./iterations/neb0_image03_iter9_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 21:54:02
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 0.268 0.475 0.522- 4 1.74 5 1.76 6 1.76
2 0.765 0.478 0.549- 8 1.74 7 1.75 9 1.75
3 0.613 0.436 0.416- 28 1.01 29 1.02 7 1.72
4 0.337 0.590 0.542- 12 1.49 11 1.49 10 1.66 1 1.74
5 0.153 0.486 0.498- 13 1.49 14 1.49 15 1.50 1 1.76
6 0.313 0.340 0.527- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.725 0.461 0.412- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.868 0.539 0.576- 23 1.49 24 1.50 22 1.50 2 1.74
9 0.700 0.428 0.659- 27 1.49 25 1.49 26 1.50 2 1.75
10 0.410 0.610 0.439- 19 0.97 4 1.66
11 0.278 0.690 0.556- 4 1.49
12 0.396 0.571 0.640- 4 1.49
13 0.129 0.606 0.495- 5 1.49
14 0.102 0.429 0.588- 5 1.49
15 0.129 0.433 0.389- 5 1.50
16 0.376 0.319 0.432- 6 1.49
17 0.237 0.260 0.519- 6 1.49
18 0.363 0.322 0.633- 6 1.49
19 0.387 0.631 0.367- 10 0.97
20 0.750 0.564 0.349- 7 1.49
21 0.766 0.361 0.358- 7 1.50
22 0.913 0.562 0.467- 8 1.50
23 0.926 0.464 0.643- 8 1.49
24 0.859 0.647 0.638- 8 1.50
25 0.617 0.493 0.678- 9 1.49
26 0.757 0.439 0.762- 9 1.50
27 0.676 0.308 0.644- 9 1.49
28 0.587 0.364 0.383- 3 1.01
29 0.565 0.495 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)
0.268253850 0.475250320 0.522008720
0.764569000 0.478331050 0.548685000
0.612547910 0.435761990 0.415695810
0.337231010 0.590173700 0.541939970
0.153162290 0.485881470 0.497815620
0.313262890 0.340214100 0.526812770
0.725130370 0.461017210 0.412494940
0.867769440 0.539487610 0.576079780
0.700097420 0.427674330 0.659350320
0.410206600 0.609501250 0.439240380
0.278459290 0.689650490 0.555642190
0.396167560 0.571005860 0.639888070
0.128878630 0.606375210 0.495065940
0.102043220 0.428608950 0.587824690
0.128756740 0.433200900 0.389110090
0.375562580 0.319498620 0.431863660
0.237385530 0.260010420 0.519017910
0.362893590 0.322371340 0.633217810
0.386949790 0.631280820 0.367056290
0.750018960 0.563743760 0.349370690
0.766107450 0.361302250 0.357981760
0.912531380 0.562198910 0.466902380
0.926080830 0.464003310 0.642926020
0.858990120 0.646959570 0.638166860
0.616800410 0.493274690 0.677534230
0.756716570 0.438611510 0.761535080
0.675891810 0.307959100 0.644272610
0.587286680 0.364299710 0.383412690
0.564682020 0.495319900 0.425508320
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)
0.26825385 0.47525032 0.52200872
0.76456900 0.47833105 0.54868500
0.61254791 0.43576199 0.41569581
0.33723101 0.59017370 0.54193997
0.15316229 0.48588147 0.49781562
0.31326289 0.34021410 0.52681277
0.72513037 0.46101721 0.41249494
0.86776944 0.53948761 0.57607978
0.70009742 0.42767433 0.65935032
0.41020660 0.60950125 0.43924038
0.27845929 0.68965049 0.55564219
0.39616756 0.57100586 0.63988807
0.12887863 0.60637521 0.49506594
0.10204322 0.42860895 0.58782469
0.12875674 0.43320090 0.38911009
0.37556258 0.31949862 0.43186366
0.23738553 0.26001042 0.51901791
0.36289359 0.32237134 0.63321781
0.38694979 0.63128082 0.36705629
0.75001896 0.56374376 0.34937069
0.76610745 0.36130225 0.35798176
0.91253138 0.56219891 0.46690238
0.92608083 0.46400331 0.64292602
0.85899012 0.64695957 0.63816686
0.61680041 0.49327469 0.67753423
0.75671657 0.43861151 0.76153508
0.67589181 0.30795910 0.64427261
0.58728668 0.36429971 0.38341269
0.56468202 0.49531990 0.42550832
position of ions in cartesian coordinates (Angst):
4.02380775 5.70300384 6.26410464
11.46853500 5.73997260 6.58422000
9.18821865 5.22914388 4.98834972
5.05846515 7.08208440 6.50327964
2.29743435 5.83057764 5.97378744
4.69894335 4.08256920 6.32175324
10.87695555 5.53220652 4.94993928
13.01654160 6.47385132 6.91295736
10.50146130 5.13209196 7.91220384
6.15309900 7.31401500 5.27088456
4.17688935 8.27580588 6.66770628
5.94251340 6.85207032 7.67865684
1.93317945 7.27650252 5.94079128
1.53064830 5.14330740 7.05389628
1.93135110 5.19841080 4.66932108
5.63343870 3.83398344 5.18236392
3.56078295 3.12012504 6.22821492
5.44340385 3.86845608 7.59861372
5.80424685 7.57536984 4.40467548
11.25028440 6.76492512 4.19244828
11.49161175 4.33562700 4.29578112
13.68797070 6.74638692 5.60282856
13.89121245 5.56803972 7.71511224
12.88485180 7.76351484 7.65800232
9.25200615 5.91929628 8.13041076
11.35074855 5.26333812 9.13842096
10.13837715 3.69550920 7.73127132
8.80930020 4.37159652 4.60095228
8.47023030 5.94383880 5.10609984
