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 2024.01.30 23:03:37
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 = 1.41 0.77 0.32 0.73 0.75
NPAR = 4
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 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 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 = 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 = 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 = 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
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.495 0.513 0.502- 24 1.82 32 1.87 31 1.90 2 2.13
2 0.571 0.605 0.426- 7 1.51 6 1.53 3 1.53 1 2.13
3 0.575 0.694 0.476- 11 1.10 10 1.10 4 1.53 2 1.53
4 0.645 0.682 0.548- 12 1.09 13 1.09 3 1.53 5 1.55
5 0.707 0.606 0.514- 14 1.09 15 1.10 6 1.53 4 1.55
6 0.669 0.576 0.424- 16 1.10 17 1.10 2 1.53 5 1.53
7 0.528 0.610 0.335- 19 1.09 20 1.10 18 1.10 2 1.51
8 0.508 0.520 0.742- 25 1.08 27 1.08 26 1.08 34 1.43
9 0.626 0.421 0.698- 29 1.08 30 1.08 28 1.09 34 1.43
10 0.597 0.745 0.427- 3 1.10
11 0.510 0.717 0.502- 3 1.10
12 0.681 0.744 0.561- 4 1.09
13 0.614 0.662 0.611- 4 1.09
14 0.777 0.627 0.508- 5 1.09
15 0.706 0.550 0.562- 5 1.10
16 0.680 0.506 0.409- 6 1.10
17 0.701 0.614 0.370- 6 1.10
18 0.566 0.657 0.294- 7 1.10
19 0.460 0.634 0.338- 7 1.09
20 0.529 0.545 0.301- 7 1.10
21 0.458 0.360 0.473- 31 0.98
22 0.348 0.541 0.593- 32 1.02
23 0.309 0.439 0.381- 33 1.01
24 0.416 0.442 0.560- 1 1.82
25 0.462 0.571 0.722- 8 1.08
26 0.468 0.470 0.776- 8 1.08
27 0.548 0.550 0.794- 8 1.08
28 0.672 0.448 0.747- 9 1.09
29 0.666 0.395 0.644- 9 1.08
30 0.593 0.366 0.730- 9 1.08
31 0.514 0.388 0.491- 21 0.98 1 1.90
32 0.387 0.560 0.540- 22 1.02 1 1.87
33 0.351 0.414 0.428- 23 1.01
34 0.564 0.489 0.671- 8 1.43 9 1.43
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.495346150 0.512672740 0.501895260
0.571483780 0.605371060 0.425938470
0.574703040 0.694232250 0.475813560
0.645313540 0.681601580 0.548075690
0.707074110 0.605875030 0.514326760
0.669167710 0.576445830 0.424258610
0.528469650 0.609712340 0.334839680
0.508451920 0.519865210 0.742108400
0.625559610 0.421320540 0.697779660
0.596982770 0.744782400 0.427447160
0.510312870 0.717329580 0.501703770
0.681042280 0.743770130 0.561171890
0.613793090 0.661896750 0.610890910
0.776500370 0.627093100 0.507955010
0.706260320 0.550245270 0.561595940
0.679857420 0.505606990 0.409119040
0.701177730 0.614062930 0.369800980
0.566301970 0.656962980 0.293508420
0.459779480 0.633924870 0.338352540
0.529133460 0.545126720 0.300724580
0.457738050 0.360005980 0.472631270
0.347987330 0.540816040 0.593025180
0.308735890 0.438648150 0.381475850
0.415799540 0.441657810 0.559587430
0.462244030 0.571073790 0.721533250
0.468261460 0.470221190 0.775954680
0.548357340 0.550090220 0.794253430
0.671971780 0.448192250 0.746828390
0.666105930 0.395192770 0.644224950
0.593464270 0.365594750 0.730481990
0.514196270 0.387628870 0.490987170
0.386615730 0.560453030 0.540208310
0.351330510 0.414313940 0.427544240
0.564096930 0.489260780 0.671329500
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
----------------------------------------------------------------------------------------
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)
0.066666667 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
0.066666667 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= 64
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 8 21 3 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.514E-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 = 118.71 12.01 1.00 16.00 14.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 90.0000 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 = 0.39E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 99.26 669.87
Fermi-wavevector in a.u.,A,eV,Ry = 0.489100 0.924265 3.254771 0.239219
Thomas-Fermi vector in A = 1.491258
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 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)
0.49534615 0.51267274 0.50189526
0.57148378 0.60537106 0.42593847
0.57470304 0.69423225 0.47581356
0.64531354 0.68160158 0.54807569
0.70707411 0.60587503 0.51432676
0.66916771 0.57644583 0.42425861
0.52846965 0.60971234 0.33483968
0.50845192 0.51986521 0.74210840
0.62555961 0.42132054 0.69777966
0.59698277 0.74478240 0.42744716
0.51031287 0.71732958 0.50170377
0.68104228 0.74377013 0.56117189
0.61379309 0.66189675 0.61089091
0.77650037 0.62709310 0.50795501
0.70626032 0.55024527 0.56159594
0.67985742 0.50560699 0.40911904
0.70117773 0.61406293 0.36980098
0.56630197 0.65696298 0.29350842
0.45977948 0.63392487 0.33835254
0.52913346 0.54512672 0.30072458
0.45773805 0.36000598 0.47263127
0.34798733 0.54081604 0.59302518
0.30873589 0.43864815 0.38147585
0.41579954 0.44165781 0.55958743
0.46224403 0.57107379 0.72153325
0.46826146 0.47022119 0.77595468
0.54835734 0.55009022 0.79425343
0.67197178 0.44819225 0.74682839
0.66610593 0.39519277 0.64422495
0.59346427 0.36559475 0.73048199
0.51419627 0.38762887 0.49098717
0.38661573 0.56045303 0.54020831
0.35133051 0.41431394 0.42754424
0.56409693 0.48926078 0.67132950
position of ions in cartesian coordinates (Angst):
7.43019225 7.69009110 7.52842890
8.57225670 9.08056590 6.38907705
8.62054560 10.41348375 7.13720340
9.67970310 10.22402370 8.22113535
