vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.11.25 23:54:01
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 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= 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 Zr_sv 04Jan2005
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
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
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 Ba_sv 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= 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
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (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 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.44
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.42 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.21 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.21 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.44
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.42 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.12 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.22
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.003- 9 3.12 5 3.21 3 3.21 12 3.22 2 3.42 8 3.42 7 3.44 1 3.44
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.002910640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 20 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 4.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 2.000000
-0.250000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 4.000000
0.250000 0.333333 0.250000 4.000000
-0.250000 -0.333333 0.250000 4.000000
0.500000 0.333333 0.250000 4.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 4.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 4.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 2.000000
-0.034883 0.000000 0.035420 2.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 4.000000
0.034883 0.033196 0.035420 4.000000
-0.034883 -0.033196 0.035420 4.000000
0.069767 0.033196 0.035420 4.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 4.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.500000 0.333333 0.000000 0.02083333 6 t-inv F
0.000000 0.000000 0.250000 0.02083333 7 t-inv F
0.250000 0.000000 0.250000 0.02083333 8 t-inv F
-0.250000 0.000000 0.250000 0.02083333 9 t-inv F
0.500000 0.000000 0.250000 0.02083333 10 t-inv F
0.000000 0.333333 0.250000 0.02083333 11 t-inv F
0.250000 0.333333 0.250000 0.02083333 12 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 13 t-inv F
0.500000 0.333333 0.250000 0.02083333 14 t-inv F
0.000000 0.000000 0.500000 0.02083333 15 t-inv F
0.250000 0.000000 0.500000 0.02083333 16 t-inv F
0.500000 0.000000 0.500000 0.02083333 17 t-inv F
0.000000 0.333333 0.500000 0.02083333 18 t-inv F
0.250000 0.333333 0.500000 0.02083333 19 t-inv F
0.500000 0.333333 0.500000 0.02083333 20 t-inv F
0.000000 -0.333333 0.000000 0.02083333 4 t-inv F
0.250000 -0.333333 0.000000 0.02083333 5 t-inv F
0.500000 -0.333333 0.000000 0.02083333 6 t-inv F
0.000000 -0.333333 0.250000 0.02083333 11 t-inv F
0.250000 -0.333333 0.250000 0.02083333 12 t-inv F
-0.250000 0.333333 0.250000 0.02083333 13 t-inv F
0.500000 -0.333333 0.250000 0.02083333 14 t-inv F
0.000000 -0.333333 0.500000 0.02083333 18 t-inv F
0.250000 -0.333333 0.500000 0.02083333 19 t-inv F
0.500000 -0.333333 0.500000 0.02083333 20 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 5 t-inv T
0.000000 0.000000 -0.250000 0.02083333 7 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 8 t-inv T
0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 10 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 11 t-inv T
0.000000 0.333333 -0.250000 0.02083333 11 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 12 t-inv T
-0.250000 0.333333 -0.250000 0.02083333 12 t-inv T
0.250000 0.333333 -0.250000 0.02083333 13 t-inv T
0.250000 -0.333333 -0.250000 0.02083333 13 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 14 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 14 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 16 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 19 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 19 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 20 k-points in BZ NKDIM = 20 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 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 = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000
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= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 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 = 0; SIGMA = 0.05 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 = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
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
LIBXC = F Libxc
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= T 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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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 48
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.083
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.042
-0.03488336 0.00000000 0.03541987 0.042
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.083
0.03488336 0.03319604 0.03541987 0.083
-0.03488336 -0.03319604 0.03541987 0.083
0.06976672 0.03319604 0.03541987 0.083
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.083
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.083
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.042
-0.25000000 0.00000000 0.25000000 0.042
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.083
0.25000000 0.33333333 0.25000000 0.083
-0.25000000 -0.33333333 0.25000000 0.083
0.50000000 0.33333333 0.25000000 0.083
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.083
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.00291064
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.02054384
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 7 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 8 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 9 : -0.2500 0.0000 0.2500 plane waves: 4804
k-point 10 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 11 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 12 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 13 : -0.2500-0.3333 0.2500 plane waves: 4798
k-point 14 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 15 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 16 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 17 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 18 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 19 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 20 : 0.5000 0.3333 0.5000 plane waves: 4800
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
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 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 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 79041. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 43581. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 3276. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.6049127E+03 (-0.5417853E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2176.32688256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35492911
