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 2024.08.01 08:51:18
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 95
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 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 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
POTCAR: PAW_PBE C 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
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 = 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
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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.426 0.642 0.521- 3 1.02 4 1.02 33 1.93
2 0.345 0.697 0.443- 30 1.09
3 0.401 0.690 0.556- 1 1.02
4 0.440 0.679 0.467- 1 1.02
5 0.443 0.529 0.741- 26 1.10
6 0.428 0.622 0.669- 26 1.10
7 0.362 0.581 0.740- 26 1.10
8 0.578 0.472 0.490- 27 1.10
9 0.538 0.580 0.500- 27 1.10
10 0.543 0.508 0.594- 27 1.10
11 0.183 0.537 0.652- 28 1.10
12 0.183 0.421 0.623- 28 1.10
13 0.260 0.475 0.652- 28 1.10
14 0.131 0.274 0.408- 29 1.10
15 0.111 0.370 0.472- 29 1.10
16 0.133 0.381 0.357- 29 1.10
17 0.313 0.790 0.507- 30 1.06
18 0.294 0.778 0.393- 30 1.07
19 0.266 0.696 0.470- 30 1.08
20 0.204 0.555 0.344- 31 1.09
21 0.292 0.551 0.333- 31 1.09
22 0.243 0.466 0.286- 31 1.09
23 0.366 0.390 0.417- 25 1.11
24 0.344 0.369 0.526- 25 1.11
25 0.344 0.423 0.475- 23 1.11 24 1.11 32 1.86 33 1.99
26 0.406 0.562 0.699- 6 1.10 7 1.10 5 1.10 34 1.42
27 0.537 0.510 0.521- 9 1.10 8 1.10 10 1.10 35 1.42
28 0.212 0.484 0.618- 11 1.10 13 1.10 12 1.10 36 1.43
29 0.144 0.344 0.419- 14 1.10 16 1.10 15 1.10 37 1.43
30 0.305 0.744 0.454- 17 1.06 18 1.07 19 1.08 2 1.09
31 0.247 0.511 0.343- 20 1.09 22 1.09 21 1.09 32 1.86
32 0.254 0.447 0.450- 36 1.66 37 1.67 31 1.86 25 1.86
33 0.403 0.518 0.524- 35 1.65 34 1.65 1 1.93 25 1.99
34 0.384 0.504 0.630- 26 1.42 33 1.65
35 0.475 0.472 0.494- 27 1.42 33 1.65
36 0.220 0.511 0.527- 28 1.43 32 1.66
37 0.213 0.351 0.444- 29 1.43 32 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.426440930 0.642326600 0.521137140
0.345190410 0.696912730 0.442835990
0.401261270 0.690108190 0.555523680
0.440092040 0.679349260 0.467170390
0.443142460 0.529477080 0.741421850
0.428101240 0.621759650 0.669059540
0.362178420 0.581028700 0.739975660
0.577865560 0.472125130 0.489595880
0.538200730 0.579876930 0.499807750
0.542946480 0.507605590 0.593818540
0.183233250 0.536610160 0.652416660
0.183057510 0.421267140 0.622730430
0.259854320 0.474941870 0.652488570
0.131208350 0.273610140 0.408374280
0.110954460 0.370418810 0.472243000
0.133209200 0.381023660 0.357361940
0.313473570 0.789883650 0.506552370
0.294142510 0.777719560 0.393150810
0.266139160 0.695696900 0.469988470
0.204289250 0.555437880 0.343659320
0.292018860 0.550820270 0.333230970
0.242787670 0.465818300 0.286191390
0.366318090 0.390318980 0.416638190
0.344131170 0.369111800 0.526186670
0.343748560 0.423317160 0.475433850
0.405502450 0.562183470 0.698886560
0.536998970 0.509865070 0.520754620
0.211604340 0.484077550 0.617982910
0.144061010 0.344213390 0.419449670
0.304716970 0.743778250 0.454256470
0.247143770 0.510510350 0.343427570
0.254447360 0.446923050 0.449562440
0.403403250 0.517687350 0.523705830
0.383964470 0.503829300 0.630012630
0.475052970 0.471557480 0.494195090
0.220498670 0.511219500 0.527469920
0.212968100 0.350618250 0.443764760
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
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 23 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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
ROPT = -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= -0.914E-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 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 88.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.441061 0.833484 2.646801 0.194534
Thomas-Fermi vector in A = 1.416130
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 19
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.42644093 0.64232660 0.52113714
0.34519041 0.69691273 0.44283599
0.40126127 0.69010819 0.55552368
0.44009204 0.67934926 0.46717039
0.44314246 0.52947708 0.74142185
0.42810124 0.62175965 0.66905954
0.36217842 0.58102870 0.73997566
0.57786556 0.47212513 0.48959588
0.53820073 0.57987693 0.49980775
0.54294648 0.50760559 0.59381854
0.18323325 0.53661016 0.65241666
0.18305751 0.42126714 0.62273043
0.25985432 0.47494187 0.65248857
0.13120835 0.27361014 0.40837428
0.11095446 0.37041881 0.47224300
0.13320920 0.38102366 0.35736194
0.31347357 0.78988365 0.50655237