10.60611165 9.08812545 7.71490140
10.03751565 8.64668745 6.36387915
7.92704475 9.14568510 5.02259520
7.62677880 7.79797815 11.13162600
9.38339415 6.31980810 10.46669490
8.95474155 11.17173600 6.41170740
7.65469305 10.75994370 7.52555655
10.21563420 11.15655195 8.41757835
9.20689635 9.92845125 9.16336365
11.64750555 9.40639650 7.61932515
10.59390480 8.25367905 8.42393910
10.19786130 7.58410485 6.13678560
10.51766595 9.21094395 5.54701470
8.49452955 9.85444470 4.40262630
6.89669220 9.50887305 5.07528810
7.93700190 8.17690080 4.51086870
6.86607075 5.40008970 7.08946905
5.21980995 8.11224060 8.89537770
4.63103835 6.57972225 5.72213775
6.23699310 6.62486715 8.39381145
6.93366045 8.56610685 10.82299875
7.02392190 7.05331785 11.63932020
8.22536010 8.25135330 11.91380145
10.07957670 6.72288375 11.20242585
9.99158895 5.92789155 9.66337425
8.90196405 5.48392125 10.95722985
7.71294405 5.81443305 7.36480755
5.79923595 8.40679545 8.10312465
5.26995765 6.21470910 6.41316360
8.46145395 7.33891170 10.06994250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 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 98 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 190841. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4358. kBytes
fftplans : 36847. kBytes
grid : 103321. kBytes
one-center: 528. kBytes
wavefun : 15787. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 90.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2758
Maximum index for augmentation-charges 1643 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.5813604E+03 (-0.2565846E+04)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10517.87953680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.33460063
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.06192243
eigenvalues EBANDS = -786.50484058
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 581.36044424 eV
energy without entropy = 581.29852181 energy(sigma->0) = 581.33980343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5402153E+03 (-0.5122485E+03)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10517.87953680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.33460063
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01370024
eigenvalues EBANDS = -1326.67191248
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 41.14515015 eV
energy without entropy = 41.13144991 energy(sigma->0) = 41.14058341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2183206E+03 (-0.2162742E+03)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10517.87953680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.33460063
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1544.99042136
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.17546315 eV
energy without entropy = -177.18705896 energy(sigma->0) = -177.17932842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1958895E+02 (-0.1946976E+02)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10517.87953680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.33460063
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1564.57936820
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.76441000 eV
energy without entropy = -196.77600581 energy(sigma->0) = -196.76827527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6199400E+00 (-0.6195845E+00)
number of electron 90.0000042 magnetization
augmentation part 11.5889197 magnetization
Broyden mixing:
rms(total) = 0.24788E+01 rms(broyden)= 0.24772E+01
rms(prec ) = 0.29477E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10517.87953680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.33460063
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1565.19930818
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.38434998 eV
energy without entropy = -197.39594579 energy(sigma->0) = -197.38821525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1792738E+02 (-0.8341439E+01)
number of electron 90.0000029 magnetization
augmentation part 10.8922639 magnetization
Broyden mixing:
rms(total) = 0.15389E+01 rms(broyden)= 0.15365E+01
rms(prec ) = 0.18323E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10687.83300301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.90899813
PAW double counting = 5160.67471049 -5208.97779142
entropy T*S EENTRO = 0.03742663
eigenvalues EBANDS = -1387.17532945
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.45697157 eV
energy without entropy = -179.49439820 energy(sigma->0) = -179.46944711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.8893440E+00 (-0.6889701E+01)
number of electron 90.0000027 magnetization
augmentation part 10.7560255 magnetization
Broyden mixing:
rms(total) = 0.11787E+01 rms(broyden)= 0.11762E+01
rms(prec ) = 0.13781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8091
1.1172 0.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10736.92563858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.34402659
PAW double counting = 6035.46620046 -6085.15034248
entropy T*S EENTRO = 0.02909368
eigenvalues EBANDS = -1338.23898428
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.56762753 eV
energy without entropy = -178.59672122 energy(sigma->0) = -178.57732543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2662148E+01 (-0.5475420E+00)
number of electron 90.0000029 magnetization
