./iterations/neb0_image07_iter3_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 21:38:31
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 0.292 0.458 0.520- 4 1.74 5 1.76 6 1.76
2 0.742 0.495 0.551- 8 1.74 9 1.75 7 1.75
3 0.591 0.452 0.418- 28 1.02 29 1.03 7 1.71
4 0.361 0.572 0.541- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.177 0.468 0.496- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.337 0.322 0.525- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.703 0.477 0.414- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.846 0.556 0.578- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.678 0.444 0.661- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.433 0.592 0.437- 19 0.97 4 1.67
11 0.302 0.672 0.553- 4 1.49
12 0.420 0.553 0.638- 4 1.49
13 0.153 0.589 0.493- 5 1.49
14 0.126 0.411 0.586- 5 1.49
15 0.153 0.416 0.387- 5 1.49
16 0.399 0.302 0.430- 6 1.49
17 0.261 0.242 0.517- 6 1.49
18 0.387 0.305 0.631- 6 1.49
19 0.411 0.614 0.365- 10 0.97
20 0.728 0.580 0.351- 7 1.50
21 0.744 0.378 0.360- 7 1.50
22 0.890 0.579 0.469- 8 1.50
23 0.904 0.480 0.645- 8 1.50
24 0.837 0.663 0.640- 8 1.50
25 0.595 0.510 0.680- 9 1.49
26 0.735 0.455 0.764- 9 1.50
27 0.654 0.324 0.646- 9 1.49
28 0.565 0.381 0.385- 3 1.02
29 0.542 0.512 0.427- 3 1.03
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)
0.292081720 0.457725980 0.519715790
0.742492500 0.494712800 0.550777190
0.590801570 0.452013170 0.417684480
0.360570720 0.572490450 0.540543490
0.176848930 0.468265630 0.495699000
0.337075480 0.322450870 0.524813490
0.702895010 0.477181530 0.414427070
0.845590440 0.555925150 0.577920640
0.677995680 0.444160430 0.661175740
0.433486020 0.592488030 0.437071950
0.302249430 0.672144780 0.553317910
0.419968810 0.553437760 0.637746670
0.152633100 0.588780530 0.492989120
0.125723980 0.410967600 0.585819670
0.152536490 0.415600470 0.386964670
0.399276970 0.301963900 0.429728320
0.261065540 0.242413460 0.516810580
0.386655200 0.304778870 0.631148400
0.410645690 0.613800370 0.364619830
0.727857020 0.580225640 0.351340820
0.744138860 0.377692940 0.359938880
0.890353330 0.578629750 0.468850360
0.904052540 0.480384170 0.644945780
0.836842210 0.663410290 0.640180030
0.594623190 0.509695860 0.679594710
0.734561310 0.455032210 0.763564550
0.653670400 0.324333940 0.646241650
0.565329350 0.380598930 0.385360220
0.542412460 0.511662820 0.427429560
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)
0.29208172 0.45772598 0.51971579
0.74249250 0.49471280 0.55077719
0.59080157 0.45201317 0.41768448
0.36057072 0.57249045 0.54054349
0.17684893 0.46826563 0.49569900
0.33707548 0.32245087 0.52481349
0.70289501 0.47718153 0.41442707
0.84559044 0.55592515 0.57792064
0.67799568 0.44416043 0.66117574
0.43348602 0.59248803 0.43707195
0.30224943 0.67214478 0.55331791
0.41996881 0.55343776 0.63774667
0.15263310 0.58878053 0.49298912
0.12572398 0.41096760 0.58581967
0.15253649 0.41560047 0.38696467
0.39927697 0.30196390 0.42972832
0.26106554 0.24241346 0.51681058
0.38665520 0.30477887 0.63114840
0.41064569 0.61380037 0.36461983
0.72785702 0.58022564 0.35134082
0.74413886 0.37769294 0.35993888
0.89035333 0.57862975 0.46885036
0.90405254 0.48038417 0.64494578
0.83684221 0.66341029 0.64018003
0.59462319 0.50969586 0.67959471
0.73456131 0.45503221 0.76356455
0.65367040 0.32433394 0.64624165
0.56532935 0.38059893 0.38536022
0.54241246 0.51166282 0.42742956
position of ions in cartesian coordinates (Angst):
4.38122580 5.49271176 6.23658948
11.13738750 5.93655360 6.60932628
8.86202355 5.42415804 5.01221376
5.40856080 6.86988540 6.48652188
2.65273395 5.61918756 5.94838800
5.05613220 3.86941044 6.29776188
10.54342515 5.72617836 4.97312484
12.68385660 6.67110180 6.93504768
10.16993520 5.32992516 7.93410888
6.50229030 7.10985636 5.24486340
4.53374145 8.06573736 6.63981492
6.29953215 6.64125312 7.65296004
2.28949650 7.06536636 5.91586944
1.88585970 4.93161120 7.02983604
2.28804735 4.98720564 4.64357604
5.98915455 3.62356680 5.15673984
3.91598310 2.90896152 6.20172696
5.79982800 3.65734644 7.57378080
6.15968535 7.36560444 4.37543796
10.91785530 6.96270768 4.21608984
11.16208290 4.53231528 4.31926656
13.35529995 6.94355700 5.62620432
13.56078810 5.76461004 7.73934936
12.55263315 7.96092348 7.68216036
8.91934785 6.11635032 8.15513652
11.01841965 5.46038652 9.16277460
9.80505600 3.89200728 7.75489980
8.47994025 4.56718716 4.62432264
8.13618690 6.13995384 5.12915472