--------------------------------------------------------------------------------------------------------
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 411352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3185. 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 2422
Maximum index for augmentation-charges 4348 (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) : 0.4038879E+03 (-0.1591723E+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 = 1733.61155800
-Hartree energ DENC = -3247.22665020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49211328
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00182760
eigenvalues EBANDS = -342.65269034
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.88788470 eV
energy without entropy = 403.88971230 energy(sigma->0) = 403.88849390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4172156E+03 (-0.3983605E+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 = 1733.61155800
-Hartree energ DENC = -3247.22665020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49211328
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00320501
eigenvalues EBANDS = -759.87337167
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.32776403 eV
energy without entropy = -13.33096904 energy(sigma->0) = -13.32883237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1269384E+03 (-0.1262847E+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 = 1733.61155800
-Hartree energ DENC = -3247.22665020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49211328
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01383271
eigenvalues EBANDS = -886.82235317
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.26611783 eV
energy without entropy = -140.27995054 energy(sigma->0) = -140.27072873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8726881E+01 (-0.8707829E+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 = 1733.61155800
-Hartree energ DENC = -3247.22665020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49211328
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01946770
eigenvalues EBANDS = -895.55486961
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.99299928 eV
energy without entropy = -149.01246698 energy(sigma->0) = -148.99948851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2407053E+00 (-0.2405971E+00)
number of electron 64.0000012 magnetization
augmentation part 1.0304153 magnetization
Broyden mixing:
rms(total) = 0.24791E+01 rms(broyden)= 0.24779E+01
rms(prec ) = 0.27935E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3247.22665020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49211328
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01982501
eigenvalues EBANDS = -895.79593222
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.23370458 eV
energy without entropy = -149.25352959 energy(sigma->0) = -149.24031291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1242561E+02 (-0.3771023E+01)
number of electron 64.0000010 magnetization
augmentation part 0.5841614 magnetization
Broyden mixing:
rms(total) = 0.13095E+01 rms(broyden)= 0.13093E+01
rms(prec ) = 0.14018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
1.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3361.05588774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.35410322
PAW double counting = 3165.89186962 -3067.19402361
entropy T*S EENTRO = 0.02745369
eigenvalues EBANDS = -776.08915627
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.80809164 eV
energy without entropy = -136.83554533 energy(sigma->0) = -136.81724287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1450309E+01 (-0.4748559E+00)
number of electron 64.0000010 magnetization
augmentation part 0.4623699 magnetization
Broyden mixing:
rms(total) = 0.60127E+00 rms(broyden)= 0.60107E+00
rms(prec ) = 0.66353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
1.2560 1.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3405.10668182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.10315832
PAW double counting = 5301.18024890 -5202.96172954
entropy T*S EENTRO = 0.02418716
eigenvalues EBANDS = -733.85451484
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.35778238 eV
energy without entropy = -135.38196954 energy(sigma->0) = -135.36584477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6288630E+00 (-0.9202140E-01)