augmentation part 10.8133758 magnetization
Broyden mixing:
rms(total) = 0.72805E+00 rms(broyden)= 0.72763E+00
rms(prec ) = 0.85430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
1.6361 0.6568 0.6568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10765.84289691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.78465599
PAW double counting = 6668.59894231 -6719.32095840
entropy T*S EENTRO = 0.03805291
eigenvalues EBANDS = -1307.07129224
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.90547927 eV
energy without entropy = -175.94353218 energy(sigma->0) = -175.91816357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3011166E+00 (-0.1906639E+01)
number of electron 90.0000021 magnetization
augmentation part 10.6382405 magnetization
Broyden mixing:
rms(total) = 0.13041E+01 rms(broyden)= 0.13009E+01
rms(prec ) = 0.16130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9587
2.0184 0.9783 0.5943 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10800.65880428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.73847385
PAW double counting = 7347.10538640 -7398.89454837
entropy T*S EENTRO = 0.02584742
eigenvalues EBANDS = -1273.43096794
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.20659585 eV
energy without entropy = -176.23244327 energy(sigma->0) = -176.21521166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1126950E-01 (-0.3146563E+01)
number of electron 90.0000031 magnetization
augmentation part 10.8198815 magnetization
Broyden mixing:
rms(total) = 0.99687E+00 rms(broyden)= 0.99172E+00
rms(prec ) = 0.12835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
2.1710 1.1891 0.5957 0.5957 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10818.60252605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.53039761
PAW double counting = 7705.20812112 -7757.60438382
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1255.66908711
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.21786535 eV
energy without entropy = -176.22946118 energy(sigma->0) = -176.22173063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.9409600E+00 (-0.1726710E+01)
number of electron 90.0000030 magnetization
augmentation part 10.7912053 magnetization
Broyden mixing:
rms(total) = 0.45016E+00 rms(broyden)= 0.44516E+00
rms(prec ) = 0.56638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
2.1736 1.2897 0.9486 0.5123 0.5123 0.2186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10829.50400862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.80539910
PAW double counting = 7818.56210063 -7871.42766847
entropy T*S EENTRO = 0.01298228
eigenvalues EBANDS = -1243.63372733
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.27690534 eV
energy without entropy = -175.28988761 energy(sigma->0) = -175.28123276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1738333E+00 (-0.5391413E-01)
number of electron 90.0000028 magnetization
augmentation part 10.7634437 magnetization
Broyden mixing:
rms(total) = 0.34106E+00 rms(broyden)= 0.34093E+00
rms(prec ) = 0.43429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
2.1986 1.5685 0.8819 0.8819 0.5215 0.5215 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10838.97625556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.06720056
PAW double counting = 7857.90287075 -7910.71804254
entropy T*S EENTRO = 0.01992636
eigenvalues EBANDS = -1234.30678869
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.10307205 eV
energy without entropy = -175.12299841 energy(sigma->0) = -175.10971417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1524401E+00 (-0.5271148E-01)
number of electron 90.0000028 magnetization
augmentation part 10.7640457 magnetization
Broyden mixing:
rms(total) = 0.13320E+00 rms(broyden)= 0.13264E+00
rms(prec ) = 0.17221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
2.1940 1.5766 0.8816 0.8816 0.5227 0.5227 0.2161 0.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10845.20391110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.16933907
PAW double counting = 7880.29560010 -7933.10093505
entropy T*S EENTRO = 0.03010540
eigenvalues EBANDS = -1228.04884743
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.95063194 eV
energy without entropy = -174.98073734 energy(sigma->0) = -174.96066708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6846936E-02 (-0.1901564E-02)
number of electron 90.0000028 magnetization
augmentation part 10.7630006 magnetization
Broyden mixing:
rms(total) = 0.12302E+00 rms(broyden)= 0.12300E+00
rms(prec ) = 0.16280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
2.1565 2.1565 1.2028 1.2028 0.8046 0.8046 0.5346 0.5346 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10847.96306571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.19302976
PAW double counting = 7875.44350842 -7928.23219217
entropy T*S EENTRO = 0.03094267
eigenvalues EBANDS = -1225.33771892
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.95747888 eV
energy without entropy = -174.98842155 energy(sigma->0) = -174.96779310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.5218383E-01 (-0.1302551E+00)
number of electron 90.0000029 magnetization
augmentation part 10.7669074 magnetization
Broyden mixing:
rms(total) = 0.35755E+00 rms(broyden)= 0.35619E+00
rms(prec ) = 0.46580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