0.29414251 0.77771956 0.39315081
0.26613916 0.69569690 0.46998847
0.20428925 0.55543788 0.34365932
0.29201886 0.55082027 0.33323097
0.24278767 0.46581830 0.28619139
0.36631809 0.39031898 0.41663819
0.34413117 0.36911180 0.52618667
0.34374856 0.42331716 0.47543385
0.40550245 0.56218347 0.69888656
0.53699897 0.50986507 0.52075462
0.21160434 0.48407755 0.61798291
0.14406101 0.34421339 0.41944967
0.30471697 0.74377825 0.45425647
0.24714377 0.51051035 0.34342757
0.25444736 0.44692305 0.44956244
0.40340325 0.51768735 0.52370583
0.38396447 0.50382930 0.63001263
0.47505297 0.47155748 0.49419509
0.22049867 0.51121950 0.52746992
0.21296810 0.35061825 0.44376476
position of ions in cartesian coordinates (Angst):
8.52881860 9.63489900 7.81705710
6.90380820 10.45369095 6.64253985
8.02522540 10.35162285 8.33285520
8.80184080 10.19023890 7.00755585
8.86284920 7.94215620 11.12132775
8.56202480 9.32639475 10.03589310
7.24356840 8.71543050 11.09963490
11.55731120 7.08187695 7.34393820
10.76401460 8.69815395 7.49711625
10.85892960 7.61408385 8.90727810
3.66466500 8.04915240 9.78624990
3.66115020 6.31900710 9.34095645
5.19708640 7.12412805 9.78732855
2.62416700 4.10415210 6.12561420
2.21908920 5.55628215 7.08364500
2.66418400 5.71535490 5.36042910
6.26947140 11.84825475 7.59828555
5.88285020 11.66579340 5.89726215
5.32278320 10.43545350 7.04982705
4.08578500 8.33156820 5.15488980
5.84037720 8.26230405 4.99846455
4.85575340 6.98727450 4.29287085
7.32636180 5.85478470 6.24957285
6.88262340 5.53667700 7.89280005
6.87497120 6.34975740 7.13150775
8.11004900 8.43275205 10.48329840
10.73997940 7.64797605 7.81131930
4.23208680 7.26116325 9.26974365
2.88122020 5.16320085 6.29174505
6.09433940 11.15667375 6.81384705
4.94287540 7.65765525 5.15141355
5.08894720 6.70384575 6.74343660
8.06806500 7.76531025 7.85558745
7.67928940 7.55743950 9.45018945
9.50105940 7.07336220 7.41292635
4.40997340 7.66829250 7.91204880
4.25936200 5.25927375 6.65647140
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 283370. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4168. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2539
Maximum index for augmentation-charges 1512 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6636321E+03 (-0.2135720E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -8953.76948193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.73670930
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.00601815
eigenvalues EBANDS = -580.34768380
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.63209126 eV
energy without entropy = 663.62607311 energy(sigma->0) = 663.63008521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5889257E+03 (-0.5484017E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -8953.76948193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.73670930
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.03883394
eigenvalues EBANDS = -1169.30616225
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.70642860 eV
energy without entropy = 74.66759466 energy(sigma->0) = 74.69348395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2677294E+03 (-0.2664629E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -8953.76948193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.73670930
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01178592
eigenvalues EBANDS = -1437.00847848
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.02293565 eV
energy without entropy = -193.03472157 energy(sigma->0) = -193.02686429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2758236E+02 (-0.2749539E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -8953.76948193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.73670930
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01182118
eigenvalues EBANDS = -1464.59087093
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.60529284 eV
energy without entropy = -220.61711402 energy(sigma->0) = -220.60923323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6121065E+00 (-0.6115785E+00)
number of electron 88.0000019 magnetization
augmentation part 4.3764663 magnetization
Broyden mixing:
rms(total) = 0.27165E+01 rms(broyden)= 0.27137E+01
rms(prec ) = 0.29596E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -8953.76948193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.73670930
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01173058
eigenvalues EBANDS = -1465.20288679
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.21739930 eV