number of electron 64.0000010 magnetization
augmentation part 0.4927326 magnetization
Broyden mixing:
rms(total) = 0.21034E+00 rms(broyden)= 0.21032E+00
rms(prec ) = 0.25069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
2.2269 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3425.75407955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.96489878
PAW double counting = 6195.11617877 -6097.09685604
entropy T*S EENTRO = 0.02018265
eigenvalues EBANDS = -714.23679347
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.72891940 eV
energy without entropy = -134.74910206 energy(sigma->0) = -134.73564695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1550336E+00 (-0.2959927E-01)
number of electron 64.0000010 magnetization
augmentation part 0.4988236 magnetization
Broyden mixing:
rms(total) = 0.59967E-01 rms(broyden)= 0.59921E-01
rms(prec ) = 0.95244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
2.2105 1.1570 1.1570 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3447.10849809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.46037151
PAW double counting = 6657.70112769 -6559.81781293
entropy T*S EENTRO = 0.01757766
eigenvalues EBANDS = -694.08420109
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57388580 eV
energy without entropy = -134.59146346 energy(sigma->0) = -134.57974502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1943453E-01 (-0.5025327E-02)
number of electron 64.0000011 magnetization
augmentation part 0.4928335 magnetization
Broyden mixing:
rms(total) = 0.40088E-01 rms(broyden)= 0.40070E-01
rms(prec ) = 0.68155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
1.9736 1.9736 0.9548 1.1710 1.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3454.13915295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.73668131
PAW double counting = 6655.89184100 -6558.00222085
entropy T*S EENTRO = 0.01648553
eigenvalues EBANDS = -687.31563473
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55445126 eV
energy without entropy = -134.57093679 energy(sigma->0) = -134.55994644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.8655439E-02 (-0.9289699E-03)
number of electron 64.0000011 magnetization
augmentation part 0.4919798 magnetization
Broyden mixing:
rms(total) = 0.17662E-01 rms(broyden)= 0.17659E-01
rms(prec ) = 0.43312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
2.4874 2.4874 1.0207 1.0207 1.1339 1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3459.44776310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.87859362
PAW double counting = 6617.80107586 -6519.87870666
entropy T*S EENTRO = 0.01786441
eigenvalues EBANDS = -682.17440939
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54579582 eV
energy without entropy = -134.56366024 energy(sigma->0) = -134.55175063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.5380062E-02 (-0.8581141E-03)
number of electron 64.0000011 magnetization
augmentation part 0.4918878 magnetization
Broyden mixing:
rms(total) = 0.12732E-01 rms(broyden)= 0.12730E-01
rms(prec ) = 0.27520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
2.9870 2.5852 0.9333 1.2071 1.2071 1.1813 1.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3466.24825941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.09515960
PAW double counting = 6602.70004034 -6504.75968689
entropy T*S EENTRO = 0.01803839
eigenvalues EBANDS = -675.60325723
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54041576 eV
energy without entropy = -134.55845415 energy(sigma->0) = -134.54642856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.4335178E-02 (-0.5484871E-03)
number of electron 64.0000011 magnetization
augmentation part 0.4916073 magnetization
Broyden mixing:
rms(total) = 0.10202E-01 rms(broyden)= 0.10199E-01
rms(prec ) = 0.17328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6914
3.7360 2.3801 2.1944 1.1229 1.1229 0.9373 1.0189 1.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3470.15380920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13842221
PAW double counting = 6573.46994173 -6475.51551248
entropy T*S EENTRO = 0.01677213
eigenvalues EBANDS = -671.75811476
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54475094 eV
energy without entropy = -134.56152307 energy(sigma->0) = -134.55034165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5871152E-02 (-0.2071283E-03)