2.2322 2.2322 1.1734 1.1734 0.8682 0.8682 0.5376 0.5376 0.2165 0.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10863.29487194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.38930931
PAW double counting = 7841.82501033 -7894.44212400
entropy T*S EENTRO = 0.04560347
eigenvalues EBANDS = -1210.44060695
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.00966271 eV
energy without entropy = -175.05526618 energy(sigma->0) = -175.02486387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.7801500E-01 (-0.3654791E-01)
number of electron 90.0000028 magnetization
augmentation part 10.7525064 magnetization
Broyden mixing:
rms(total) = 0.12118E+00 rms(broyden)= 0.12051E+00
rms(prec ) = 0.15522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
2.6162 2.6162 1.2001 1.2001 1.0529 0.2165 0.5362 0.5362 0.6621 0.6621
0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10866.48900229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.44246767
PAW double counting = 7839.19076924 -7891.79131344
entropy T*S EENTRO = 0.04969539
eigenvalues EBANDS = -1207.24228135
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.93164771 eV
energy without entropy = -174.98134310 energy(sigma->0) = -174.94821284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.8134675E-02 (-0.1709917E-01)
number of electron 90.0000028 magnetization
augmentation part 10.7488757 magnetization
Broyden mixing:
rms(total) = 0.75117E-01 rms(broyden)= 0.74038E-01
rms(prec ) = 0.92003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.6260 2.6260 1.4278 1.4278 1.0911 0.8101 0.8101 0.2165 0.5422 0.5422
0.5083 0.5083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10872.68994110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49024902
PAW double counting = 7829.29287446 -7881.86367596
entropy T*S EENTRO = 0.05153118
eigenvalues EBANDS = -1201.12883706
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.93978239 eV
energy without entropy = -174.99131356 energy(sigma->0) = -174.95695945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6051056E-02 (-0.1174872E-02)
number of electron 90.0000028 magnetization
augmentation part 10.7519682 magnetization
Broyden mixing:
rms(total) = 0.49464E-01 rms(broyden)= 0.49385E-01
rms(prec ) = 0.62923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
3.1404 2.6231 1.3900 1.3900 0.9754 0.9754 0.8944 0.8944 0.2165 0.5413
0.5413 0.5346 0.5346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10874.12453097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48990799
PAW double counting = 7828.20996764 -7880.78155178
entropy T*S EENTRO = 0.05091963
eigenvalues EBANDS = -1199.69856302
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.94583344 eV
energy without entropy = -174.99675307 energy(sigma->0) = -174.96280665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4726990E-02 (-0.1431780E-02)
number of electron 90.0000028 magnetization
augmentation part 10.7569526 magnetization
Broyden mixing:
rms(total) = 0.13105E-01 rms(broyden)= 0.12791E-01
rms(prec ) = 0.16916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
4.1087 2.5240 1.6837 1.6837 1.3861 0.9000 0.9000 0.9078 0.9078 0.2165
0.5415 0.5415 0.5329 0.5329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10876.69720752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49081280
PAW double counting = 7823.16347695 -7875.72525478
entropy T*S EENTRO = 0.05121130
eigenvalues EBANDS = -1197.14161625
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.95056043 eV
energy without entropy = -175.00177173 energy(sigma->0) = -174.96763087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1051484E-01 (-0.1065343E-02)
number of electron 90.0000028 magnetization
augmentation part 10.7571450 magnetization
Broyden mixing:
rms(total) = 0.36386E-01 rms(broyden)= 0.36255E-01
rms(prec ) = 0.46849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
4.9798 2.5180 1.8084 1.8084 1.1780 1.1780 1.0276 1.0276 0.8027 0.8027
0.2165 0.5418 0.5418 0.5307 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10879.55747270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.51260068
PAW double counting = 7824.29674075 -7876.84734736
entropy T*S EENTRO = 0.05044281
eigenvalues EBANDS = -1194.32405652
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.96107527 eV
energy without entropy = -175.01151808 energy(sigma->0) = -174.97788954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3054680E-02 (-0.5031728E-03)
number of electron 90.0000028 magnetization
augmentation part 10.7566572 magnetization
Broyden mixing:
rms(total) = 0.11898E-01 rms(broyden)= 0.11835E-01
rms(prec ) = 0.14869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
5.7394 2.5642 2.0791 1.7107 1.4918 1.4918 0.9832 0.9832 0.9259 0.8598
0.8598 0.2165 0.5417 0.5417 0.5303 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.30614377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.50858042
PAW double counting = 7825.37890364 -7877.92753149
entropy T*S EENTRO = 0.05093419
eigenvalues EBANDS = -1193.57689001
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.96412995 eV
energy without entropy = -175.01506414 energy(sigma->0) = -174.98110801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3710636E-02 (-0.3457025E-03)