--------------------------------------------------------------------------------------------------------
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 411358. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3191. 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 2432
Maximum index for augmentation-charges 4329 (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) : 0.4060699E+03 (-0.1590163E+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 = 1889.55321923
-Hartree energ DENC = -3402.52214576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69821810
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03570817
eigenvalues EBANDS = -341.28905877
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.06990617 eV
energy without entropy = 406.10561435 energy(sigma->0) = 406.08180890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4183555E+03 (-0.3987891E+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 = 1889.55321923
-Hartree energ DENC = -3402.52214576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69821810
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00464868
eigenvalues EBANDS = -759.68486919
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.28554740 eV
energy without entropy = -12.29019608 energy(sigma->0) = -12.28709696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1283518E+03 (-0.1276603E+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 = 1889.55321923
-Hartree energ DENC = -3402.52214576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69821810
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01380720
eigenvalues EBANDS = -888.04581164
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.63733133 eV
energy without entropy = -140.65113853 energy(sigma->0) = -140.64193373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8317610E+01 (-0.8299590E+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 = 1889.55321923
-Hartree energ DENC = -3402.52214576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69821810
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01850289
eigenvalues EBANDS = -896.36811709
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.95494108 eV
energy without entropy = -148.97344397 energy(sigma->0) = -148.96110871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2232126E+00 (-0.2230960E+00)
number of electron 63.9999963 magnetization
augmentation part 1.0280177 magnetization
Broyden mixing:
rms(total) = 0.24752E+01 rms(broyden)= 0.24741E+01
rms(prec ) = 0.27884E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3402.52214576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69821810
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01873962
eigenvalues EBANDS = -896.59156638
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.17815364 eV
energy without entropy = -149.19689326 energy(sigma->0) = -149.18440018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1232654E+02 (-0.3680958E+01)
number of electron 63.9999963 magnetization
augmentation part 0.5876183 magnetization
Broyden mixing:
rms(total) = 0.13064E+01 rms(broyden)= 0.13062E+01
rms(prec ) = 0.13992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
1.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3515.45688696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.48923843
PAW double counting = 3165.15209223 -3066.44998440
entropy T*S EENTRO = 0.02203568
eigenvalues EBANDS = -777.80731849
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.85161284 eV
energy without entropy = -136.87364851 energy(sigma->0) = -136.85895806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1470229E+01 (-0.4739360E+00)
number of electron 63.9999963 magnetization
augmentation part 0.4640873 magnetization
Broyden mixing:
rms(total) = 0.59864E+00 rms(broyden)= 0.59843E+00
rms(prec ) = 0.66124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
1.2659 1.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3560.02853743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.26435348
PAW double counting = 5312.11626669 -5213.90613348
entropy T*S EENTRO = 0.02040764
eigenvalues EBANDS = -735.04695140
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.38138383 eV
energy without entropy = -135.40179147 energy(sigma->0) = -135.38818638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6309642E+00 (-0.9177303E-01)
number of electron 63.9999963 magnetization
augmentation part 0.4944910 magnetization
Broyden mixing:
rms(total) = 0.20542E+00 rms(broyden)= 0.20540E+00