number of electron 64.0000011 magnetization
augmentation part 0.4921424 magnetization
Broyden mixing:
rms(total) = 0.65772E-02 rms(broyden)= 0.65750E-02
rms(prec ) = 0.10452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8058
4.7558 2.6505 2.2407 0.9679 0.9679 1.2281 1.2281 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3472.46874763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17815852
PAW double counting = 6580.46659896 -6482.51277848
entropy T*S EENTRO = 0.01690812
eigenvalues EBANDS = -669.48831102
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55062209 eV
energy without entropy = -134.56753022 energy(sigma->0) = -134.55625813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5348009E-02 (-0.1968178E-03)
number of electron 64.0000011 magnetization
augmentation part 0.4926953 magnetization
Broyden mixing:
rms(total) = 0.50353E-02 rms(broyden)= 0.50317E-02
rms(prec ) = 0.72171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8168
5.5779 2.5482 2.3237 1.2322 1.2322 1.2173 0.9717 0.9717 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.35990050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17421772
PAW double counting = 6579.49670654 -6481.54382205
entropy T*S EENTRO = 0.01779295
eigenvalues EBANDS = -668.59851421
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55597010 eV
energy without entropy = -134.57376306 energy(sigma->0) = -134.56190109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3263801E-02 (-0.3480457E-04)
number of electron 64.0000011 magnetization
augmentation part 0.4924606 magnetization
Broyden mixing:
rms(total) = 0.36545E-02 rms(broyden)= 0.36538E-02
rms(prec ) = 0.52273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
6.2737 2.9536 2.3356 1.9639 1.0774 1.0774 1.2393 1.2393 1.0423 0.9226
0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.56279069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16911022
PAW double counting = 6584.84427378 -6486.89193514
entropy T*S EENTRO = 0.01757048
eigenvalues EBANDS = -668.39301199
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55923390 eV
energy without entropy = -134.57680438 energy(sigma->0) = -134.56509073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3473545E-02 (-0.5000963E-04)
number of electron 64.0000011 magnetization
augmentation part 0.4923116 magnetization
Broyden mixing:
rms(total) = 0.13081E-02 rms(broyden)= 0.13066E-02
rms(prec ) = 0.23688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.2256 3.4738 2.3576 2.3576 1.0720 1.0720 1.1994 1.1994 1.1268 0.9400
1.0061 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.66339298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15807240
PAW double counting = 6588.32117148 -6490.36923933
entropy T*S EENTRO = 0.01736997
eigenvalues EBANDS = -668.28423843
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56270745 eV
energy without entropy = -134.58007742 energy(sigma->0) = -134.56849744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1407644E-02 (-0.1098738E-04)
number of electron 64.0000011 magnetization
augmentation part 0.4921350 magnetization
Broyden mixing:
rms(total) = 0.15851E-02 rms(broyden)= 0.15846E-02
rms(prec ) = 0.20948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0234
7.6381 3.6173 2.3736 2.3736 1.1018 1.1018 1.3820 1.3820 1.2207 1.2207
0.9301 0.9810 0.9810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.74103890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15699774
PAW double counting = 6588.02195149 -6490.07054903
entropy T*S EENTRO = 0.01739183
eigenvalues EBANDS = -668.20641766
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56411509 eV
energy without entropy = -134.58150693 energy(sigma->0) = -134.56991237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8039994E-03 (-0.5247091E-05)
number of electron 64.0000011 magnetization
augmentation part 0.4920282 magnetization
Broyden mixing:
rms(total) = 0.66029E-03 rms(broyden)= 0.66002E-03
rms(prec ) = 0.99620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0621
8.0871 3.9902 2.5742 2.5742 1.9568 1.0955 1.0955 1.1894 1.1894 1.2414
0.9317 0.9317 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.79487394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15781692