number of electron 90.0000028 magnetization
augmentation part 10.7546972 magnetization
Broyden mixing:
rms(total) = 0.11993E-01 rms(broyden)= 0.11874E-01
rms(prec ) = 0.15463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
6.4135 2.8829 1.9882 1.9882 1.8371 1.1824 1.1824 1.0480 0.9309 0.9309
0.8399 0.8399 0.2165 0.5417 0.5417 0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.72491986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.50605883
PAW double counting = 7825.93883805 -7878.48606388
entropy T*S EENTRO = 0.05131118
eigenvalues EBANDS = -1193.16108198
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.96784058 eV
energy without entropy = -175.01915176 energy(sigma->0) = -174.98494431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1488066E-02 (-0.5966289E-04)
number of electron 90.0000028 magnetization
augmentation part 10.7552780 magnetization
Broyden mixing:
rms(total) = 0.36744E-02 rms(broyden)= 0.36655E-02
rms(prec ) = 0.48385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
7.2878 3.3839 2.2504 1.7132 1.7132 1.6265 1.1920 1.1920 0.8485 0.8485
0.9383 0.9383 0.8854 0.2165 0.5417 0.5417 0.5304 0.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.75667304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49987695
PAW double counting = 7825.49914108 -7878.04945706
entropy T*S EENTRO = 0.05123473
eigenvalues EBANDS = -1193.12146839
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.96932865 eV
energy without entropy = -175.02056338 energy(sigma->0) = -174.98640689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9913539E-03 (-0.1813589E-04)
number of electron 90.0000028 magnetization
augmentation part 10.7553019 magnetization
Broyden mixing:
rms(total) = 0.68778E-02 rms(broyden)= 0.68743E-02
rms(prec ) = 0.90005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
7.5011 3.5292 2.1427 2.1427 1.8376 1.8376 1.1920 1.1920 1.0260 1.0260
0.9339 0.9339 0.8482 0.8482 0.2165 0.5417 0.5417 0.5304 0.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.78685402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49788106
PAW double counting = 7825.87090932 -7878.42416787
entropy T*S EENTRO = 0.05123883
eigenvalues EBANDS = -1193.08734440
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.97032000 eV
energy without entropy = -175.02155883 energy(sigma->0) = -174.98739961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6479131E-03 (-0.6234202E-04)
number of electron 90.0000028 magnetization
augmentation part 10.7556231 magnetization
Broyden mixing:
rms(total) = 0.30062E-02 rms(broyden)= 0.29416E-02
rms(prec ) = 0.37446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
7.8232 4.0151 2.2965 2.2965 1.8114 1.8114 1.2312 1.2312 0.2165 1.0938
1.0069 1.0069 0.8507 0.8507 0.5417 0.5417 0.9016 0.8087 0.5304 0.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.74005001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49655111
PAW double counting = 7825.95316720 -7878.50756808
entropy T*S EENTRO = 0.05108013
eigenvalues EBANDS = -1193.13216533
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.97096792 eV
energy without entropy = -175.02204804 energy(sigma->0) = -174.98799463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2220639E-03 (-0.1388514E-05)
number of electron 90.0000028 magnetization
augmentation part 10.7556393 magnetization
Broyden mixing:
rms(total) = 0.28926E-02 rms(broyden)= 0.28899E-02
rms(prec ) = 0.36969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6486
8.0334 4.3702 2.7472 2.7472 1.8503 1.8503 1.6133 1.2269 1.2269 0.2165
1.0436 1.0436 0.8461 0.8461 1.0196 0.8977 0.8977 0.5417 0.5417 0.5304
0.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.74432694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49600805
PAW double counting = 7825.82017449 -7878.37470131
entropy T*S EENTRO = 0.05106848
eigenvalues EBANDS = -1193.12742982
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.97118998 eV
energy without entropy = -175.02225846 energy(sigma->0) = -174.98821281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1687668E-03 (-0.5560581E-05)
number of electron 90.0000028 magnetization
augmentation part 10.7554439 magnetization
Broyden mixing:
rms(total) = 0.55787E-03 rms(broyden)= 0.53354E-03
rms(prec ) = 0.63019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6455
8.2507 4.9600 2.9256 2.3806 1.8038 1.8038 1.8763 1.2325 1.2325 0.2165
0.5417 0.5417 0.5304 0.5304 0.8487 0.8487 0.9984 0.9984 0.9910 0.9910
0.8495 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.76440164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49585681
PAW double counting = 7825.59991151 -7878.15455079
entropy T*S EENTRO = 0.05111881
eigenvalues EBANDS = -1193.10731053
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.97135875 eV
energy without entropy = -175.02247756 energy(sigma->0) = -174.98839835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2685720E-04 (-0.2830803E-06)
number of electron 90.0000028 magnetization
augmentation part 10.7554740 magnetization
Broyden mixing:
rms(total) = 0.55964E-03 rms(broyden)= 0.55961E-03
rms(prec ) = 0.73888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
8.2575 5.1819 2.8741 2.6067 1.7926 1.7926 1.8402 1.2666 1.2666 1.0913
1.0913 0.2165 1.0313 1.0313 0.8452 0.8452 0.5417 0.5417 0.5304 0.5304