rms(prec ) = 0.24713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
2.2238 1.1198 1.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3580.71981345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.10905599
PAW double counting = 6203.67809949 -6105.66830180
entropy T*S EENTRO = 0.01908838
eigenvalues EBANDS = -715.36775886
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.75041958 eV
energy without entropy = -134.76950797 energy(sigma->0) = -134.75678238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1603296E+00 (-0.2755974E-01)
number of electron 63.9999964 magnetization
augmentation part 0.5001380 magnetization
Broyden mixing:
rms(total) = 0.58116E-01 rms(broyden)= 0.58069E-01
rms(prec ) = 0.95048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
2.2099 1.1758 1.1758 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3602.49221280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.60516838
PAW double counting = 6655.66919116 -6557.79475181
entropy T*S EENTRO = 0.01877853
eigenvalues EBANDS = -694.79547408
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59008995 eV
energy without entropy = -134.60886847 energy(sigma->0) = -134.59634946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2215305E-01 (-0.5517890E-02)
number of electron 63.9999965 magnetization
augmentation part 0.4933445 magnetization
Broyden mixing:
rms(total) = 0.39851E-01 rms(broyden)= 0.39834E-01
rms(prec ) = 0.67504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
2.1561 2.1561 0.9633 1.1815 1.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3610.59055590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.91273566
PAW double counting = 6654.01680042 -6556.13442895
entropy T*S EENTRO = 0.01866140
eigenvalues EBANDS = -686.99036021
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56793690 eV
energy without entropy = -134.58659830 energy(sigma->0) = -134.57415737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9662968E-02 (-0.1033974E-02)
number of electron 63.9999964 magnetization
augmentation part 0.4933969 magnetization
Broyden mixing:
rms(total) = 0.16112E-01 rms(broyden)= 0.16108E-01
rms(prec ) = 0.40574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
2.4820 2.4820 0.9937 0.9937 1.1413 1.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3616.26049624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.04872074
PAW double counting = 6610.43395724 -6512.51460364
entropy T*S EENTRO = 0.01894574
eigenvalues EBANDS = -681.48400845
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55827393 eV
energy without entropy = -134.57721968 energy(sigma->0) = -134.56458918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.4263311E-02 (-0.6764739E-03)
number of electron 63.9999965 magnetization
augmentation part 0.4938222 magnetization
Broyden mixing:
rms(total) = 0.13626E-01 rms(broyden)= 0.13624E-01
rms(prec ) = 0.28466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6158
2.9909 2.5584 0.9492 1.2087 1.2087 1.1973 1.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3621.72402374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21971835
PAW double counting = 6606.52814787 -6508.59626078
entropy T*S EENTRO = 0.01895293
eigenvalues EBANDS = -676.19975592
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55401062 eV
energy without entropy = -134.57296355 energy(sigma->0) = -134.56032827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4676027E-02 (-0.6888520E-03)
number of electron 63.9999965 magnetization
augmentation part 0.4928516 magnetization
Broyden mixing:
rms(total) = 0.10681E-01 rms(broyden)= 0.10676E-01
rms(prec ) = 0.17720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
3.9273 2.3306 2.3306 1.1466 1.1466 0.9725 0.9679 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3626.21249828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.28605632
PAW double counting = 6582.61655636 -6484.67101432
entropy T*S EENTRO = 0.01873540
eigenvalues EBANDS = -671.79573280
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55868665 eV
energy without entropy = -134.57742205 energy(sigma->0) = -134.56493178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5482151E-02 (-0.2849051E-03)
number of electron 63.9999965 magnetization
augmentation part 0.4935237 magnetization
Broyden mixing:
rms(total) = 0.75991E-02 rms(broyden)= 0.75951E-02
rms(prec ) = 0.11202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