PAW double counting = 6585.63719206 -6487.68571096
entropy T*S EENTRO = 0.01745444
eigenvalues EBANDS = -668.15434705
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56491909 eV
energy without entropy = -134.58237354 energy(sigma->0) = -134.57073724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3277482E-03 (-0.3277582E-05)
number of electron 64.0000011 magnetization
augmentation part 0.4922002 magnetization
Broyden mixing:
rms(total) = 0.79260E-03 rms(broyden)= 0.79235E-03
rms(prec ) = 0.94226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0618
8.1664 4.4928 2.6052 2.6052 2.0303 1.1379 1.1379 1.2604 1.2604 1.2268
1.2268 0.9397 0.9397 0.9490 0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.74608566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15544505
PAW double counting = 6584.49110052 -6486.53918372
entropy T*S EENTRO = 0.01749172
eigenvalues EBANDS = -668.20156418
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56524684 eV
energy without entropy = -134.58273856 energy(sigma->0) = -134.57107741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1082570E-03 (-0.8383833E-06)
number of electron 64.0000011 magnetization
augmentation part 0.4922339 magnetization
Broyden mixing:
rms(total) = 0.34327E-03 rms(broyden)= 0.34309E-03
rms(prec ) = 0.44265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0707
8.5897 5.0179 2.9135 2.5253 2.1118 1.2138 1.2138 1.0823 1.0823 1.1998
1.1998 0.9512 0.9512 1.0148 1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.75704722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15614574
PAW double counting = 6584.95878807 -6487.00672042
entropy T*S EENTRO = 0.01745539
eigenvalues EBANDS = -668.19152609
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56535510 eV
energy without entropy = -134.58281049 energy(sigma->0) = -134.57117356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4422487E-04 (-0.3129803E-06)
number of electron 64.0000011 magnetization
augmentation part 0.4922183 magnetization
Broyden mixing:
rms(total) = 0.23726E-03 rms(broyden)= 0.23720E-03
rms(prec ) = 0.30506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1084
8.6995 5.5886 3.0040 2.3339 1.9972 1.9972 1.3157 1.3157 1.1034 1.1034
1.2154 1.2154 1.0997 0.9375 0.9375 0.9894 0.9894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.75718012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15606805
PAW double counting = 6584.93808204 -6486.98604320
entropy T*S EENTRO = 0.01744646
eigenvalues EBANDS = -668.19132200
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56539932 eV
energy without entropy = -134.58284578 energy(sigma->0) = -134.57121481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4687525E-04 (-0.3131071E-06)
number of electron 64.0000011 magnetization
augmentation part 0.4921905 magnetization
Broyden mixing:
rms(total) = 0.11278E-03 rms(broyden)= 0.11271E-03
rms(prec ) = 0.14967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1543
8.9801 6.1590 3.4890 2.6504 2.2113 2.2113 1.2133 1.2133 1.0883 1.0883
1.1842 1.1842 1.1857 1.0737 0.9944 0.9944 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.76496745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15630539
PAW double counting = 6585.53636739 -6487.58447832
entropy T*S EENTRO = 0.01743813
eigenvalues EBANDS = -668.18366078
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56544620 eV
energy without entropy = -134.58288433 energy(sigma->0) = -134.57125891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2026108E-04 (-0.2640565E-06)
number of electron 64.0000011 magnetization
augmentation part 0.4921609 magnetization
Broyden mixing:
rms(total) = 0.18876E-03 rms(broyden)= 0.18872E-03
rms(prec ) = 0.20982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0938
8.9625 6.2503 3.4500 2.6507 2.1940 2.0429 1.3248 1.3248 1.1047 1.1047
1.1956 1.1956 1.2139 1.2139 0.9796 0.9796 0.9127 0.9127 0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.76671051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15629163
PAW double counting = 6585.56334427 -6487.61141035
entropy T*S EENTRO = 0.01742965
eigenvalues EBANDS = -668.18196059
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56546646 eV
energy without entropy = -134.58289610 energy(sigma->0) = -134.57127634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1639796E-05 (-0.7227543E-07)