0.8829 0.8829 0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.76369941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49585731
PAW double counting = 7825.73348009 -7878.28798368
entropy T*S EENTRO = 0.05110915
eigenvalues EBANDS = -1193.10816614
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.97138560 eV
energy without entropy = -175.02249475 energy(sigma->0) = -174.98842199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2388199E-04 (-0.1087419E-06)
number of electron 90.0000028 magnetization
augmentation part 10.7554869 magnetization
Broyden mixing:
rms(total) = 0.45929E-03 rms(broyden)= 0.45923E-03
rms(prec ) = 0.62116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
8.2896 5.6728 2.9640 2.3812 2.3812 2.4490 1.6508 1.6508 1.4108 1.2088
1.2088 0.2165 0.5417 0.5417 0.5304 0.5304 0.8468 0.8468 0.9924 0.9924
0.9120 0.9120 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.76653333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49573523
PAW double counting = 7825.74505477 -7878.29931553
entropy T*S EENTRO = 0.05111059
eigenvalues EBANDS = -1193.10547830
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.97140949 eV
energy without entropy = -175.02252008 energy(sigma->0) = -174.98844635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2439034E-04 (-0.1847704E-06)
number of electron 90.0000028 magnetization
augmentation part 10.7554904 magnetization
Broyden mixing:
rms(total) = 0.40222E-03 rms(broyden)= 0.40184E-03
rms(prec ) = 0.49820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
8.3529 5.7721 2.8121 2.7749 2.7749 2.2457 1.6095 1.6095 1.5243 1.2377
1.2377 0.2165 1.0450 1.0450 0.5417 0.5417 0.5304 0.5304 0.8462 0.8462
0.9505 0.9505 0.8664 0.8664 0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.77081395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49567751
PAW double counting = 7825.82678715 -7878.38089567
entropy T*S EENTRO = 0.05112255
eigenvalues EBANDS = -1193.10132854
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.97143388 eV
energy without entropy = -175.02255643 energy(sigma->0) = -174.98847473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7410560E-05 (-0.2844411E-06)
number of electron 90.0000028 magnetization
augmentation part 10.7554904 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6716.16402240
-Hartree energ DENC = -10880.77637780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.49578214
PAW double counting = 7825.83681318 -7878.39092979
entropy T*S EENTRO = 0.05113893
eigenvalues EBANDS = -1193.09588502
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.97144129 eV
energy without entropy = -175.02258022 energy(sigma->0) = -174.98848760
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.3802 2 -59.3691 3 -58.5537 4 -58.2381 5 -58.2501
6 -58.5744 7 -58.5511 8 -58.5592 9 -58.5337 10 -41.7119
11 -41.7446 12 -41.4805 13 -41.3553 14 -41.4798 15 -41.3752
16 -41.7629 17 -41.7176 18 -41.8723 19 -41.8518 20 -41.8337
21 -43.2942 22 -44.0361 23 -41.6899 24 -42.2075 25 -41.6656
26 -41.5594 27 -41.6765 28 -41.6963 29 -41.5505 30 -41.5208
31 -79.6770 32 -80.3117 33 -77.6171 34 -72.7339
E-fermi : -4.0338 XC(G=0): -1.1501 alpha+bet : -0.6088
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5596 2.00000
2 -26.3791 2.00000
3 -25.9303 2.00000
4 -25.8421 2.00000
5 -25.8224 2.00000
6 -23.5729 2.00000
7 -23.0062 2.00000
8 -21.7139 2.00000
9 -21.1508 2.00000
10 -20.8153 2.00000
11 -18.6391 2.00000
12 -17.6801 2.00000
13 -17.1620 2.00000
14 -16.1978 2.00000
15 -14.4783 2.00000
16 -13.8933 2.00000
17 -13.8546 2.00000
18 -12.8177 2.00000
19 -11.9024 2.00000
20 -11.4919 2.00000
21 -11.4299 2.00000
22 -10.7565 2.00000
23 -10.6088 2.00000
24 -10.5658 2.00000
25 -10.4101 2.00000
26 -10.3766 2.00000
27 -10.2019 2.00000
28 -9.9197 2.00000
29 -9.0466 2.00000
30 -9.0364 2.00000
31 -8.5945 2.00000
32 -8.3807 2.00000
33 -8.3263 2.00000
34 -8.2750 2.00000
35 -8.0697 2.00000
36 -7.8497 2.00000
37 -7.7018 2.00000
38 -7.4567 2.00000
39 -7.3651 2.00000
40 -7.1838 2.00000
41 -6.6594 2.00000
42 -5.9804 2.00000
43 -4.6339 2.00019
44 -4.5310 2.00246
45 -4.2609 2.06818
46 -3.7922 -0.07083
47 -1.4503 -0.00000
48 -0.8180 -0.00000
49 -0.3719 -0.00000
50 -0.1929 -0.00000
51 0.0214 -0.00000
52 0.2906 -0.00000
53 0.3792 -0.00000
54 0.5321 -0.00000
55 0.6110 -0.00000
56 0.7037 -0.00000
57 0.7405 -0.00000
58 0.8149 -0.00000
59 0.9437 -0.00000
60 1.0952 -0.00000
61 1.1205 -0.00000
62 1.1706 -0.00000
63 1.2324 -0.00000
64 1.2584 -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
-25.296 -0.090 -0.010 -0.017 0.003 7.715 0.042 0.004
-0.090 -25.359 -0.014 0.009 0.020 0.042 7.745 0.006
-0.010 -0.014 -25.435 -0.047 0.043 0.004 0.006 7.781
-0.017 0.009 -0.047 -25.435 -0.082 0.008 -0.004 0.022
0.003 0.020 0.043 -0.082 -25.294 -0.002 -0.009 -0.021
7.715 0.042 0.004 0.008 -0.002 2.358 -0.021 -0.002
0.042 7.745 0.006 -0.004 -0.009 -0.021 2.342 -0.003
0.004 0.006 7.781 0.022 -0.021 -0.002 -0.003 2.326
0.008 -0.004 0.022 7.782 0.039 -0.004 0.002 -0.011
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0.003 -0.004 -0.005 -0.007 -0.002 -0.001 -0.000 0.003
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-0.002 0.003 -0.001 -0.000 -0.001 -0.006 -0.000 0.001
-0.000 0.002 0.004 -0.002 0.000 0.001 0.001 -0.004
0.002 -0.000 0.001 0.004 -0.002 0.001 0.001 0.002
