.7781 3.7401 2.4226 2.4226 1.0865 1.0865 1.3598 1.3598 1.2257 1.2257
0.9206 0.9206 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3503.16059018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15240040
PAW double counting = 6584.38903762 -6486.43653926
entropy T*S EENTRO = 0.01787008
eigenvalues EBANDS = -668.20042594
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58408386 eV
energy without entropy = -134.60195394 energy(sigma->0) = -134.59004055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3856091E-03 (-0.2711271E-05)
number of electron 64.0000014 magnetization
augmentation part 0.4914871 magnetization
Broyden mixing:
rms(total) = 0.77893E-03 rms(broyden)= 0.77865E-03
rms(prec ) = 0.10071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0469
8.1957 4.6181 2.7405 2.4958 2.1405 1.0680 1.0680 1.2269 1.2269 1.0677
1.0677 1.0140 0.8917 0.9412 0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3503.14634182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15135869
PAW double counting = 6583.36514486 -6485.41225179
entropy T*S EENTRO = 0.01785795
eigenvalues EBANDS = -668.21440077
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58446947 eV
energy without entropy = -134.60232741 energy(sigma->0) = -134.59042212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 361
total energy-change (2. order) :-0.2515290E-03 (-0.1676196E-05)
number of electron 64.0000014 magnetization
augmentation part 0.4915731 magnetization
Broyden mixing:
rms(total) = 0.60612E-03 rms(broyden)= 0.60599E-03
rms(prec ) = 0.72529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0458
8.5039 4.9566 2.8730 2.4351 2.0444 1.1241 1.1241 1.2559 1.2559 1.1061
1.1061 1.0481 0.9346 0.9346 1.0151 1.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3503.15270331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15185617
PAW double counting = 6582.79998028 -6484.84682284
entropy T*S EENTRO = 0.01784686
eigenvalues EBANDS = -668.20904158
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58472100 eV
energy without entropy = -134.60256786 energy(sigma->0) = -134.59066995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6750913E-04 (-0.7548924E-06)
number of electron 64.0000014 magnetization
augmentation part 0.4915705 magnetization
Broyden mixing:
rms(total) = 0.19364E-03 rms(broyden)= 0.19344E-03
rms(prec ) = 0.27141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0780
8.6346 5.5785 2.9698 2.4752 2.0167 2.0167 1.0939 1.0939 1.0720 1.0720
1.1762 1.1762 1.2217 0.9738 0.9738 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3503.15829771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15199647
PAW double counting = 6583.33363668 -6485.38044925
entropy T*S EENTRO = 0.01779424
eigenvalues EBANDS = -668.20363235
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58478851 eV
energy without entropy = -134.60258275 energy(sigma->0) = -134.59071992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.5049492E-04 (-0.6897675E-06)
number of electron 64.0000014 magnetization
augmentation part 0.4915152 magnetization
Broyden mixing:
rms(total) = 0.38558E-03 rms(broyden)= 0.38544E-03
rms(prec ) = 0.43701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0895
8.8728 5.8942 3.2312 2.5695 2.1679 2.1679 1.1553 1.1553 1.0868 1.0868
1.2196 1.2196 1.0088 1.0088 1.0210 0.9467 0.9467 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3503.16671436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15223313
PAW double counting = 6583.69322927 -6485.74009660