energy without entropy = -221.22912988 energy(sigma->0) = -221.22130949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2034858E+02 (-0.5147606E+01)
number of electron 88.0000017 magnetization
augmentation part 3.7185737 magnetization
Broyden mixing:
rms(total) = 0.13299E+01 rms(broyden)= 0.13295E+01
rms(prec ) = 0.14060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9147.41696000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.75012187
PAW double counting = 4235.33011751 -4214.86768608
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1260.07167475
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.86882329 eV
energy without entropy = -200.88041910 energy(sigma->0) = -200.87268856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2620619E+01 (-0.7153564E+00)
number of electron 88.0000017 magnetization
augmentation part 3.6022881 magnetization
Broyden mixing:
rms(total) = 0.65880E+00 rms(broyden)= 0.65866E+00
rms(prec ) = 0.69666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
1.2901 1.6840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9237.13503970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.90492422
PAW double counting = 6041.41413629 -6021.31383975
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1172.52564377
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.24820393 eV
energy without entropy = -198.25980037 energy(sigma->0) = -198.25206941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7917564E+00 (-0.1133170E+00)
number of electron 88.0000017 magnetization
augmentation part 3.6436306 magnetization
Broyden mixing:
rms(total) = 0.18408E+00 rms(broyden)= 0.18403E+00
rms(prec ) = 0.21406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
2.2803 1.1416 1.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9283.43707184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.54535021
PAW double counting = 7083.86942213 -7063.76295116
entropy T*S EENTRO = 0.01165717
eigenvalues EBANDS = -1128.07851642
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.45644755 eV
energy without entropy = -197.46810473 energy(sigma->0) = -197.46033328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1778980E+00 (-0.1979464E-01)
number of electron 88.0000017 magnetization
augmentation part 3.6129200 magnetization
Broyden mixing:
rms(total) = 0.62312E-01 rms(broyden)= 0.62270E-01
rms(prec ) = 0.90998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
2.2175 1.0562 1.0562 1.6736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9315.17259900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.05707113
PAW double counting = 7454.75226985 -7434.72066273
entropy T*S EENTRO = 0.01164949
eigenvalues EBANDS = -1097.60194062
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.27854954 eV
energy without entropy = -197.29019903 energy(sigma->0) = -197.28243271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3535447E-01 (-0.4166770E-02)
number of electron 88.0000017 magnetization
augmentation part 3.6095972 magnetization
Broyden mixing:
rms(total) = 0.36609E-01 rms(broyden)= 0.36595E-01
rms(prec ) = 0.61396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
2.0839 2.0839 1.1810 1.1658 1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9327.35032060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.29403177
PAW double counting = 7444.07616145 -7423.99865694
entropy T*S EENTRO = 0.01167285
eigenvalues EBANDS = -1085.67174595
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24319507 eV
energy without entropy = -197.25486792 energy(sigma->0) = -197.24708602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1851992E-01 (-0.1511572E-02)
number of electron 88.0000017 magnetization
augmentation part 3.6134405 magnetization
Broyden mixing:
rms(total) = 0.18838E-01 rms(broyden)= 0.18831E-01
rms(prec ) = 0.38858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
2.5541 2.5541 1.1740 1.1740 1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9340.13446079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.47808905
PAW double counting = 7407.64166301 -7387.53915356
entropy T*S EENTRO = 0.01169781
eigenvalues EBANDS = -1073.07817302
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.22467515 eV
energy without entropy = -197.23637296 energy(sigma->0) = -197.22857442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9532745E-02 (-0.8867525E-03)
number of electron 88.0000017 magnetization
augmentation part 3.6106507 magnetization
Broyden mixing:
rms(total) = 0.13481E-01 rms(broyden)= 0.13477E-01