-0.003 0.005 -0.001 -0.001 -0.001 -0.010 0.000 0.001
-0.001 0.003 0.007 -0.003 0.000 0.003 0.001 -0.007
0.004 -0.001 0.002 0.006 -0.005 0.001 0.003 0.004
total augmentation occupancy for first ion, spin component: 1
2.007 -0.003 0.000 -0.001 -0.001 0.030 -0.016 0.005 -0.003 -0.003 0.005 -0.001 0.058 -0.052 0.101 -0.037
-0.003 2.004 -0.000 0.001 0.000 -0.016 0.017 -0.002 0.004 0.001 -0.007 -0.004 -0.073 0.025 -0.053 0.042
0.000 -0.000 2.003 -0.000 0.001 0.005 -0.003 0.014 0.002 0.005 -0.012 -0.014 0.054 -0.027 0.031 -0.032
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0.005 -0.002 0.014 0.002 0.005 0.046 -0.015 0.071 0.012 0.022 -0.091 -0.020 0.186 0.013 0.183 -0.061
-0.003 0.004 0.002 0.018 -0.009 0.012 -0.006 0.012 0.076 -0.034 -0.144 -0.014 -0.160 -0.096 0.225 0.051
-0.003 0.001 0.005 -0.009 0.032 -0.006 -0.006 0.022 -0.034 0.157 -0.041 -0.002 0.535 0.151 -0.426 -0.184
0.005 -0.007 -0.012 -0.020 -0.005 0.035 -0.058 -0.091 -0.144 -0.041 1.769 0.101 -0.044 -0.064 -0.170 0.063
-0.001 -0.004 -0.014 -0.018 -0.006 -0.017 0.003 -0.020 -0.014 -0.002 0.101 0.016 -0.049 0.031 -0.103 0.017
0.058 -0.073 0.054 -0.053 0.169 0.035 -0.106 0.186 -0.160 0.535 -0.044 -0.049 5.475 -0.265 -0.397 -1.867
-0.052 0.025 -0.027 0.019 0.056 -0.149 0.039 0.013 -0.096 0.151 -0.064 0.031 -0.265 2.479 -1.700 0.057
0.101 -0.053 0.031 0.042 -0.090 0.301 -0.165 0.183 0.225 -0.426 -0.170 -0.103 -0.397 -1.700 4.601 0.245
-0.037 0.042 -0.032 0.033 -0.100 -0.001 0.026 -0.061 0.051 -0.184 0.063 0.017 -1.867 0.057 0.245 0.677
0.032 -0.011 0.012 -0.014 -0.032 0.048 -0.018 0.006 0.032 -0.055 -0.006 -0.010 0.058 -0.721 0.606 -0.009
-0.056 0.033 -0.018 -0.022 0.053 -0.104 0.050 -0.063 -0.079 0.149 0.132 0.038 0.243 0.606 -1.574 -0.118
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.30586 10.30586 10.30586
Ewald 2413.24349 1777.66172 2525.25356 578.60803 -360.37926 271.79583
Hartree 3715.17095 3199.31849 3966.28389 613.99126 -332.15739 297.84345
E(xc) -366.43444 -366.91838 -367.14321 -0.37975 -0.13666 -0.16352
Local -7142.99479 -6012.58800 -7525.95908 -1196.41073 687.12050 -574.81070
n-local -107.42700 -102.60291 -115.43804 -1.92416 0.09382 -7.87249
augment 201.13809 201.27803 203.36335 -0.54378 1.01175 1.93206
Kinetic 1277.70515 1299.91939 1298.81507 4.57983 6.16489 7.24602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.7073162 6.3741967 -4.5186062 -2.0792993 1.7176404 -4.0293521
in kB 0.3357766 3.0259536 -2.1450692 -0.9870833 0.8153969 -1.9128108
external PRESSURE = 0.4055537 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.485E+02 0.380E+02 0.703E+02 -.440E+02 -.375E+02 -.730E+02 -.228E+01 -.701E+00 0.302E+01 -.127E-01 -.625E-02 -.628E-02
-.237E+02 -.792E+02 0.147E+03 0.250E+02 0.807E+02 -.147E+03 -.112E+01 -.117E+01 0.568E+00 -.807E-03 -.417E-03 -.375E-03
0.340E+02 -.278E+03 0.233E+02 -.341E+02 0.279E+03 -.226E+02 0.831E-01 -.589E+00 -.784E+00 -.417E-03 -.984E-04 -.537E-03
-.116E+03 -.204E+03 -.138E+03 0.116E+03 0.204E+03 0.139E+03 -.387E+00 -.320E-01 -.581E+00 -.181E-04 0.611E-03 -.117E-02
-.263E+03 -.197E+02 -.533E+02 0.263E+03 0.198E+02 0.540E+02 -.337E+00 -.106E+00 -.560E+00 0.134E-03 0.452E-03 -.123E-02
-.223E+03 0.476E+02 0.163E+03 0.224E+03 -.480E+02 -.163E+03 -.794E+00 0.452E+00 -.318E+00 -.326E-03 -.985E-04 -.509E-03
0.556E+02 -.701E+02 0.268E+03 -.559E+02 0.702E+02 -.269E+03 0.204E+00 -.654E-01 0.752E+00 -.625E-03 -.521E-03 0.403E-03
0.925E+02 -.450E+02 -.235E+03 -.940E+02 0.454E+02 0.236E+03 0.158E+01 -.293E+00 -.169E+01 -.430E-02 0.165E-02 0.209E-02
-.153E+03 0.165E+03 -.131E+03 0.154E+03 -.168E+03 0.132E+03 -.161E+01 0.246E+01 -.339E+00 0.267E-02 -.400E-02 -.111E-03
-.188E+02 -.927E+02 0.493E+02 0.205E+02 0.967E+02 -.530E+02 -.162E+01 -.381E+01 0.354E+01 -.670E-04 -.427E-04 -.531E-04
0.617E+02 -.773E+02 -.203E+02 -.667E+02 0.791E+02 0.223E+02 0.490E+01 -.185E+01 -.198E+01 -.157E-03 -.677E-04 -.142E-03
-.495E+02 -.859E+02 -.291E+02 0.524E+02 0.908E+02 0.302E+02 -.273E+01 -.478E+01 -.106E+01 -.154E-04 0.512E-04 -.153E-03
0.200E+01 -.310E+02 -.812E+02 -.442E+01 0.294E+02 0.863E+02 0.238E+01 0.151E+01 -.488E+01 0.253E-04 0.499E-03 -.426E-03
-.994E+02 -.241E+02 0.373E+00 0.105E+03 0.258E+02 -.813E+00 -.536E+01 -.160E+01 0.452E+00 0.651E-06 0.401E-04 -.157E-03
-.577E+02 0.418E+02 -.474E+02 0.577E+02 -.462E+02 0.512E+02 0.287E-01 0.425E+01 -.368E+01 0.287E-03 0.177E-03 -.551E-03
-.555E+02 0.718E+02 0.442E+02 0.564E+02 -.773E+02 -.454E+02 -.893E+00 0.537E+01 0.119E+01 -.127E-03 -.486E-04 -.132E-03
-.678E+02 -.308E+02 0.763E+02 0.702E+02 0.336E+02 -.804E+02 -.242E+01 -.272E+01 0.403E+01 -.587E-04 -.332E-04 -.238E-04
-.239E+02 -.535E+02 0.799E+02 0.268E+02 0.571E+02 -.831E+02 -.277E+01 -.351E+01 0.314E+01 -.603E-04 -.213E-04 0.490E-04
0.727E+02 -.422E+02 0.474E+02 -.782E+02 0.441E+02 -.473E+02 0.530E+01 -.189E+01 -.190E+00 -.194E-03 -.161E-03 0.130E-03
0.374E+01 0.459E+02 0.831E+02 -.379E+01 -.509E+02 -.858E+02 -.253E-01 0.492E+01 0.269E+01 -.180E-03 -.178E-03 0.161E-03
0.668E+02 0.107E+03 0.322E+02 -.741E+02 -.110E+03 -.351E+02 0.687E+01 0.350E+01 0.227E+01 -.853E-03 0.525E-03 -.167E-03
0.101E+03 0.695E+01 -.851E+02 -.104E+03 -.828E+01 0.886E+02 0.399E+01 0.183E+01 -.517E+01 0.632E-05 -.450E-03 -.562E-03
0.864E+02 -.121E+02 0.789E+02 -.900E+02 0.142E+02 -.825E+02 0.441E+01 -.243E+01 0.483E+01 0.112E-02 -.549E-03 0.126E-02