4.2204 2.3473 2.3473 1.1937 1.1937 0.9667 0.8905 0.9709 0.9709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3628.46226714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.32175648
PAW double counting = 6584.30921785 -6486.36246941
entropy T*S EENTRO = 0.01887460
eigenvalues EBANDS = -669.58849186
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56416880 eV
energy without entropy = -134.58304340 energy(sigma->0) = -134.57046033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4159511E-02 (-0.1601241E-03)
number of electron 63.9999965 magnetization
augmentation part 0.4942463 magnetization
Broyden mixing:
rms(total) = 0.50374E-02 rms(broyden)= 0.50329E-02
rms(prec ) = 0.78402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
4.9964 2.3563 2.3563 1.2054 1.2054 1.0841 1.0841 1.0178 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3628.79506331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.31153249
PAW double counting = 6583.73507809 -6485.79021757
entropy T*S EENTRO = 0.01891470
eigenvalues EBANDS = -669.24778339
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56832831 eV
energy without entropy = -134.58724301 energy(sigma->0) = -134.57463321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4106023E-02 (-0.4006137E-04)
number of electron 63.9999965 magnetization
augmentation part 0.4940845 magnetization
Broyden mixing:
rms(total) = 0.39826E-02 rms(broyden)= 0.39815E-02
rms(prec ) = 0.58641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8104
5.7983 2.8115 2.3247 1.5014 1.2621 1.2621 1.0105 1.0105 1.1317 0.9009
0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.11717739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30149075
PAW double counting = 6587.30215420 -6489.35761775
entropy T*S EENTRO = 0.01887099
eigenvalues EBANDS = -668.91936580
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57243433 eV
energy without entropy = -134.59130532 energy(sigma->0) = -134.57872466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2642779E-02 (-0.1526529E-04)
number of electron 63.9999965 magnetization
augmentation part 0.4940941 magnetization
Broyden mixing:
rms(total) = 0.28773E-02 rms(broyden)= 0.28772E-02
rms(prec ) = 0.42342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9140
6.8550 3.0552 2.1803 2.1803 1.0202 1.0202 1.2076 1.2076 1.1448 1.1448
0.9763 0.9763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.29634867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29474792
PAW double counting = 6588.69961948 -6490.75542089
entropy T*S EENTRO = 0.01889701
eigenvalues EBANDS = -668.73578264
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57507711 eV
energy without entropy = -134.59397413 energy(sigma->0) = -134.58137612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2461256E-02 (-0.4553342E-04)
number of electron 63.9999965 magnetization
augmentation part 0.4937660 magnetization
Broyden mixing:
rms(total) = 0.17668E-02 rms(broyden)= 0.17649E-02
rms(prec ) = 0.24970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9021
7.0838 3.4396 2.3338 2.3338 1.1298 1.1298 1.1868 1.1868 1.0412 1.0412
1.0252 0.9350 0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.43337916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29186270
PAW double counting = 6589.61483157 -6491.67070559
entropy T*S EENTRO = 0.01887163
eigenvalues EBANDS = -668.59823020
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57753837 eV
energy without entropy = -134.59641000 energy(sigma->0) = -134.58382891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8351525E-03 (-0.1009880E-04)
number of electron 63.9999965 magnetization
augmentation part 0.4937390 magnetization
Broyden mixing:
rms(total) = 0.14782E-02 rms(broyden)= 0.14775E-02
rms(prec ) = 0.18701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8962
7.5082 3.5631 2.3214 2.3214 1.4425 1.1522 1.1522 1.2073 1.2073 0.9373
0.9373 1.0249 0.9596 0.8122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.42887932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.28886516
PAW double counting = 6589.39272596 -6491.44930353
entropy T*S EENTRO = 0.01885848
eigenvalues EBANDS = -668.59985094
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57837352 eV
energy without entropy = -134.59723200 energy(sigma->0) = -134.58465968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4361576E-03 (-0.4273184E-05)
number of electron 63.9999965 magnetization
augmentation part 0.4935816 magnetization