number of electron 64.0000011 magnetization
augmentation part 0.4921609 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.61155800
-Hartree energ DENC = -3473.76497315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15617176
PAW double counting = 6585.43432460 -6487.48235834
entropy T*S EENTRO = 0.01743633
eigenvalues EBANDS = -668.18361873
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56546810 eV
energy without entropy = -134.58290443 energy(sigma->0) = -134.57128021
--------------------------------------------------------------------------------------------------------
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 -72.3830 2 -71.9109 3 -72.1428 4 -93.2938 5 -92.9524
6 -93.0395 7 -92.7198 8 -92.6635 9 -92.5965 10 -80.1833
11 -40.1534 12 -40.0822 13 -40.1842 14 -40.0372 15 -40.0478
16 -40.1589 17 -40.2970 18 -40.1732 19 -44.5243 20 -39.6505
21 -39.6595 22 -39.9210 23 -39.8159 24 -39.7919 25 -39.7031
26 -39.7728 27 -39.7584 28 -42.8678 29 -42.6768
E-fermi : -5.0554 XC(G=0): -1.8711 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5552 2.00000
2 -20.3164 2.00000
3 -20.1365 2.00000
4 -19.5625 2.00000
5 -13.5538 2.00000
6 -13.0101 2.00000
7 -12.7330 2.00000
8 -12.6658 2.00000
9 -12.1869 2.00000
10 -11.3361 2.00000
11 -11.1802 2.00000
12 -10.7589 2.00000
13 -9.3724 2.00000
14 -9.2847 2.00000
15 -9.0851 2.00000
16 -8.8736 2.00000
17 -8.7369 2.00000
18 -8.3891 2.00000
19 -8.2062 2.00000
20 -8.0020 2.00000
21 -7.8209 2.00000
22 -7.6424 2.00000
23 -7.4262 2.00000
24 -7.3017 2.00000
25 -7.2509 2.00000
26 -7.2261 2.00000
27 -7.1473 2.00000
28 -6.9645 2.00000
29 -6.8931 2.00000
30 -5.8220 2.00000
31 -5.4370 2.02127
32 -5.2150 1.97914
33 -0.5953 -0.00000
34 -0.3219 -0.00000
35 -0.0656 -0.00000
36 0.0659 -0.00000
37 0.1935 -0.00000
38 0.4244 0.00000
39 0.5060 0.00000
40 0.6821 0.00000
41 0.7042 0.00000
42 0.7863 0.00000
43 0.8839 0.00000
44 0.9169 0.00000
45 1.0435 0.00000
46 1.1305 0.00000
47 1.2000 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5551 2.00000
2 -20.3164 2.00000
3 -20.1365 2.00000
4 -19.5625 2.00000
5 -13.5538 2.00000
6 -13.0101 2.00000
7 -12.7329 2.00000
8 -12.6658 2.00000
9 -12.1868 2.00000
10 -11.3359 2.00000
11 -11.1799 2.00000
12 -10.7588 2.00000
13 -9.3724 2.00000
14 -9.2845 2.00000
15 -9.0850 2.00000
16 -8.8735 2.00000
17 -8.7367 2.00000
18 -8.3890 2.00000
19 -8.2062 2.00000
20 -8.0019 2.00000
21 -7.8210 2.00000
22 -7.6424 2.00000
23 -7.4259 2.00000
24 -7.3016 2.00000
25 -7.2508 2.00000
26 -7.2260 2.00000
27 -7.1472 2.00000
28 -6.9643 2.00000
29 -6.8931 2.00000
30 -5.8218 2.00000
31 -5.4367 2.02138
32 -5.2149 1.97869
33 -0.6022 -0.00000
34 -0.2386 -0.00000
35 -0.0497 -0.00000
36 0.1041 -0.00000
37 0.1405 -0.00000
38 0.4498 0.00000
39 0.4904 0.00000
40 0.6916 0.00000
41 0.7660 0.00000
42 0.7983 0.00000
43 0.8834 0.00000
44 0.9039 0.00000
45 0.9738 0.00000
46 1.0231 0.00000
47 1.1279 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5551 2.00000
2 -20.3164 2.00000
3 -20.1365 2.00000
4 -19.5625 2.00000
5 -13.5537 2.00000
6 -13.0101 2.00000
7 -12.7329 2.00000
8 -12.6658 2.00000
9 -12.1868 2.00000
10 -11.3360 2.00000
11 -11.1800 2.00000
12 -10.7588 2.00000
13 -9.3723 2.00000
14 -9.2846 2.00000
15 -9.0850 2.00000
16 -8.8734 2.00000
17 -8.7368 2.00000
18 -8.3890 2.00000
19 -8.2062 2.00000
20 -8.0019 2.00000
21 -7.8208 2.00000
22 -7.6424 2.00000
23 -7.4261 2.00000
24 -7.3016 2.00000
25 -7.2509 2.00000
26 -7.2262 2.00000
27 -7.1473 2.00000
28 -6.9645 2.00000
29 -6.8930 2.00000
30 -5.8215 2.00000
31 -5.4365 2.02145
32 -5.2148 1.97847
33 -0.6033 -0.00000
34 -0.3088 -0.00000
35 -0.0003 -0.00000
36 0.1053 -0.00000
37 0.2149 -0.00000
38 0.3750 0.00000
39 0.5380 0.00000
40 0.5856 0.00000
41 0.7112 0.00000
42 0.7329 0.00000
43 0.8628 0.00000
44 1.0064 0.00000
45 1.0270 0.00000
46 1.1373 0.00000
47 1.1627 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5550 2.00000
2 -20.3164 2.00000
3 -20.1365 2.00000
4 -19.5624 2.00000
5 -13.5537 2.00000
6 -13.0101 2.00000
7 -12.7328 2.00000
8 -12.6658 2.00000
9 -12.1867 2.00000
10 -11.3358 2.00000
11 -11.1798 2.00000
12 -10.7586 2.00000
13 -9.3723 2.00000
14 -9.2844 2.00000
15 -9.0849 2.00000
16 -8.8733 2.00000
17 -8.7367 2.00000
18 -8.3890 2.00000
19 -8.2060 2.00000
20 -8.0019 2.00000
21 -7.8209 2.00000
22 -7.6424 2.00000
23 -7.4259 2.00000
24 -7.3015 2.00000