rms(prec ) = 0.25499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
3.2004 2.4613 1.3410 1.3410 0.9812 1.1221 1.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9352.10987391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.68194486
PAW double counting = 7400.40632627 -7380.29835223
entropy T*S EENTRO = 0.01173850
eigenvalues EBANDS = -1061.30258824
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.21514241 eV
energy without entropy = -197.22688090 energy(sigma->0) = -197.21905524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2358198E-02 (-0.8729883E-03)
number of electron 88.0000017 magnetization
augmentation part 3.6060519 magnetization
Broyden mixing:
rms(total) = 0.98840E-02 rms(broyden)= 0.98720E-02
rms(prec ) = 0.16123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
4.3401 2.4554 2.1800 1.2536 1.0308 1.0308 1.1295 1.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9361.00542137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.78826729
PAW double counting = 7398.80413939 -7378.69371769
entropy T*S EENTRO = 0.01178335
eigenvalues EBANDS = -1052.51821392
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.21750060 eV
energy without entropy = -197.22928395 energy(sigma->0) = -197.22142839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1028380E-01 (-0.3016696E-03)
number of electron 88.0000017 magnetization
augmentation part 3.6081129 magnetization
Broyden mixing:
rms(total) = 0.47770E-02 rms(broyden)= 0.47732E-02
rms(prec ) = 0.79627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
5.1241 2.5416 2.3259 1.2443 1.2443 1.0299 1.0299 1.1168 1.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9366.19697625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79030701
PAW double counting = 7397.30413403 -7377.18416388
entropy T*S EENTRO = 0.01179333
eigenvalues EBANDS = -1047.34854099
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.22778441 eV
energy without entropy = -197.23957774 energy(sigma->0) = -197.23171552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6948604E-02 (-0.7170075E-04)
number of electron 88.0000017 magnetization
augmentation part 3.6075614 magnetization
Broyden mixing:
rms(total) = 0.33799E-02 rms(broyden)= 0.33788E-02
rms(prec ) = 0.55236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9194
6.0841 2.7522 2.2565 1.5968 1.1060 1.1060 1.0004 1.0004 1.1459 1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9367.91984057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79796837
PAW double counting = 7399.16683221 -7379.04824561
entropy T*S EENTRO = 0.01179985
eigenvalues EBANDS = -1045.63890961
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.23473301 eV
energy without entropy = -197.24653286 energy(sigma->0) = -197.23866630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6944318E-02 (-0.6188847E-04)
number of electron 88.0000017 magnetization
augmentation part 3.6070386 magnetization
Broyden mixing:
rms(total) = 0.20184E-02 rms(broyden)= 0.20173E-02
rms(prec ) = 0.33792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0113
6.5783 3.3919 2.3740 2.0823 1.0672 1.0672 1.2022 1.2022 0.9793 1.0898
1.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9368.54164340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.78514511
PAW double counting = 7399.17111624 -7379.05223987
entropy T*S EENTRO = 0.01180057
eigenvalues EBANDS = -1045.01151833
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24167733 eV
energy without entropy = -197.25347790 energy(sigma->0) = -197.24561085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4990028E-02 (-0.4348678E-04)
number of electron 88.0000017 magnetization
augmentation part 3.6069096 magnetization
Broyden mixing:
rms(total) = 0.15407E-02 rms(broyden)= 0.15405E-02
rms(prec ) = 0.21234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1016
7.4917 3.7979 2.4063 2.4063 1.0939 1.0939 1.3676 1.3676 1.1276 1.1276
0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9368.95133703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77935607
PAW double counting = 7401.14766436 -7381.02931087
entropy T*S EENTRO = 0.01179759
eigenvalues EBANDS = -1044.60049982
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24666736 eV
energy without entropy = -197.25846495 energy(sigma->0) = -197.25059989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1846903E-02 (-0.1552151E-04)
number of electron 88.0000017 magnetization
augmentation part 3.6072378 magnetization