Broyden mixing:
rms(total) = 0.11561E-02 rms(broyden)= 0.11557E-02
rms(prec ) = 0.14621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0042
8.1072 4.5190 2.6580 2.4749 2.0100 1.0595 1.0595 1.1754 1.1754 1.2097
0.9406 0.9406 0.9079 0.9130 0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.48941323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29149122
PAW double counting = 6589.22472006 -6491.28165025
entropy T*S EENTRO = 0.01886645
eigenvalues EBANDS = -668.54203459
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57880968 eV
energy without entropy = -134.59767613 energy(sigma->0) = -134.58509850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.4019589E-03 (-0.3863248E-05)
number of electron 63.9999965 magnetization
augmentation part 0.4937374 magnetization
Broyden mixing:
rms(total) = 0.46719E-03 rms(broyden)= 0.46676E-03
rms(prec ) = 0.61100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9539
8.2734 4.6559 2.6946 2.3288 1.6377 1.6377 1.0495 1.0495 1.1524 1.1524
0.9631 0.9631 0.9984 0.9984 0.9398 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.46849665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29000652
PAW double counting = 6587.51824400 -6489.57449787
entropy T*S EENTRO = 0.01887819
eigenvalues EBANDS = -668.56255649
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57921164 eV
energy without entropy = -134.59808983 energy(sigma->0) = -134.58550437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5749570E-04 (-0.5042840E-06)
number of electron 63.9999965 magnetization
augmentation part 0.4938053 magnetization
Broyden mixing:
rms(total) = 0.33662E-03 rms(broyden)= 0.33642E-03
rms(prec ) = 0.45158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
8.3525 5.2264 2.8152 2.4285 1.9509 1.9509 1.0445 1.0445 1.2161 1.2161
0.9636 0.9636 0.9850 0.9850 0.8841 0.9656 0.9656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.46665216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.28996914
PAW double counting = 6587.97690803 -6490.03305251
entropy T*S EENTRO = 0.01886988
eigenvalues EBANDS = -668.56452218
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57926913 eV
energy without entropy = -134.59813901 energy(sigma->0) = -134.58555909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) :-0.9766025E-04 (-0.5487364E-06)
number of electron 63.9999965 magnetization
augmentation part 0.4938131 magnetization
Broyden mixing:
rms(total) = 0.24973E-03 rms(broyden)= 0.24966E-03
rms(prec ) = 0.30768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0533
8.7481 5.9522 3.2425 2.4630 2.0082 2.0082 1.5182 1.0335 1.0335 0.9728
0.9728 1.1472 1.1472 1.0340 1.0340 0.9043 0.8700 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.46247300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.28976928
PAW double counting = 6588.29478566 -6490.35073710
entropy T*S EENTRO = 0.01886482
eigenvalues EBANDS = -668.56878713
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57936679 eV
energy without entropy = -134.59823162 energy(sigma->0) = -134.58565507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3332136E-04 (-0.2650721E-06)
number of electron 63.9999965 magnetization
augmentation part 0.4937923 magnetization
Broyden mixing:
rms(total) = 0.21259E-03 rms(broyden)= 0.21256E-03
rms(prec ) = 0.24955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0757
8.9028 6.1853 3.5811 2.6124 2.0832 1.8533 1.5987 1.5987 1.0540 1.0540
1.1811 1.1811 0.9694 0.9694 0.9903 0.9359 0.9359 0.8760 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.47735664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29041216
PAW double counting = 6588.56785192 -6490.62388306
entropy T*S EENTRO = 0.01886676
eigenvalues EBANDS = -668.55450192
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57940012 eV
energy without entropy = -134.59826688 energy(sigma->0) = -134.58568904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1278191E-04 (-0.1742581E-06)
number of electron 63.9999965 magnetization
augmentation part 0.4937645 magnetization
Broyden mixing:
rms(total) = 0.88429E-04 rms(broyden)= 0.88299E-04
rms(prec ) = 0.10157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0675
9.0933 6.2055 3.8735 2.6608 2.2528 1.9320 1.9320 1.3922 1.0536 1.0536
1.1712 1.1712 0.9636 0.9636 0.9962 0.9962 0.9409 0.9135 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.48371740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29050188