entropy T*S EENTRO = 0.01778570
eigenvalues EBANDS = -668.19543955
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58483900 eV
energy without entropy = -134.60262470 energy(sigma->0) = -134.59076757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1680258E-04 (-0.1682712E-06)
number of electron 64.0000014 magnetization
augmentation part 0.4915149 magnetization
Broyden mixing:
rms(total) = 0.23700E-03 rms(broyden)= 0.23698E-03
rms(prec ) = 0.27093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1029
8.9537 6.2540 3.5303 2.6478 2.3568 1.6182 1.6182 1.1051 1.1051 1.4352
1.2348 1.1890 1.1890 1.0530 1.0530 0.9430 0.9430 0.8905 0.8345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3503.16540791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15205828
PAW double counting = 6583.62054971 -6485.66741688
entropy T*S EENTRO = 0.01780186
eigenvalues EBANDS = -668.19660427
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58485580 eV
energy without entropy = -134.60265766 energy(sigma->0) = -134.59078976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7442675E-05 (-0.3126341E-06)
number of electron 64.0000014 magnetization
augmentation part 0.4915149 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.00817198
-Hartree energ DENC = -3503.16129345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15182423
PAW double counting = 6583.48325687 -6485.53013580
entropy T*S EENTRO = 0.01782799
eigenvalues EBANDS = -668.20050649
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58486325 eV
energy without entropy = -134.60269124 energy(sigma->0) = -134.59080591
--------------------------------------------------------------------------------------------------------
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 -72.4087 2 -71.8964 3 -72.1028 4 -93.3185 5 -92.9723
6 -93.0587 7 -92.6983 8 -92.6476 9 -92.5792 10 -80.2132
11 -40.1911 12 -40.1121 13 -40.1983 14 -40.0514 15 -40.0665
16 -40.1800 17 -40.3120 18 -40.1936 19 -44.5268 20 -39.6254
21 -39.6457 22 -39.9084 23 -39.7924 24 -39.7739 25 -39.6862
26 -39.7519 27 -39.7387 28 -42.8220 29 -42.6107
E-fermi : -5.0371 XC(G=0): -1.8700 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5668 2.00000
2 -20.2831 2.00000
3 -20.1628 2.00000
4 -19.5438 2.00000
5 -13.5691 2.00000
6 -13.0277 2.00000
7 -12.7108 2.00000
8 -12.6505 2.00000
9 -12.2043 2.00000
10 -11.3118 2.00000
11 -11.1491 2.00000
12 -10.7809 2.00000
13 -9.3802 2.00000
14 -9.2810 2.00000
15 -9.1062 2.00000
16 -8.8595 2.00000
17 -8.7648 2.00000
18 -8.3697 2.00000
19 -8.2302 2.00000
20 -7.9824 2.00000
21 -7.8367 2.00000
22 -7.6541 2.00000
23 -7.4407 2.00000
24 -7.2874 2.00000
25 -7.2663 2.00000
26 -7.2156 2.00000
27 -7.1356 2.00000
28 -6.9468 2.00000
29 -6.9267 2.00000
30 -5.8470 2.00000
31 -5.4132 2.02306
32 -5.1960 1.97736
33 -0.6064 -0.00000
34 -0.3354 -0.00000
35 -0.0721 -0.00000
36 0.0749 -0.00000
37 0.2131 -0.00000
38 0.4176 0.00000
39 0.5069 0.00000
40 0.6773 0.00000
41 0.7095 0.00000
42 0.7792 0.00000
43 0.8915 0.00000
44 0.9221 0.00000
45 1.0390 0.00000
46 1.1224 0.00000
47 1.2007 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5667 2.00000
2 -20.2831 2.00000
3 -20.1628 2.00000
4 -19.5438 2.00000
5 -13.5691 2.00000
6 -13.0276 2.00000
7 -12.7108 2.00000
8 -12.6504 2.00000
9 -12.2041 2.00000
10 -11.3116 2.00000
11 -11.1488 2.00000
12 -10.7808 2.00000
13 -9.3801 2.00000
14 -9.2809 2.00000
15 -9.1061 2.00000
16 -8.8594 2.00000
17 -8.7646 2.00000
18 -8.3696 2.00000
19 -8.2302 2.00000
20 -7.9823 2.00000
21 -7.8368 2.00000