Broyden mixing:
rms(total) = 0.71860E-03 rms(broyden)= 0.71775E-03
rms(prec ) = 0.10910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1032
7.6928 4.2317 2.4172 2.4172 1.6609 1.0821 1.0821 1.2711 1.2711 1.1440
1.1440 0.9637 0.9637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9368.99086770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77260433
PAW double counting = 7399.85405695 -7379.73553737
entropy T*S EENTRO = 0.01179835
eigenvalues EBANDS = -1044.55623116
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24851426 eV
energy without entropy = -197.26031261 energy(sigma->0) = -197.25244705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.7202793E-03 (-0.3311488E-05)
number of electron 88.0000017 magnetization
augmentation part 3.6071914 magnetization
Broyden mixing:
rms(total) = 0.48482E-03 rms(broyden)= 0.48471E-03
rms(prec ) = 0.71129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1585
8.0770 4.8615 2.5938 2.5938 2.0604 1.0903 1.0903 1.3599 1.3599 1.1391
1.1391 0.9057 0.9743 0.9743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9369.05534570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77354956
PAW double counting = 7400.33227860 -7380.21390852
entropy T*S EENTRO = 0.01179730
eigenvalues EBANDS = -1044.49326813
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24923454 eV
energy without entropy = -197.26103184 energy(sigma->0) = -197.25316698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3649996E-03 (-0.1644872E-05)
number of electron 88.0000017 magnetization
augmentation part 3.6071443 magnetization
Broyden mixing:
rms(total) = 0.29124E-03 rms(broyden)= 0.29104E-03
rms(prec ) = 0.43510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1471
8.1613 5.1923 2.9331 2.4245 1.8806 1.5805 1.2565 1.2565 1.1199 1.1199
0.9573 0.9573 1.1500 1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9369.07133771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77289564
PAW double counting = 7399.95483654 -7379.83634718
entropy T*S EENTRO = 0.01179656
eigenvalues EBANDS = -1044.47710573
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24959954 eV
energy without entropy = -197.26139610 energy(sigma->0) = -197.25353173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1519467E-03 (-0.4631728E-06)
number of electron 88.0000017 magnetization
augmentation part 3.6071031 magnetization
Broyden mixing:
rms(total) = 0.15628E-03 rms(broyden)= 0.15610E-03
rms(prec ) = 0.26207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1674
8.3367 5.6499 3.0921 2.5860 2.1927 1.6965 1.1020 1.1020 1.2036 1.2036
1.2097 1.2097 1.1310 1.0181 1.0181 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9369.09707978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77331945
PAW double counting = 7399.94140323 -7379.82291086
entropy T*S EENTRO = 0.01179737
eigenvalues EBANDS = -1044.45194324
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24975149 eV
energy without entropy = -197.26154885 energy(sigma->0) = -197.25368394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1034225E-03 (-0.2499503E-06)
number of electron 88.0000017 magnetization
augmentation part 3.6070936 magnetization
Broyden mixing:
rms(total) = 0.16056E-03 rms(broyden)= 0.16052E-03
rms(prec ) = 0.20709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1490
8.4386 5.7617 3.2993 2.5211 1.9599 1.9599 1.6234 1.1999 1.1999 1.1049
1.1049 1.2380 1.1203 1.1203 0.9759 0.9759 0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9369.10863933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77303640
PAW double counting = 7399.88479047 -7379.76618485
entropy T*S EENTRO = 0.01179694
eigenvalues EBANDS = -1044.44031688
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24985491 eV
energy without entropy = -197.26165185 energy(sigma->0) = -197.25378722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3596166E-04 (-0.1122982E-06)
number of electron 88.0000017 magnetization
augmentation part 3.6071028 magnetization
Broyden mixing:
rms(total) = 0.99749E-04 rms(broyden)= 0.99565E-04
rms(prec ) = 0.13259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2226
8.6050 6.2897 4.0738 2.7158 2.3140 2.1754 1.5134 1.5134 1.1688 1.1688
1.1083 1.1083 1.1335 1.1335 1.0475 1.0237 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9369.11377502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77294082
PAW double counting = 7399.85237075 -7379.73375461
entropy T*S EENTRO = 0.01179641
eigenvalues EBANDS = -1044.43513156