PAW double counting = 6588.59214729 -6490.64836280
entropy T*S EENTRO = 0.01887032
eigenvalues EBANDS = -668.54806285
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57941290 eV
energy without entropy = -134.59828321 energy(sigma->0) = -134.58570300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3617415E-05 (-0.8446289E-07)
number of electron 63.9999965 magnetization
augmentation part 0.4937645 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1889.55321923
-Hartree energ DENC = -3629.48095901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29033647
PAW double counting = 6588.57106342 -6490.62726470
entropy T*S EENTRO = 0.01887031
eigenvalues EBANDS = -668.55067367
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57941652 eV
energy without entropy = -134.59828683 energy(sigma->0) = -134.58570662
--------------------------------------------------------------------------------------------------------
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 -72.4850 2 -71.8078 3 -71.8760 4 -93.4262 5 -93.0371
6 -93.1212 7 -92.5726 8 -92.5812 9 -92.5216 10 -80.4289
11 -40.2867 12 -40.2052 13 -40.2540 14 -40.1113 15 -40.1207
16 -40.2442 17 -40.3686 18 -40.2464 19 -44.7488 20 -39.5268
21 -39.5250 22 -39.8323 23 -39.7289 24 -39.7056 25 -39.6342
26 -39.6917 27 -39.6826 28 -42.6763 29 -42.2223
E-fermi : -4.9356 XC(G=0): -1.8617 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8033 2.00000
2 -20.2385 2.00000
3 -20.1197 2.00000
4 -19.4302 2.00000
5 -13.7386 2.00000
6 -13.0906 2.00000
7 -12.6203 2.00000
8 -12.5791 2.00000
9 -12.3202 2.00000
10 -11.3048 2.00000
11 -11.0753 2.00000
12 -10.7875 2.00000
13 -9.4849 2.00000
14 -9.2637 2.00000
15 -9.1726 2.00000
16 -8.8285 2.00000
17 -8.7722 2.00000
18 -8.3483 2.00000
19 -8.2562 2.00000
20 -7.9597 2.00000
21 -7.8627 2.00000
22 -7.6962 2.00000
23 -7.5112 2.00000
24 -7.3878 2.00000
25 -7.2358 2.00000
26 -7.1273 2.00000
27 -7.0628 2.00000
28 -7.0091 2.00000
29 -6.8747 2.00000
30 -5.9230 2.00000
31 -5.2979 2.02799
32 -5.0926 1.97244
33 -0.6392 -0.00000
34 -0.3773 -0.00000
35 -0.0948 -0.00000
36 0.1099 -0.00000
37 0.2669 -0.00000
38 0.4010 0.00000
39 0.5171 0.00000
40 0.6379 0.00000
41 0.7276 0.00000
42 0.7656 0.00000
43 0.9189 0.00000
44 0.9566 0.00000
45 1.0279 0.00000
46 1.1068 0.00000
47 1.2085 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8032 2.00000
2 -20.2385 2.00000
3 -20.1196 2.00000
4 -19.4301 2.00000
5 -13.7385 2.00000
6 -13.0905 2.00000
7 -12.6203 2.00000
8 -12.5791 2.00000
9 -12.3201 2.00000
10 -11.3046 2.00000
11 -11.0752 2.00000
12 -10.7874 2.00000
13 -9.4847 2.00000
14 -9.2636 2.00000
15 -9.1726 2.00000
16 -8.8284 2.00000
17 -8.7721 2.00000
18 -8.3482 2.00000
19 -8.2562 2.00000
20 -7.9597 2.00000
21 -7.8627 2.00000
22 -7.6962 2.00000
23 -7.5109 2.00000
24 -7.3875 2.00000
25 -7.2357 2.00000
26 -7.1273 2.00000
27 -7.0627 2.00000
28 -7.0091 2.00000
29 -6.8746 2.00000
30 -5.9229 2.00000
31 -5.2975 2.02812
32 -5.0925 1.97209
33 -0.6484 -0.00000
34 -0.3029 -0.00000
35 -0.0533 -0.00000
36 0.1202 -0.00000
37 0.1969 -0.00000
38 0.4452 0.00000
39 0.5117 0.00000
40 0.6937 0.00000
41 0.7806 0.00000
42 0.8015 0.00000
43 0.8406 0.00000
44 0.9145 0.00000
45 0.9686 0.00000
46 1.0293 0.00000
47 1.1905 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8033 2.00000
2 -20.2385 2.00000
3 -20.1196 2.00000
4 -19.4302 2.00000
5 -13.7384 2.00000
6 -13.0905 2.00000
7 -12.6203 2.00000
8 -12.5791 2.00000
9 -12.3201 2.00000
10 -11.3047 2.00000
11 -11.0752 2.00000
12 -10.7875 2.00000
13 -9.4847 2.00000
14 -9.2635 2.00000
15 -9.1726 2.00000
16 -8.8285 2.00000
17 -8.7720 2.00000
18 -8.3481 2.00000
19 -8.2562 2.00000
20 -7.9596 2.00000
21 -7.8627 2.00000
22 -7.6962 2.00000
23 -7.5111 2.00000
24 -7.3877 2.00000
25 -7.2357 2.00000
26 -7.1274 2.00000
27 -7.0628 2.00000
28 -7.0091 2.00000
29 -6.8747 2.00000
30 -5.9226 2.00000
31 -5.2974 2.02818
32 -5.0923 1.97159
33 -0.6479 -0.00000
34 -0.3750 -0.00000
35 0.0005 -0.00000
36 0.1299 -0.00000
37 0.2759 -0.00000
38 0.4039 0.00000
39 0.5088 0.00000
40 0.5898 0.00000
41 0.6748 0.00000
42 0.7588 0.00000
43 0.8624 0.00000
44 1.0297 0.00000
45 1.0473 0.00000
46 1.1105 0.00000
47 1.1585 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8032 2.00000
2 -20.2385 2.00000
3 -20.1196 2.00000
4 -19.4301 2.00000
5 -13.7384 2.00000
6 -13.0905 2.00000
7 -12.6202 2.00000
8 -12.5791 2.00000
9 -12.3201 2.00000
10 -11.3045 2.00000
11 -11.0750 2.00000
12 -10.7873 2.00000
13 -9.4846 2.00000
14 -9.2634 2.00000