25 -7.2508 2.00000
26 -7.2261 2.00000
27 -7.1473 2.00000
28 -6.9644 2.00000
29 -6.8930 2.00000
30 -5.8216 2.00000
31 -5.4363 2.02149
32 -5.2146 1.97810
33 -0.6088 -0.00000
34 -0.2409 -0.00000
35 0.0036 -0.00000
36 0.1535 -0.00000
37 0.2065 -0.00000
38 0.4220 0.00000
39 0.5009 0.00000
40 0.6024 0.00000
41 0.7168 0.00000
42 0.8161 0.00000
43 0.8666 0.00000
44 0.9401 0.00000
45 1.0099 0.00000
46 1.0192 0.00000
47 1.0714 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
13.794 16.561 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.561 19.884 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.144 -0.002 -0.001 -9.866 -0.004 -0.001
-0.000 -0.000 -0.002 -7.095 -0.008 -0.004 -9.789 -0.013
-0.000 -0.000 -0.001 -0.008 -7.144 -0.001 -0.013 -9.866
0.001 0.001 -9.866 -0.004 -0.001 -12.968 -0.006 -0.002
0.000 0.000 -0.004 -9.789 -0.013 -0.006 -12.849 -0.020
-0.000 -0.000 -0.001 -0.013 -9.866 -0.002 -0.020 -12.968
total augmentation occupancy for first ion, spin component: 1
7.506 -3.432 -0.022 -0.003 0.016 0.005 -0.001 -0.006
-3.432 1.647 0.030 0.007 -0.010 -0.004 0.000 0.004
-0.022 0.030 2.359 0.013 0.022 -0.432 -0.008 -0.006
-0.003 0.007 0.013 2.058 0.054 -0.008 -0.243 -0.033
0.016 -0.010 0.022 0.054 2.351 -0.006 -0.033 -0.430
0.005 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.000 -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 2168.36841 -213.10367 -221.65509 195.82109 -66.74608 16.45612
Hartree 2509.35840 496.22437 468.18039 104.09346 -51.30782 8.65592
E(xc) -230.17794 -230.83081 -230.75897 0.19879 -0.02096 0.12288
Local -5317.69321 -937.34675 -900.08276 -296.30154 118.45716 -20.01529
n-local 108.75949 106.65650 104.36240 1.31988 0.63238 0.25943
augment -20.33406 -20.07368 -20.90162 0.07771 0.22433 -0.26923
Kinetic 772.69250 789.61813 792.17455 -5.03412 -1.29494 -5.21404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5571246 -3.3866198 -3.2118218 0.1752554 -0.0559269 -0.0042042
in kB -2.6384928 -2.5120210 -2.3823648 0.1299955 -0.0414837 -0.0031185
external PRESSURE = -2.5109596 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
-----------------------------------------------------------------------------------------------
0.488E+02 0.225E+02 -.181E+02 -.489E+02 -.211E+02 0.185E+02 0.310E-01 -.139E+01 -.383E+00 -.989E-04 0.136E-03 -.790E-04
-.455E+02 -.904E+01 -.274E+02 0.447E+02 0.952E+01 0.262E+02 0.797E+00 -.472E+00 0.122E+01 0.713E-04 0.293E-03 -.243E-03
0.417E+02 0.387E+02 0.630E+02 -.353E+02 -.388E+02 -.563E+02 -.655E+01 0.133E+00 -.662E+01 -.226E-03 -.209E-03 -.152E-03
0.214E+02 -.934E+02 -.999E+02 -.219E+02 0.946E+02 0.102E+03 0.504E+00 -.119E+01 -.224E+01 -.782E-03 -.374E-03 0.169E-03
0.111E+03 -.425E+01 0.210E+02 -.113E+03 0.467E+01 -.213E+02 0.244E+01 -.410E+00 0.313E+00 0.500E-03 0.251E-04 0.354E-04
-.172E+02 0.137E+03 -.133E+02 0.178E+02 -.139E+03 0.135E+02 -.556E+00 0.204E+01 -.175E+00 -.260E-03 0.363E-03 -.105E-04
-.635E+02 0.129E+01 0.120E+03 0.634E+02 -.164E+01 -.122E+03 0.116E+00 0.319E+00 0.217E+01 0.585E-03 0.216E-03 0.540E-03
-.982E+02 -.600E+02 -.341E+02 0.100E+03 0.606E+02 0.343E+02 -.189E+01 -.630E+00 -.199E+00 -.543E-03 -.254E-03 -.112E-03
0.357E+02 0.479E+02 -.124E+03 -.363E+02 -.485E+02 0.127E+03 0.616E+00 0.673E+00 -.239E+01 0.441E-03 0.173E-03 -.394E-03
-.917E+02 -.102E+03 0.798E+02 0.127E+03 0.963E+02 -.667E+02 -.348E+02 0.600E+01 -.131E+02 -.682E-03 0.214E-03 -.587E-03
0.213E+02 -.460E+02 -.138E+02 -.231E+02 0.485E+02 0.142E+02 0.183E+01 -.250E+01 -.362E+00 -.526E-04 -.881E-05 0.283E-05
-.178E+02 -.750E+01 -.464E+02 0.197E+02 0.703E+01 0.489E+02 -.189E+01 0.472E+00 -.251E+01 -.489E-04 0.277E-05 0.339E-04
0.205E+02 -.369E+02 0.408E+01 -.212E+02 0.399E+02 -.415E+01 0.785E+00 -.299E+01 0.655E-01 0.308E-04 0.166E-04 -.387E-05
0.228E+02 0.176E+02 -.263E+02 -.244E+02 -.190E+02 0.286E+02 0.161E+01 0.142E+01 -.223E+01 0.170E-04 -.603E-05 0.181E-04
0.187E+02 0.154E+02 0.373E+02 -.195E+02 -.167E+02 -.400E+02 0.772E+00 0.129E+01 0.267E+01 0.133E-04 0.576E-05 0.382E-05
-.153E+02 0.275E+02 0.284E+02 0.172E+02 -.280E+02 -.308E+02 -.191E+01 0.513E+00 0.233E+01 -.241E-04 -.180E-04 -.115E-04
0.224E+02 0.409E+02 0.629E+00 -.247E+02 -.429E+02 -.809E+00 0.232E+01 0.202E+01 0.186E+00 -.358E-05 0.883E-05 0.778E-05
-.138E+02 0.236E+02 -.363E+02 0.153E+02 -.240E+02 0.389E+02 -.154E+01 0.449E+00 -.264E+01 -.203E-04 -.307E-04 0.226E-04