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24989087 eV
energy without entropy = -197.26168728 energy(sigma->0) = -197.25382301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2965263E-04 (-0.7146088E-07)
number of electron 88.0000017 magnetization
augmentation part 3.6071056 magnetization
Broyden mixing:
rms(total) = 0.71600E-04 rms(broyden)= 0.71589E-04
rms(prec ) = 0.86032E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2145
8.7188 6.5676 4.3744 2.7524 2.4672 1.7996 1.7996 1.1488 1.1488 1.4394
1.4394 1.1039 1.1039 1.1469 1.1469 1.0222 0.9747 0.9747 0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9369.12439153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77298000
PAW double counting = 7399.87246824 -7379.75389998
entropy T*S EENTRO = 0.01179662
eigenvalues EBANDS = -1044.42453622
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24992052 eV
energy without entropy = -197.26171715 energy(sigma->0) = -197.25385273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7061125E-05 (-0.1898389E-07)
number of electron 88.0000017 magnetization
augmentation part 3.6071056 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6394.36817626
-Hartree energ DENC = -9369.12687469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77301343
PAW double counting = 7399.88560128 -7379.76704907
entropy T*S EENTRO = 0.01179667
eigenvalues EBANDS = -1044.42207755
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.24992759 eV
energy without entropy = -197.26172425 energy(sigma->0) = -197.25385981
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -72.5621 2 -41.2678 3 -43.2182 4 -43.2344 5 -41.5203
6 -41.5617 7 -41.5346 8 -41.4245 9 -41.3375 10 -41.4098
11 -41.3617 12 -41.3398 13 -41.2100 14 -41.4803 15 -41.4577
16 -41.5138 17 -41.6613 18 -41.3768 19 -41.1873 20 -41.4266
21 -41.4986 22 -41.4912 23 -41.4240 24 -41.4576 25 -57.7166
26 -59.1690 27 -59.0414 28 -59.0154 29 -59.2180 30 -57.4401
31 -57.5520 32 -93.0339 33 -93.9608 34 -80.0778 35 -79.9490
36 -79.7488 37 -79.8189
E-fermi : -5.2990 XC(G=0): -0.9456 alpha+bet : -0.4895
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0099 2.00000
2 -24.7274 2.00000
3 -24.5682 2.00000
4 -24.2451 2.00000
5 -20.4272 2.00000
6 -17.2190 2.00000
7 -16.7934 2.00000
8 -16.7458 2.00000
9 -16.3547 2.00000
10 -16.1917 2.00000
11 -16.0824 2.00000
12 -15.8710 2.00000
13 -12.7829 2.00000
14 -12.2323 2.00000
15 -11.6347 2.00000
16 -11.2825 2.00000
17 -11.0177 2.00000
18 -10.8297 2.00000
19 -10.6533 2.00000
20 -10.5118 2.00000
21 -10.4390 2.00000
22 -10.1942 2.00000
23 -10.1118 2.00000
24 -9.9825 2.00000
25 -9.9523 2.00000
26 -9.7906 2.00000
27 -9.6227 2.00000
28 -9.6011 2.00000
29 -9.1718 2.00000
30 -9.1605 2.00000
31 -8.8823 2.00000
32 -8.6591 2.00000
33 -8.5503 2.00000
34 -7.9193 2.00000
35 -7.3390 2.00000
36 -7.1905 2.00000
37 -7.1508 2.00000
38 -6.9055 2.00000
39 -6.6223 2.00000
40 -6.2434 2.00000
41 -6.1456 2.00000
42 -6.0630 2.00000
43 -5.8656 2.00046
44 -5.4672 1.99954
45 -1.0454 -0.00000
46 -0.2194 -0.00000
47 -0.0716 -0.00000
48 0.1361 0.00000
49 0.1758 0.00000
50 0.2742 0.00000
51 0.4219 0.00000
52 0.5066 0.00000
53 0.5741 0.00000
54 0.6047 0.00000
55 0.7772 0.00000
56 0.7919 0.00000
57 0.8112 0.00000
58 0.8855 0.00000
59 0.9298 0.00000
60 0.9974 0.00000
61 1.0138 0.00000
62 1.0759 0.00000
63 1.1420 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
13.813 16.584 -0.004 0.001 0.001 -0.013 0.005 0.007
16.584 19.913 -0.006 0.002 0.002 -0.015 0.006 0.009
-0.004 -0.006 -7.173 0.000 -0.000 -9.912 0.000 0.000
0.001 0.002 0.000 -7.159 0.032 0.000 -9.890 0.049
0.001 0.002 -0.000 0.032 -7.122 0.000 0.049 -9.832
-0.013 -0.015 -9.912 0.000 0.000 -13.042 0.001 0.001
0.005 0.006 0.000 -9.890 0.049 0.001 -13.007 0.076
0.007 0.009 0.000 0.049 -9.832 0.001 0.076 -12.917
total augmentation occupancy for first ion, spin component: 1
7.425 -3.395 0.733 -0.287 -0.368 -0.221 0.078 0.099
-3.395 1.641 -0.576 0.266 0.353 0.139 -0.050 -0.064
0.733 -0.576 2.364 -0.065 -0.112 -0.463 0.016 0.023
-0.287 0.266 -0.065 2.311 -0.178 0.015 -0.406 0.126
-0.368 0.353 -0.112 -0.178 2.096 0.022 0.126 -0.257
-0.221 0.139 -0.463 0.015 0.022 0.095 -0.004 -0.005
0.078 -0.050 0.016 -0.406 0.126 -0.004 0.078 -0.032
0.099 -0.064 0.023 0.126 -0.257 -0.005 -0.032 0.039
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.46909 6.46909 6.46909
Ewald 1950.83330 2240.20765 2203.32420 777.72658 404.22376 460.34461
Hartree 2860.44283 3334.26503 3174.42064 657.07111 293.87745 460.85380
E(xc) -344.95517 -344.98122 -344.87665 0.19521 0.22218 -0.00668