15 -9.1726 2.00000
16 -8.8284 2.00000
17 -8.7719 2.00000
18 -8.3481 2.00000
19 -8.2561 2.00000
20 -7.9597 2.00000
21 -7.8627 2.00000
22 -7.6962 2.00000
23 -7.5109 2.00000
24 -7.3875 2.00000
25 -7.2356 2.00000
26 -7.1274 2.00000
27 -7.0628 2.00000
28 -7.0091 2.00000
29 -6.8746 2.00000
30 -5.9226 2.00000
31 -5.2972 2.02823
32 -5.0922 1.97137
33 -0.6555 -0.00000
34 -0.3145 -0.00000
35 0.0385 -0.00000
36 0.1588 -0.00000
37 0.2521 -0.00000
38 0.4329 0.00000
39 0.5199 0.00000
40 0.5806 0.00000
41 0.7230 0.00000
42 0.8147 0.00000
43 0.8716 0.00000
44 0.9335 0.00000
45 0.9862 0.00000
46 1.0234 0.00000
47 1.0765 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
13.806 16.576 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.576 19.903 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -7.156 -0.002 -0.001 -9.885 -0.004 -0.002
-0.000 -0.000 -0.002 -7.107 -0.008 -0.004 -9.808 -0.013
-0.000 -0.000 -0.001 -0.008 -7.156 -0.002 -0.013 -9.885
0.000 0.000 -9.885 -0.004 -0.002 -12.998 -0.006 -0.003
-0.000 -0.000 -0.004 -9.808 -0.013 -0.006 -12.879 -0.021
-0.000 -0.000 -0.002 -0.013 -9.885 -0.003 -0.021 -12.998
total augmentation occupancy for first ion, spin component: 1
7.507 -3.433 -0.012 0.005 0.019 0.002 -0.003 -0.007
-3.433 1.646 0.022 -0.001 -0.012 -0.002 0.002 0.005
-0.012 0.022 2.360 0.015 0.024 -0.432 -0.009 -0.007
0.005 -0.001 0.015 2.059 0.055 -0.009 -0.243 -0.033
0.019 -0.012 0.024 0.055 2.350 -0.007 -0.033 -0.430
0.002 -0.002 -0.432 -0.009 -0.007 0.087 0.003 0.002
-0.003 0.002 -0.009 -0.243 -0.033 0.003 0.033 0.010
-0.007 0.005 -0.007 -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 2187.68365 -145.17301 -152.95939 187.72964 -69.41617 30.95495
Hartree 2516.23347 567.79293 545.45494 103.09519 -53.90043 23.13549
E(xc) -230.21002 -230.92492 -230.89283 0.11868 -0.01635 0.10962
Local -5343.89500 -1077.41264 -1045.57796 -286.93485 123.56437 -49.13558
n-local 108.95946 106.55659 104.32960 1.59633 0.62681 0.44692
augment -20.35345 -20.03456 -20.91267 0.05145 0.23148 -0.28284
Kinetic 773.38570 790.55022 791.86833 -5.87613 -1.07254 -5.27644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7269052 -3.1760986 -3.2207084 -0.2196867 0.0171637 -0.0478714
in kB -2.0226785 -2.3558672 -2.3889564 -0.1629523 0.0127311 -0.0355085
external PRESSURE = -2.2558341 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
-----------------------------------------------------------------------------------------------
0.689E+02 0.257E+02 -.190E+02 -.690E+02 -.244E+02 0.191E+02 0.603E-01 -.123E+01 -.156E+00 -.114E-03 -.177E-03 0.203E-04
-.645E+02 -.104E+02 -.289E+02 0.636E+02 0.108E+02 0.276E+02 0.824E+00 -.424E+00 0.136E+01 0.484E-04 0.475E-05 0.105E-04
0.621E+01 0.493E+02 0.710E+02 -.974E+00 -.483E+02 -.643E+02 -.534E+01 -.968E+00 -.668E+01 0.188E-03 0.159E-03 0.208E-04
0.391E+02 -.964E+02 -.103E+03 -.399E+02 0.974E+02 0.106E+03 0.813E+00 -.103E+01 -.268E+01 0.382E-03 0.275E-03 -.260E-03
0.127E+03 -.264E+01 0.191E+02 -.130E+03 0.311E+01 -.196E+02 0.251E+01 -.468E+00 0.410E+00 -.326E-03 0.421E-05 -.164E-04
-.461E+01 0.142E+03 -.147E+02 0.523E+01 -.145E+03 0.149E+02 -.610E+00 0.212E+01 -.231E+00 0.353E-04 -.281E-03 0.280E-04
-.815E+02 0.999E+00 0.121E+03 0.809E+02 -.158E+01 -.123E+03 0.695E+00 0.573E+00 0.223E+01 -.338E-03 -.574E-04 -.507E-03
-.114E+03 -.605E+02 -.331E+02 0.116E+03 0.611E+02 0.331E+02 -.176E+01 -.651E+00 -.561E-01 0.483E-03 0.198E-03 0.115E-03
0.226E+02 0.478E+02 -.129E+03 -.231E+02 -.484E+02 0.132E+03 0.531E+00 0.607E+00 -.231E+01 -.217E-03 -.125E-03 0.405E-03
-.449E+02 -.126E+03 0.818E+02 0.779E+02 0.121E+03 -.681E+02 -.330E+02 0.518E+01 -.135E+02 0.413E-03 -.613E-04 0.161E-03
0.243E+02 -.467E+02 -.140E+02 -.262E+02 0.492E+02 0.143E+02 0.183E+01 -.253E+01 -.342E+00 -.239E-04 0.373E-04 0.481E-05
-.128E+02 -.822E+01 -.483E+02 0.148E+02 0.774E+01 0.508E+02 -.193E+01 0.480E+00 -.252E+01 0.195E-04 0.152E-04 -.618E-05
0.242E+02 -.358E+02 0.367E+01 -.250E+02 0.388E+02 -.374E+01 0.788E+00 -.299E+01 0.627E-01 -.298E-04 0.150E-04 0.634E-05
0.279E+02 0.172E+02 -.261E+02 -.295E+02 -.186E+02 0.283E+02 0.160E+01 0.141E+01 -.223E+01 -.203E-04 -.425E-06 0.199E-06
0.223E+02 0.154E+02 0.365E+02 -.231E+02 -.167E+02 -.391E+02 0.772E+00 0.129E+01 0.267E+01 -.264E-04 -.492E-05 0.157E-04
-.123E+02 0.306E+02 0.287E+02 0.142E+02 -.311E+02 -.311E+02 -.190E+01 0.515E+00 0.233E+01 -.722E-05 -.172E-04 -.438E-05
0.248E+02 0.411E+02 0.564E+00 -.271E+02 -.431E+02 -.748E+00 0.232E+01 0.202E+01 0.192E+00 0.155E-05 -.975E-05 0.100E-04