0.663E+02 0.625E+02 -.533E+02 -.679E+02 -.642E+02 0.543E+02 0.914E+00 0.834E+00 -.481E+00 -.547E-03 -.345E-04 -.915E-03
0.551E+02 -.554E+02 -.347E+02 -.593E+02 0.601E+02 0.326E+02 0.376E+01 -.417E+01 0.157E+01 -.100E-02 0.534E-03 -.169E-03
0.505E+02 0.418E+02 -.671E+02 -.540E+02 -.465E+02 0.701E+02 0.321E+01 0.383E+01 -.269E+01 -.870E-03 -.229E-03 0.338E-03
-.244E+02 -.357E+02 -.826E+02 0.281E+02 0.384E+02 0.874E+02 -.307E+01 -.240E+01 -.409E+01 -.203E-03 0.478E-03 0.759E-03
-.662E+02 -.290E+00 -.662E+02 0.702E+02 0.266E+01 0.705E+02 -.360E+01 -.201E+01 -.374E+01 0.760E-03 -.324E-03 0.432E-03
-.649E+02 0.546E+02 0.178E+02 0.683E+02 -.569E+02 -.228E+02 -.332E+01 0.221E+01 0.430E+01 0.509E-03 -.641E-03 -.542E-03
0.724E+01 0.780E+02 -.521E+02 -.102E+02 -.832E+02 0.551E+02 0.254E+01 0.446E+01 -.257E+01 -.523E-05 -.905E-03 0.179E-03
-.125E+03 0.497E+03 0.711E+02 0.159E+03 -.507E+03 -.618E+02 -.324E+02 0.801E+01 -.942E+01 -.560E-02 0.691E-03 -.211E-02
0.455E+03 -.232E+03 -.110E+03 -.461E+03 0.250E+03 0.897E+02 0.143E+01 -.161E+02 0.235E+02 -.142E-02 -.411E-02 -.157E-02
0.272E+03 0.196E+03 0.142E+03 -.253E+03 -.213E+03 -.122E+03 -.187E+02 0.167E+02 -.210E+02 0.165E-03 0.182E-02 0.241E-02
-.555E+02 0.163E+02 -.118E+03 0.578E+02 -.395E+01 0.959E+02 -.295E+01 -.118E+02 0.200E+02 -.257E-02 -.145E-02 -.242E-02
-----------------------------------------------------------------------------------------------
0.448E+02 0.166E+01 -.106E+02 0.142E-13 -.369E-13 -.142E-13 -.448E+02 -.163E+01 0.107E+02 -.275E-01 -.131E-01 -.121E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.43019 7.69009 7.52843 2.200405 -0.158953 0.262529
8.57226 9.08057 6.38908 0.215947 0.275495 -0.212000
8.62055 10.41348 7.13720 -0.006605 0.125283 -0.083203
9.67970 10.22402 8.22114 0.105520 0.004322 0.126948
10.60611 9.08813 7.71490 0.121475 0.004646 0.131159
10.03752 8.64669 6.36388 0.085477 0.028974 -0.044612
7.92704 9.14569 5.02260 -0.121033 0.016764 -0.178871
7.62678 7.79798 11.13163 0.061108 0.094890 -0.137651
9.38339 6.31981 10.46669 -0.368791 0.227641 -0.177283
8.95474 11.17174 6.41171 0.029165 0.113207 -0.147251
7.65469 10.75994 7.52556 -0.120119 -0.012198 0.004318
10.21563 11.15655 8.41758 0.133003 0.131703 0.034442
9.20690 9.92845 9.16336 -0.037645 -0.084242 0.179164
11.64751 9.40640 7.61933 0.181794 0.063332 0.011504
10.59390 8.25368 8.42394 0.009460 -0.103687 0.137177
10.19786 7.58410 6.13679 -0.023257 -0.079582 0.013720
10.51767 9.21094 5.54701 0.037356 0.067602 -0.109133
8.49453 9.85444 4.40263 0.094580 0.112851 -0.107124
6.89669 9.50887 5.07529 -0.229049 0.010410 -0.077104
7.93700 8.17690 4.51087 -0.072781 -0.116349 -0.095885
6.86607 5.40009 7.08947 -0.416685 -0.003901 -0.642011
5.21981 8.11224 8.89538 1.290490 0.493013 -1.695776
4.63104 6.57972 5.72214 0.783381 -0.291592 1.256327
6.23699 6.62487 8.39381 -0.662948 -0.866763 0.532091
6.93366 8.56611 10.82300 -0.375540 0.527267 -0.500093
7.02392 7.05332 11.63932 -0.303571 -0.853539 0.296408
8.22536 8.25135 11.91380 0.632757 0.330662 0.684650
10.07958 6.72288 11.20243 0.416382 0.362172 0.539413
9.99159 5.92789 9.66337 0.126517 -0.079149 -0.670194
8.90196 5.48392 10.95723 -0.409629 -0.756313 0.392890
7.71294 5.81443 7.36481 1.194804 -2.538362 -0.126613
5.79924 8.40680 8.10312 -4.103892 2.041240 2.867722
5.26996 6.21471 6.41316 0.151260 0.322207 -0.731738
8.46145 7.33891 10.06994 -0.619334 0.590950 -1.733921
-----------------------------------------------------------------------------------
total drift: 0.002670 0.022012 0.015066
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -174.9714412867 eV
energy without entropy= -175.0225802203 energy(sigma->0) = -174.98848760
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.5 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.940 1.013 10.122 12.075
2 0.673 1.418 0.031 2.122
3 0.674 1.492 0.031 2.197
4 0.670 1.493 0.029 2.192
5 0.670 1.491 0.029 2.190
6 0.674 1.490 0.031 2.194
7 0.675 1.513 0.027 2.215
8 0.676 1.520 0.039 2.234
9 0.676 1.514 0.037 2.228
10 0.166 0.002 0.000 0.168
11 0.166 0.002 0.000 0.168
12 0.167 0.002 0.000 0.170
13 0.167 0.002 0.000 0.169
14 0.167 0.002 0.000 0.170
15 0.167 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.166 0.002 0.000 0.168
18 0.164 0.002 0.000 0.167
19 0.166 0.002 0.000 0.168
20 0.165 0.002 0.000 0.167
21 0.146 0.006 0.000 0.153
22 0.137 0.004 0.000 0.142
23 0.149 0.005 0.000 0.154
24 0.109 0.001 0.000 0.110
25 0.171 0.002 0.000 0.173
26 0.169 0.002 0.000 0.172
27 0.169 0.002 0.000 0.171
28 0.167 0.002 0.000 0.169
29 0.170 0.002 0.000 0.172
30 0.169 0.002 0.000 0.172
31 1.266 2.881 0.010 4.157
32 1.263 2.873 0.008 4.144
33 1.268 2.782 0.007 4.057
34 0.988 2.062 0.023 3.073
--------------------------------------------------
tot 14.50 23.59 10.43 48.52
total amount of memory used by VASP MPI-rank0 190841. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4358. kBytes
fftplans : 36847. kBytes
grid : 103321. kBytes
one-center: 528. kBytes
wavefun : 15787. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 56.057
User time (sec): 47.794
System time (sec): 8.263
Elapsed time (sec): 66.021
Maximum memory used (kb): 592764.
Average memory used (kb): N/A
Minor page faults: 222293
Major page faults: 0
Voluntary context switches: 10975