22 -7.6541 2.00000
23 -7.4405 2.00000
24 -7.2873 2.00000
25 -7.2660 2.00000
26 -7.2156 2.00000
27 -7.1355 2.00000
28 -6.9467 2.00000
29 -6.9267 2.00000
30 -5.8469 2.00000
31 -5.4129 2.02317
32 -5.1959 1.97694
33 -0.6140 -0.00000
34 -0.2539 -0.00000
35 -0.0497 -0.00000
36 0.1077 -0.00000
37 0.1526 -0.00000
38 0.4495 0.00000
39 0.4944 0.00000
40 0.6963 0.00000
41 0.7719 0.00000
42 0.7992 0.00000
43 0.8705 0.00000
44 0.9042 0.00000
45 0.9727 0.00000
46 1.0236 0.00000
47 1.1369 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5667 2.00000
2 -20.2830 2.00000
3 -20.1628 2.00000
4 -19.5438 2.00000
5 -13.5690 2.00000
6 -13.0276 2.00000
7 -12.7108 2.00000
8 -12.6504 2.00000
9 -12.2042 2.00000
10 -11.3117 2.00000
11 -11.1489 2.00000
12 -10.7808 2.00000
13 -9.3801 2.00000
14 -9.2810 2.00000
15 -9.1061 2.00000
16 -8.8593 2.00000
17 -8.7646 2.00000
18 -8.3696 2.00000
19 -8.2302 2.00000
20 -7.9823 2.00000
21 -7.8366 2.00000
22 -7.6541 2.00000
23 -7.4406 2.00000
24 -7.2874 2.00000
25 -7.2662 2.00000
26 -7.2157 2.00000
27 -7.1357 2.00000
28 -6.9468 2.00000
29 -6.9266 2.00000
30 -5.8466 2.00000
31 -5.4127 2.02324
32 -5.1958 1.97667
33 -0.6147 -0.00000
34 -0.3251 -0.00000
35 0.0013 -0.00000
36 0.1096 -0.00000
37 0.2337 -0.00000
38 0.3784 0.00000
39 0.5334 0.00000
40 0.5836 0.00000
41 0.7005 0.00000
42 0.7423 0.00000
43 0.8592 0.00000
44 1.0173 0.00000
45 1.0288 0.00000
46 1.1308 0.00000
47 1.1576 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5666 2.00000
2 -20.2830 2.00000
3 -20.1628 2.00000
4 -19.5438 2.00000
5 -13.5690 2.00000
6 -13.0276 2.00000
7 -12.7107 2.00000
8 -12.6504 2.00000
9 -12.2041 2.00000
10 -11.3115 2.00000
11 -11.1487 2.00000
12 -10.7806 2.00000
13 -9.3800 2.00000
14 -9.2808 2.00000
15 -9.1061 2.00000
16 -8.8592 2.00000
17 -8.7646 2.00000
18 -8.3696 2.00000
19 -8.2300 2.00000
20 -7.9822 2.00000
21 -7.8368 2.00000
22 -7.6541 2.00000
23 -7.4404 2.00000
24 -7.2872 2.00000
25 -7.2660 2.00000
26 -7.2156 2.00000
27 -7.1357 2.00000
28 -6.9468 2.00000
29 -6.9266 2.00000
30 -5.8466 2.00000
31 -5.4126 2.02328
32 -5.1956 1.97628
33 -0.6209 -0.00000
34 -0.2589 -0.00000
35 0.0112 -0.00000
36 0.1665 -0.00000
37 0.2065 -0.00000
38 0.4244 0.00000
39 0.5061 0.00000
40 0.5960 0.00000
41 0.7239 0.00000
42 0.8097 0.00000
43 0.8714 0.00000
44 0.9379 0.00000
45 1.0059 0.00000
46 1.0205 0.00000
47 1.0706 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
13.797 16.565 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.565 19.889 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.147 -0.002 -0.001 -9.871 -0.004 -0.002
-0.000 -0.000 -0.002 -7.098 -0.008 -0.004 -9.794 -0.013
-0.000 -0.000 -0.001 -0.008 -7.147 -0.002 -0.013 -9.871
0.000 0.001 -9.871 -0.004 -0.002 -12.976 -0.006 -0.002
0.000 0.000 -0.004 -9.794 -0.013 -0.006 -12.857 -0.020
-0.000 -0.000 -0.002 -0.013 -9.871 -0.002 -0.020 -12.975
total augmentation occupancy for first ion, spin component: 1
7.509 -3.434 -0.018 -0.002 0.017 0.004 -0.001 -0.006
-3.434 1.647 0.027 0.006 -0.010 -0.003 0.001 0.004
-0.018 0.027 2.359 0.014 0.023 -0.432 -0.008 -0.006
-0.002 0.006 0.014 2.058 0.055 -0.008 -0.243 -0.033
0.017 -0.010 0.023 0.055 2.351 -0.006 -0.033 -0.430
0.004 -0.003 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.006 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 2173.83256 -201.52124 -209.30507 189.32847 -66.77388 19.88952
Hartree 2512.53240 508.07061 482.57459 99.37043 -51.64864 11.78929
E(xc) -230.17421 -230.82058 -230.75615 0.18887 -0.02104 0.12216
Local -5326.27915 -960.80255 -926.93130 -285.12202 118.81535 -26.57585