-.113E+02 0.254E+02 -.370E+02 0.129E+02 -.258E+02 0.397E+02 -.155E+01 0.448E+00 -.265E+01 -.123E-04 -.344E-04 0.143E-04
0.305E+02 -.407E+02 0.986E+02 -.333E+02 0.430E+02 -.106E+03 0.272E+01 -.222E+01 0.758E+01 0.151E-03 -.945E-04 0.324E-03
-.166E+02 -.345E+02 0.361E+02 0.173E+02 0.370E+02 -.377E+02 -.750E+00 -.250E+01 0.156E+01 0.334E-05 -.307E-04 -.213E-04
-.252E+02 0.355E+02 0.315E+02 0.265E+02 -.379E+02 -.329E+02 -.127E+01 0.243E+01 0.134E+01 -.102E-04 0.413E-04 -.178E-04
-.278E+02 -.154E+02 0.275E+02 0.291E+02 0.160E+02 -.302E+02 -.138E+01 -.573E+00 0.265E+01 0.165E-04 -.425E-05 0.700E-05
-.296E+02 0.161E+02 -.241E+02 0.313E+02 -.179E+02 0.258E+02 -.178E+01 0.184E+01 -.164E+01 0.108E-04 0.229E-04 0.622E-06
-.959E+01 -.395E+02 -.221E+02 0.933E+01 0.421E+02 0.236E+02 0.264E+00 -.262E+01 -.151E+01 0.242E-04 -.263E-04 0.153E-04
0.215E+02 -.163E+02 -.301E+02 -.240E+02 0.179E+02 0.305E+02 0.256E+01 -.160E+01 -.443E+00 0.257E-04 -.819E-05 0.114E-04
-.162E+02 0.337E+01 -.451E+02 0.178E+02 -.314E+01 0.476E+02 -.168E+01 -.237E+00 -.249E+01 -.502E-05 0.105E-04 0.132E-04
0.411E+01 0.451E+02 -.151E+02 -.486E+01 -.481E+02 0.147E+02 0.752E+00 0.293E+01 0.369E+00 -.415E-06 0.300E-04 0.197E-04
0.242E+02 0.743E+02 0.421E+02 -.269E+02 -.804E+02 -.449E+02 0.273E+01 0.612E+01 0.272E+01 0.642E-04 0.141E-03 0.457E-04
0.292E+02 -.398E+02 0.642E+01 -.342E+02 0.446E+02 -.561E+01 0.504E+01 -.493E+01 -.839E+00 0.705E-04 -.667E-04 -.192E-04
-----------------------------------------------------------------------------------------------
0.262E+02 -.298E+01 0.148E+02 0.142E-13 -.171E-12 0.103E-12 -.262E+02 0.299E+01 -.148E+02 0.807E-03 -.444E-04 0.396E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.38123 5.49271 6.23659 -0.014961 -0.025359 0.004070
11.13739 5.93655 6.60933 -0.000562 0.003042 -0.008236
8.86202 5.42416 5.01221 -0.102224 0.028914 0.009378
5.40856 6.86989 6.48652 -0.033115 0.013440 0.015497
2.65273 5.61919 5.94839 0.001910 0.006397 -0.001651
5.05613 3.86941 6.29776 0.002008 0.001496 0.000293
10.54343 5.72618 4.97312 0.093779 -0.006402 -0.007490
12.68386 6.67110 6.93505 -0.000693 0.003110 -0.002031
10.16994 5.32993 7.93411 0.008933 0.000702 -0.007380
6.50229 7.10986 5.24486 -0.092895 0.075806 0.111663
4.53374 8.06574 6.63981 -0.007182 0.005681 0.008939
6.29953 6.64125 7.65296 0.004368 0.001016 -0.002795
2.28950 7.06537 5.91587 0.001966 0.003920 -0.007085
1.88586 4.93161 7.02984 0.001532 0.004374 -0.007899
2.28805 4.98721 4.64358 0.003840 -0.000803 0.008116
5.98915 3.62357 5.15674 -0.007473 -0.007599 -0.003205
3.91598 2.90896 6.20173 0.006245 0.005263 0.007691
5.79983 3.65735 7.57378 0.000466 -0.001367 -0.001960
6.15969 7.36560 4.37544 -0.054497 0.043381 -0.098584
10.91786 6.96271 4.21609 0.000744 -0.017063 0.012718
11.16208 4.53232 4.31927 0.027917 0.002630 -0.008670
13.35530 6.94356 5.62620 -0.002613 0.002868 0.005146
13.56079 5.76461 7.73935 -0.004403 0.005528 -0.007144
12.55263 7.96092 7.68216 0.002222 -0.005815 0.000341
8.91935 6.11635 8.15514 0.007932 -0.007492 0.001064
11.01842 5.46039 9.16277 -0.009084 -0.003069 -0.006116
9.80506 3.89201 7.75490 0.000543 0.005410 0.007611
8.47994 4.56719 4.62432 0.035753 -0.018275 -0.000534
8.13619 6.13995 5.12915 0.129543 -0.119735 -0.021752
-----------------------------------------------------------------------------------
total drift: 0.022823 0.006348 0.008840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5794165152 eV
energy without entropy= -134.5982868267 energy(sigma->0) = -134.58570662
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.968 2.195 0.006 3.169
2 0.969 2.198 0.006 3.174
3 0.958 2.252 0.013 3.223
4 0.681 0.970 0.260 1.911
5 0.693 0.987 0.166 1.846
6 0.693 0.992 0.164 1.848
7 0.679 0.984 0.242 1.905
8 0.690 0.992 0.170 1.852
9 0.690 0.986 0.169 1.845
10 1.245 2.948 0.010 4.203
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 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.154 0.004 0.000 0.159
--------------------------------------------------
tot 11.14 15.53 1.21 27.88
total amount of memory used by VASP MPI-rank0 411358. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3191. 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): 147.451
User time (sec): 146.291
System time (sec): 1.160
Elapsed time (sec): 147.618
Maximum memory used (kb): 1203892.
Average memory used (kb): N/A
Minor page faults: 162306
Major page faults: 0
Voluntary context switches: 2518