Local -5715.33091 -6478.73574 -6264.46502 -1428.08404 -684.96099 -931.08379
n-local -135.48613 -142.06795 -135.85951 3.51962 2.34116 0.14757
augment 17.35648 19.01987 17.22881 -0.84206 -0.75679 -0.16363
Kinetic 1359.14726 1353.48444 1343.29232 -14.25004 -15.61997 10.07332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5232422 -12.3388278 -0.4661349 -4.6636106 -0.6732106 0.1652088
in kB -0.5423343 -4.3931089 -0.1659624 -1.6604292 -0.2396895 0.0588209
external PRESSURE = -1.7004685 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.117E+03 -.175E+03 0.278E+02 0.128E+03 0.162E+03 -.195E+02 -.120E+02 0.115E+02 -.840E+01 0.967E-04 -.151E-03 0.557E-05
-.272E+02 -.648E+01 0.316E+02 0.318E+02 0.307E+01 -.326E+02 -.408E+01 0.384E+01 0.871E+00 0.128E-04 -.201E-04 -.948E-05
0.154E+02 -.853E+02 -.412E+02 -.194E+02 0.901E+02 0.454E+02 0.343E+01 -.521E+01 -.364E+01 0.143E-04 -.275E-04 0.307E-05
-.439E+02 -.676E+02 0.673E+02 0.462E+02 0.708E+02 -.734E+02 -.198E+01 -.403E+01 0.554E+01 0.217E-04 -.281E-04 -.458E-05
-.552E+02 0.197E+02 -.729E+02 0.590E+02 -.222E+02 0.762E+02 -.382E+01 0.245E+01 -.324E+01 0.874E-05 -.192E-04 -.176E-04
-.399E+02 -.696E+02 -.272E+02 0.424E+02 0.744E+02 0.252E+02 -.241E+01 -.464E+01 0.238E+01 0.924E-05 0.858E-05 -.156E-04
0.393E+02 -.298E+02 -.732E+02 -.437E+02 0.313E+02 0.764E+02 0.441E+01 -.145E+01 -.315E+01 -.227E-04 0.142E-04 0.241E-05
-.829E+02 0.328E+02 0.274E+02 0.871E+02 -.357E+02 -.298E+02 -.422E+01 0.290E+01 0.240E+01 -.166E-04 -.119E-04 -.250E-04
-.553E+02 -.627E+02 0.225E+02 0.557E+02 0.683E+02 -.241E+02 -.382E-01 -.550E+01 0.158E+01 -.550E-05 -.290E-05 -.230E-04
-.569E+02 0.464E+01 -.660E+02 0.576E+02 -.483E+01 0.715E+02 -.637E+00 0.150E+00 -.551E+01 -.134E-04 -.150E-04 -.874E-05
0.582E+02 -.462E+02 -.591E+02 -.611E+02 0.502E+02 0.617E+02 0.290E+01 -.403E+01 -.265E+01 -.177E-04 0.176E-05 0.358E-05
0.570E+02 0.566E+02 -.433E+02 -.599E+02 -.614E+02 0.436E+02 0.286E+01 0.473E+01 -.406E+00 -.480E-05 -.554E-05 0.759E-05
-.179E+02 0.155E+02 -.686E+02 0.229E+02 -.161E+02 0.711E+02 -.492E+01 0.685E+00 -.264E+01 -.131E-04 -.173E-04 -.229E-05
0.436E+02 0.753E+02 0.184E+02 -.448E+02 -.807E+02 -.192E+02 0.133E+01 0.538E+01 0.850E+00 0.163E-04 0.280E-04 0.166E-04
0.784E+02 -.242E+01 -.348E+02 -.817E+02 0.439E+01 0.387E+02 0.335E+01 -.196E+01 -.395E+01 0.899E-05 0.256E-04 0.305E-04
0.512E+02 -.122E+02 0.672E+02 -.523E+02 0.149E+02 -.718E+02 0.114E+01 -.273E+01 0.467E+01 0.836E-05 0.231E-04 0.127E-04
0.397E+00 -.658E+02 -.375E+02 0.812E+00 0.705E+02 0.429E+02 -.920E+00 -.399E+01 -.442E+01 -.314E-06 -.172E-04 0.209E-04
0.171E+02 -.505E+02 0.577E+02 -.186E+02 0.538E+02 -.635E+02 0.113E+01 -.277E+01 0.506E+01 0.935E-05 -.164E-04 -.338E-04
0.533E+02 -.417E+01 -.442E+01 -.582E+02 0.374E+00 0.592E+01 0.396E+01 0.393E+01 -.121E+01 -.123E-04 -.246E-04 0.757E-05
0.615E+02 -.494E+02 0.342E+02 -.661E+02 0.530E+02 -.342E+02 0.434E+01 -.345E+01 -.269E-01 -.255E-04 0.131E-04 0.154E-04
-.373E+02 -.398E+02 0.491E+02 0.420E+02 0.430E+02 -.499E+02 -.446E+01 -.304E+01 0.811E+00 0.212E-04 0.850E-05 0.446E-05
0.107E+02 0.273E+02 0.806E+02 -.112E+02 -.308E+02 -.851E+02 0.436E+00 0.333E+01 0.433E+01 0.371E-05 -.187E-04 -.345E-05
-.362E+02 0.524E+02 0.640E+02 0.385E+02 -.545E+02 -.681E+02 -.218E+01 0.245E+01 0.414E+01 0.138E-04 0.803E-05 0.157E-04
-.119E+02 0.790E+02 -.352E+02 0.122E+02 -.824E+02 0.388E+02 -.210E-01 0.387E+01 -.346E+01 0.489E-05 0.207E-04 -.790E-07
-.549E+02 0.108E+03 0.601E+02 0.535E+02 -.105E+03 -.601E+02 0.161E+01 -.232E+01 -.362E-01 0.290E-04 0.166E-04 0.444E-04
-.690E+02 -.918E+02 -.243E+03 0.711E+02 0.962E+02 0.248E+03 -.203E+01 -.425E+01 -.463E+01 0.316E-04 0.278E-04 -.231E-04
-.270E+03 -.163E+02 -.123E+02 0.276E+03 0.194E+02 0.137E+02 -.571E+01 -.293E+01 -.142E+01 -.115E-03 -.851E-04 -.102E-03
0.131E+03 0.204E+02 -.221E+03 -.132E+03 -.220E+02 0.227E+03 0.458E+00 0.164E+01 -.625E+01 -.513E-04 -.561E-04 0.508E-04
0.227E+03 0.984E+02 0.690E+02 -.233E+03 -.991E+02 -.705E+02 0.604E+01 0.748E+00 0.148E+01 0.102E-03 0.104E-03 0.999E-04
0.431E+02 -.141E+03 0.381E+02 -.429E+02 0.141E+03 -.385E+02 -.334E+00 -.840E+00 -.438E+00 0.553E-05 -.895E-04 -.171E-04
0.437E+02 -.505E+02 0.172E+03 -.438E+02 0.490E+02 -.169E+03 0.119E+00 0.147E+01 -.271E+01 -.871E-05 -.250E-04 0.751E-04
-.548E+01 0.241E+02 0.910E+02 0.700E+01 -.225E+02 -.925E+02 -.160E+01 -.141E+01 0.149E+01 0.809E-05 -.691E-04 0.700E-04
-.217E+01 -.246E+02 0.819E+02 0.494E+01 0.195E+02 -.785E+02 -.248E+01 0.560E+01 -.318E+01 0.120E-03 -.897E-04 -.622E-04