n-local 108.89223 106.66404 104.37848 1.35445 0.66367 0.29978
augment -20.34992 -20.07184 -20.90041 0.07860 0.22430 -0.27300
Kinetic 772.54444 789.64799 792.19672 -5.04159 -1.28988 -5.23444
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5323615 -3.3642704 -3.2738453 0.1572067 -0.0301235 0.0174687
in kB -2.6201248 -2.4954434 -2.4283707 0.1166079 -0.0223440 0.0129574
external PRESSURE = -2.5146463 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
-----------------------------------------------------------------------------------------------
0.538E+02 0.231E+02 -.183E+02 -.538E+02 -.217E+02 0.187E+02 0.191E-01 -.138E+01 -.347E+00 -.170E-03 0.112E-04 0.314E-04
-.501E+02 -.932E+01 -.276E+02 0.493E+02 0.979E+01 0.264E+02 0.790E+00 -.469E+00 0.123E+01 0.177E-03 0.510E-04 0.112E-03
0.340E+02 0.407E+02 0.647E+02 -.277E+02 -.407E+02 -.581E+02 -.637E+01 -.475E-01 -.660E+01 0.201E-03 -.169E-04 -.110E-03
0.252E+02 -.946E+02 -.100E+03 -.258E+02 0.957E+02 0.103E+03 0.620E+00 -.109E+01 -.243E+01 -.305E-03 0.213E-03 0.339E-03
0.115E+03 -.371E+01 0.205E+02 -.118E+03 0.415E+01 -.208E+02 0.248E+01 -.437E+00 0.351E+00 -.294E-03 0.447E-04 -.294E-04
-.139E+02 0.138E+03 -.135E+02 0.145E+02 -.140E+03 0.138E+02 -.581E+00 0.210E+01 -.213E+00 0.219E-05 -.308E-03 0.465E-04
-.676E+02 0.139E+01 0.120E+03 0.674E+02 -.175E+01 -.122E+03 0.211E+00 0.372E+00 0.222E+01 -.297E-03 -.561E-04 -.117E-02
-.103E+03 -.601E+02 -.337E+02 0.104E+03 0.608E+02 0.338E+02 -.185E+01 -.652E+00 -.133E+00 0.108E-02 0.439E-03 0.216E-03
0.326E+02 0.479E+02 -.125E+03 -.332E+02 -.486E+02 0.128E+03 0.579E+00 0.638E+00 -.235E+01 -.481E-03 -.408E-03 0.937E-03
-.820E+02 -.107E+03 0.802E+02 0.117E+03 0.101E+03 -.671E+02 -.346E+02 0.600E+01 -.131E+02 -.636E-03 0.220E-03 -.267E-03
0.220E+02 -.461E+02 -.138E+02 -.238E+02 0.486E+02 0.142E+02 0.183E+01 -.251E+01 -.359E+00 -.343E-04 0.604E-05 0.157E-04
-.167E+02 -.770E+01 -.469E+02 0.186E+02 0.722E+01 0.494E+02 -.190E+01 0.476E+00 -.252E+01 -.435E-04 0.214E-04 0.279E-04
0.214E+02 -.366E+02 0.398E+01 -.222E+02 0.396E+02 -.405E+01 0.788E+00 -.299E+01 0.644E-01 -.237E-05 -.248E-05 0.213E-05
0.242E+02 0.175E+02 -.262E+02 -.258E+02 -.189E+02 0.285E+02 0.161E+01 0.141E+01 -.223E+01 0.123E-05 0.104E-04 -.122E-04
0.197E+02 0.154E+02 0.371E+02 -.204E+02 -.167E+02 -.397E+02 0.775E+00 0.129E+01 0.267E+01 -.156E-04 0.122E-04 0.344E-04
-.144E+02 0.282E+02 0.285E+02 0.163E+02 -.287E+02 -.308E+02 -.190E+01 0.516E+00 0.233E+01 -.331E-04 -.259E-04 0.143E-04
0.231E+02 0.409E+02 0.593E+00 -.254E+02 -.430E+02 -.774E+00 0.232E+01 0.202E+01 0.186E+00 0.151E-04 0.478E-05 0.147E-04
-.131E+02 0.240E+02 -.365E+02 0.146E+02 -.244E+02 0.391E+02 -.154E+01 0.451E+00 -.265E+01 -.287E-04 -.390E-04 0.126E-05
0.271E+02 -.393E+02 0.965E+02 -.298E+02 0.415E+02 -.104E+03 0.275E+01 -.224E+01 0.746E+01 -.164E-03 0.101E-03 -.287E-03
-.140E+02 -.341E+02 0.358E+02 0.148E+02 0.367E+02 -.374E+02 -.758E+00 -.252E+01 0.157E+01 0.246E-04 -.382E-04 -.414E-04
-.228E+02 0.354E+02 0.313E+02 0.241E+02 -.378E+02 -.326E+02 -.128E+01 0.244E+01 0.134E+01 0.515E-05 0.550E-04 -.309E-04
-.242E+02 -.156E+02 0.279E+02 0.256E+02 0.162E+02 -.306E+02 -.138E+01 -.575E+00 0.265E+01 0.242E-04 0.467E-06 0.187E-04
-.265E+02 0.166E+02 -.251E+02 0.282E+02 -.185E+02 0.267E+02 -.179E+01 0.185E+01 -.164E+01 0.989E-05 0.331E-04 -.107E-04
-.741E+01 -.396E+02 -.223E+02 0.715E+01 0.423E+02 0.238E+02 0.263E+00 -.263E+01 -.152E+01 0.387E-04 -.374E-04 0.596E-05