0.259E+02 -.387E+02 0.965E+02 -.287E+02 0.410E+02 -.104E+03 0.275E+01 -.225E+01 0.751E+01 -.177E-03 0.986E-04 -.305E-03
-.132E+02 -.341E+02 0.358E+02 0.140E+02 0.366E+02 -.373E+02 -.759E+00 -.252E+01 0.158E+01 0.430E-04 0.272E-04 -.263E-04
-.221E+02 0.354E+02 0.312E+02 0.234E+02 -.378E+02 -.326E+02 -.128E+01 0.244E+01 0.134E+01 0.497E-04 -.412E-05 -.371E-04
-.228E+02 -.157E+02 0.281E+02 0.242E+02 0.163E+02 -.307E+02 -.137E+01 -.576E+00 0.264E+01 0.202E-04 0.753E-05 -.470E-04
-.253E+02 0.169E+02 -.255E+02 0.271E+02 -.187E+02 0.272E+02 -.180E+01 0.186E+01 -.165E+01 0.338E-04 -.232E-04 0.353E-04
-.661E+01 -.397E+02 -.224E+02 0.634E+01 0.424E+02 0.239E+02 0.264E+00 -.263E+01 -.151E+01 0.538E-05 0.268E-04 0.430E-04
0.253E+02 -.157E+02 -.272E+02 -.279E+02 0.173E+02 0.276E+02 0.257E+01 -.161E+01 -.443E+00 -.404E-04 0.393E-04 0.482E-04
-.139E+02 0.357E+01 -.447E+02 0.156E+02 -.333E+01 0.472E+02 -.168E+01 -.240E+00 -.250E+01 0.431E-04 0.294E-05 0.836E-04
0.728E+01 0.445E+02 -.139E+02 -.804E+01 -.475E+02 0.136E+02 0.755E+00 0.295E+01 0.370E+00 -.122E-04 -.503E-04 0.274E-04
0.294E+02 0.721E+02 0.395E+02 -.321E+02 -.783E+02 -.423E+02 0.271E+01 0.617E+01 0.274E+01 -.945E-04 -.184E-03 -.104E-03
0.448E+02 -.457E+02 0.358E+01 -.499E+02 0.507E+02 -.271E+01 0.510E+01 -.504E+01 -.871E+00 -.135E-03 0.123E-03 -.148E-05
-----------------------------------------------------------------------------------------------
0.301E+02 -.431E+01 0.147E+02 -.568E-13 0.995E-13 -.955E-13 -.301E+02 0.429E+01 -.147E+02 -.135E-02 0.616E-03 -.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.02381 5.70300 6.26410 0.022110 0.031548 -0.006335
11.46854 5.73997 6.58422 -0.005824 0.005959 0.033813
9.18822 5.22914 4.98835 -0.075556 0.085710 0.018544
5.05847 7.08208 6.50328 -0.035825 -0.022523 0.082354
2.29743 5.83058 5.97379 0.000206 0.005944 -0.014546
4.69894 4.08257 6.32175 0.012057 -0.011483 0.013520
10.87696 5.53221 4.94994 0.003346 -0.026873 -0.011165
13.01654 6.47385 6.91296 -0.022404 0.007845 -0.033716
10.50146 5.13209 7.91220 0.009226 0.017903 -0.027054
6.15310 7.31402 5.27088 0.078299 -0.040893 0.021882
4.17689 8.27581 6.66771 0.021432 -0.024573 -0.003722
5.94251 6.85207 7.67866 -0.009505 -0.000232 -0.020855
1.93318 7.27650 5.94079 0.000498 0.007533 -0.005745
1.53065 5.14331 7.05390 -0.000540 -0.001996 0.001774
1.93135 5.19841 4.66932 0.000293 0.001638 0.003948
5.63344 3.83398 5.18236 0.000481 -0.002797 -0.001859
3.56078 3.12013 6.22821 0.001348 -0.003293 0.006443
5.44340 3.86846 7.59861 -0.001840 0.001982 -0.011084
5.80425 7.57537 4.40468 -0.007543 0.016407 -0.065990
11.25028 6.76493 4.19245 0.002122 0.012815 -0.007584
11.49161 4.33563 4.29578 -0.016412 0.008231 0.000398
13.68797 6.74639 5.60283 -0.003128 -0.001791 0.014612
13.89121 5.56804 7.71511 -0.002317 -0.014249 0.013189
12.88485 7.76351 7.65800 -0.003702 0.008007 0.006045
9.25201 5.91930 8.13041 -0.006495 0.001890 -0.003356
11.35075 5.26334 9.13842 0.004124 0.001555 0.005654
10.13838 3.69551 7.73127 0.001365 -0.011912 0.001696
8.80930 4.37160 4.60095 -0.023255 -0.011475 -0.008759
8.47023 5.94384 5.10610 0.057439 -0.040875 -0.002103
-----------------------------------------------------------------------------------
total drift: -0.010290 -0.021566 -0.004370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5654680981 eV
energy without entropy= -134.5829044260 energy(sigma->0) = -134.57128021
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.194 0.006 3.169
2 0.969 2.197 0.006 3.173
3 0.956 2.250 0.013 3.219
4 0.680 0.969 0.262 1.911
5 0.693 0.988 0.167 1.848
6 0.692 0.993 0.164 1.849
7 0.679 0.982 0.240 1.901
8 0.691 0.992 0.169 1.852
9 0.690 0.987 0.168 1.846
10 1.246 2.942 0.010 4.198
11 0.151 0.001 0.000 0.152
12 0.151 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 0.155 0.006 0.000 0.161
20 0.152 0.001 0.000 0.152
21 0.151 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 0.161 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 411352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3185. 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): 147.942
User time (sec): 146.795
System time (sec): 1.148
Elapsed time (sec): 148.118
Maximum memory used (kb): 1207980.
Average memory used (kb): N/A
Minor page faults: 164917
Major page faults: 0
Voluntary context switches: 3231