0.162E+02 0.135E+03 -.190E+03 -.356E+02 -.164E+03 0.192E+03 0.194E+02 0.292E+02 -.268E+01 0.374E-04 -.119E-03 -.162E-03
-.174E+03 0.194E+03 0.148E+03 0.168E+03 -.224E+03 -.167E+03 0.582E+01 0.303E+02 0.188E+02 0.296E-04 -.850E-04 -.665E-04
0.197E+03 -.173E+03 -.801E+01 -.206E+03 0.203E+03 -.626E+01 0.858E+01 -.296E+02 0.144E+02 -.396E-04 -.116E-03 0.960E-04
0.175E+02 0.267E+03 0.333E+02 0.422E+01 -.292E+03 -.251E+02 -.216E+02 0.252E+02 -.812E+01 0.312E-04 0.152E-03 0.105E-03
-----------------------------------------------------------------------------------------------
0.415E+01 -.551E+02 0.342E+01 -.515E-13 -.568E-13 -.103E-12 -.415E+01 0.551E+02 -.342E+01 0.298E-03 -.657E-03 0.110E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.52882 9.63490 7.81706 -0.380242 -1.921567 -0.114601
6.90381 10.45369 6.64254 0.519710 0.430383 -0.082634
8.02523 10.35162 8.33286 -0.578265 -0.489199 0.495527
8.80184 10.19024 7.00756 0.293763 -0.750042 -0.577643
8.86285 7.94216 11.12133 -0.048248 -0.087631 0.017124
8.56202 9.32639 10.03589 0.083220 0.131285 0.328942
7.24357 8.71543 11.09963 0.000706 0.013999 0.064088
11.55731 7.08188 7.34394 -0.003679 -0.024008 -0.031394
10.76401 8.69815 7.49712 0.325055 0.060826 0.024850
10.85893 7.61408 8.90728 0.061872 -0.034341 0.023458
3.66467 8.04915 9.78625 -0.009408 0.010215 -0.000070
3.66115 6.31901 9.34096 -0.008815 -0.000581 -0.037070
5.19709 7.12413 9.78733 0.018382 0.022663 -0.073055
2.62417 4.10415 6.12561 0.131144 0.042083 0.040679
2.21909 5.55628 7.08364 0.065826 0.016522 0.017264
2.66418 5.71535 5.36043 0.020543 0.014821 -0.015881
6.26947 11.84825 7.59829 0.287928 0.667496 0.981201
5.88285 11.66579 5.89726 -0.384580 0.504040 -0.748735
5.32278 10.43545 7.04983 -0.940664 0.137628 0.290506
4.08579 8.33157 5.15489 -0.252694 0.171676 -0.031425
5.84038 8.26230 4.99846 0.179577 0.180051 -0.044508
4.85575 6.98727 4.29287 -0.030848 -0.166059 -0.187909
7.32636 5.85478 6.24957 0.112923 0.391987 0.010395
6.88262 5.53668 7.89280 0.234781 0.517543 0.145495
6.87497 6.34976 7.13151 0.188327 0.386010 -0.051088
8.11005 8.43275 10.48330 0.050006 0.145245 0.176931
10.73998 7.64798 7.81132 0.206179 0.097808 -0.003034
4.23209 7.26116 9.26974 -0.032578 0.007994 0.062345
2.88122 5.16320 6.29175 0.015502 0.020831 -0.011187
6.09434 11.15667 6.81385 -0.160549 -1.312783 -0.786043
4.94288 7.65766 5.15141 -0.014440 -0.000570 0.070477
5.08895 6.70385 6.74344 -0.079712 0.165620 -0.010659
8.06806 7.76531 7.85559 0.285680 0.428263 0.170291
7.67929 7.55744 9.45019 -0.050124 0.155748 -0.045947
9.50106 7.07336 7.41293 -0.077953 0.064545 -0.181702
4.40997 7.66829 7.91205 -0.090263 0.087345 0.090913
4.25936 5.25927 6.65647 0.061939 -0.085847 0.024098
-----------------------------------------------------------------------------------
total drift: 0.001167 0.014202 -0.000517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -197.2499275853 eV
energy without entropy= -197.2617242519 energy(sigma->0) = -197.25385981
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.172 0.014 3.155
2 0.166 0.002 0.000 0.169
3 0.163 0.004 0.000 0.168
4 0.162 0.004 0.000 0.166
5 0.167 0.002 0.000 0.169
6 0.167 0.002 0.000 0.170
7 0.167 0.002 0.000 0.169
8 0.167 0.002 0.000 0.169
9 0.168 0.002 0.000 0.170
10 0.167 0.002 0.000 0.169
11 0.167 0.002 0.000 0.169
12 0.166 0.002 0.000 0.169
13 0.165 0.002 0.000 0.168
14 0.166 0.002 0.000 0.169
15 0.166 0.002 0.000 0.168
16 0.167 0.002 0.000 0.169
17 0.172 0.002 0.000 0.174
18 0.170 0.002 0.000 0.172
19 0.166 0.002 0.000 0.169
20 0.163 0.002 0.000 0.166
21 0.163 0.002 0.000 0.166
22 0.163 0.002 0.000 0.165
23 0.159 0.002 0.000 0.161
24 0.156 0.002 0.000 0.159
25 0.668 1.454 0.013 2.134
26 0.668 1.459 0.041 2.168
27 0.669 1.457 0.041 2.167
28 0.666 1.450 0.040 2.156
29 0.665 1.446 0.040 2.151
30 0.680 1.563 0.023 2.266
31 0.673 1.520 0.017 2.210
32 0.676 0.969 0.327 1.972
33 0.652 0.878 0.313 1.843
34 1.244 2.930 0.013 4.186
35 1.247 2.925 0.013 4.185
36 1.240 2.930 0.012 4.183
37 1.239 2.927 0.012 4.178
--------------------------------------------------
tot 15.76 26.13 0.92 42.82
total amount of memory used by VASP MPI-rank0 283370. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4168. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 193.333
User time (sec): 175.301
System time (sec): 18.032
Elapsed time (sec): 195.987
Maximum memory used (kb): 879476.
Average memory used (kb): N/A
Minor page faults: 286694
Major page faults: 0
Voluntary context switches: 7642