0.244E+02 -.158E+02 -.278E+02 -.270E+02 0.174E+02 0.282E+02 0.257E+01 -.161E+01 -.444E+00 0.431E-04 -.242E-04 0.338E-04
-.145E+02 0.353E+01 -.447E+02 0.161E+02 -.329E+01 0.472E+02 -.168E+01 -.238E+00 -.250E+01 -.176E-04 -.541E-05 0.145E-05
0.653E+01 0.446E+02 -.142E+02 -.728E+01 -.476E+02 0.138E+02 0.754E+00 0.294E+01 0.367E+00 0.103E-04 0.446E-04 0.389E-04
0.281E+02 0.725E+02 0.400E+02 -.308E+02 -.786E+02 -.427E+02 0.270E+01 0.614E+01 0.272E+01 0.352E-04 0.413E-04 0.106E-05
0.420E+02 -.447E+02 0.412E+01 -.471E+02 0.498E+02 -.325E+01 0.512E+01 -.505E+01 -.871E+00 0.870E-04 -.569E-04 -.311E-04
-----------------------------------------------------------------------------------------------
0.295E+02 -.421E+01 0.147E+02 0.782E-13 -.284E-13 0.102E-12 -.295E+02 0.422E+01 -.147E+02 -.767E-03 0.292E-03 -.951E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.11332 5.65197 6.25774 -0.001882 -0.011002 -0.008121
11.38599 5.78888 6.59118 -0.011488 0.001654 -0.015061
9.10508 5.27966 4.99440 -0.079915 -0.011423 -0.012550
5.14575 7.02972 6.49940 0.023310 0.005239 -0.000382
2.38665 5.77796 5.96707 0.005298 0.006011 -0.004013
4.78834 4.03039 6.31567 0.005131 0.004817 -0.000919
10.79294 5.58021 4.95605 0.022922 0.012391 0.001628
12.93346 6.52317 6.91743 -0.003492 0.000334 0.002255
10.41896 5.18165 7.91731 -0.000785 0.000011 0.005945
6.24444 7.25993 5.26453 -0.000046 -0.022828 0.000837
4.26577 8.22296 6.66111 0.011230 -0.005637 -0.003805
6.03066 6.79953 7.67155 0.005367 -0.002655 0.006642
2.02193 7.22379 5.93413 0.000886 0.005254 -0.006896
1.61876 5.09099 7.04737 -0.000478 0.000340 -0.000327
2.02024 5.14558 4.66330 0.003395 -0.003386 -0.001489
5.72193 3.78131 5.17590 0.000467 -0.001434 -0.003140
3.64982 3.06803 6.22219 0.001096 0.002143 0.005919
5.53187 3.81578 7.59188 0.004730 0.000671 0.000436
5.89311 7.52275 4.39766 0.022678 -0.008622 0.011633
11.16763 6.81379 4.19845 -0.000723 -0.001336 0.001818
11.40869 4.38507 4.30172 -0.012158 -0.001880 -0.001014
13.60504 6.79557 5.60880 -0.000358 0.001779 -0.001564
13.80900 5.61665 7.72086 -0.005428 -0.003746 -0.000558
12.80196 7.81228 7.66424 -0.003186 0.002015 0.002569
9.16913 5.96819 8.13641 -0.005836 0.001152 -0.002956
11.26791 5.31214 9.14442 -0.000800 -0.000005 0.001810
10.05561 3.74422 7.73744 0.001972 -0.003734 0.001605
8.72611 4.42036 4.60690 0.001830 0.039521 0.017951
8.38643 5.99309 5.11195 0.016263 -0.005643 0.001747
-----------------------------------------------------------------------------------
total drift: 0.009293 0.010505 -0.016695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5848632464 eV
energy without entropy= -134.6026912355 energy(sigma->0) = -134.59080591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.195 0.006 3.169
2 0.969 2.198 0.006 3.173
3 0.956 2.250 0.013 3.219
4 0.681 0.969 0.261 1.911
5 0.693 0.988 0.167 1.848
6 0.693 0.992 0.164 1.849
7 0.678 0.982 0.240 1.901
8 0.690 0.992 0.170 1.852
9 0.690 0.987 0.169 1.846
10 1.246 2.940 0.010 4.196
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 0.150 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 0.160 0.004 0.000 0.165
29 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 11.15 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411361. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3194. 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): 149.151
User time (sec): 148.063
System time (sec): 1.088
Elapsed time (sec): 149.290
Maximum memory used (kb): 1209808.
Average memory used (kb): N/A
Minor page faults: 160189
Major page faults: 0
Voluntary context switches: 2544