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00701186
eigenvalues EBANDS = -575.57504859
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 604.91271495 eV
energy without entropy = 604.91972682 energy(sigma->0) = 604.91622089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.7040064E+03 (-0.6934566E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2176.32688256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35492911
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.58844706
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09367165 eV
energy without entropy = -99.09367165 energy(sigma->0) = -99.09367165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) :-0.4017459E+02 (-0.4011424E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2176.32688256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35492911
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.76303860
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.26826319 eV
energy without entropy = -139.26826319 energy(sigma->0) = -139.26826319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.3558785E+00 (-0.3558515E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2176.32688256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35492911
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.11891705
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62414165 eV
energy without entropy = -139.62414165 energy(sigma->0) = -139.62414165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8704
total energy-change (2. order) :-0.6148747E-02 (-0.6148677E-02)
number of electron 160.0000230 magnetization
augmentation part -16.1305321 magnetization
Broyden mixing:
rms(total) = 0.31137E+01 rms(broyden)= 0.31135E+01
rms(prec ) = 0.36134E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2176.32688256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35492911
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.12506580
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63029039 eV
energy without entropy = -139.63029039 energy(sigma->0) = -139.63029039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) : 0.1190823E+02 (-0.3272308E+01)
number of electron 160.0000217 magnetization
augmentation part -15.2618080 magnetization
Broyden mixing:
rms(total) = 0.15962E+01 rms(broyden)= 0.15961E+01
rms(prec ) = 0.16424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
1.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2113.89640588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03093997
PAW double counting = 10937.71810190 -10828.44602628
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.93138413
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72205616 eV
energy without entropy = -127.72205616 energy(sigma->0) = -127.72205616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8576
total energy-change (2. order) :-0.3473274E-01 (-0.2662624E+00)
number of electron 160.0000212 magnetization
augmentation part -15.3006900 magnetization
Broyden mixing:
rms(total) = 0.87440E+00 rms(broyden)= 0.87429E+00
rms(prec ) = 0.90011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
1.2143 2.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2104.04211511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.62416342
PAW double counting = 13428.84079553 -13322.44219517
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.54015583
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75678890 eV
energy without entropy = -127.75678890 energy(sigma->0) = -127.75678890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) :-0.6766863E-01 (-0.8405085E-01)
number of electron 160.0000212 magnetization
augmentation part -15.4886107 magnetization
Broyden mixing:
rms(total) = 0.15366E+00 rms(broyden)= 0.15361E+00
rms(prec ) = 0.20930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3759 1.0578 1.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2116.64767078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.71813732
PAW double counting = 16310.96342931 -16201.23578477
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.42528688
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82445754 eV
energy without entropy = -127.82445754 energy(sigma->0) = -127.82445754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7296
total energy-change (2. order) : 0.5338347E-01 (-0.3006735E-01)
number of electron 160.0000212 magnetization
augmentation part -15.3723078 magnetization
Broyden mixing:
rms(total) = 0.48562E-01 rms(broyden)= 0.48537E-01
rms(prec ) = 0.59176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
2.2609 1.3727 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2111.67475156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.74355717
PAW double counting = 16162.29415283 -16053.61036415
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.32638660
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77107406 eV
energy without entropy = -127.77107406 energy(sigma->0) = -127.77107406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) :-0.3864475E-03 (-0.1876164E-02)
number of electron 160.0000212 magnetization
augmentation part -15.3998710 magnetization
Broyden mixing:
rms(total) = 0.22049E-01 rms(broyden)= 0.22043E-01
rms(prec ) = 0.27723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
2.6483 2.2816 1.0560 1.0560 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2114.03953449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.82263987
PAW double counting = 16090.37462755 -15981.26532233
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.46658937
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77146051 eV
energy without entropy = -127.77146051 energy(sigma->0) = -127.77146051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.1978136E-02 (-0.2925402E-03)
number of electron 160.0000212 magnetization
augmentation part -15.3944534 magnetization
Broyden mixing:
rms(total) = 0.13289E-01 rms(broyden)= 0.13289E-01
rms(prec ) = 0.15515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.5625 2.3178 1.2631 0.8843 0.8843 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2115.39946414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95637698
PAW double counting = 16108.74330974 -15999.32379843
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.55258105
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77343865 eV
energy without entropy = -127.77343865 energy(sigma->0) = -127.77343865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7616
total energy-change (2. order) : 0.7486394E-04 (-0.7089254E-04)
number of electron 160.0000212 magnetization
augmentation part -15.3875640 magnetization
Broyden mixing:
rms(total) = 0.35157E-02 rms(broyden)= 0.35144E-02
rms(prec ) = 0.38723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
2.6328 2.6328 1.4402 1.4402 0.9796 0.9796 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2115.02581771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94809430
PAW double counting = 16098.43427695 -15989.10905732
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.82357826
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77336378 eV
energy without entropy = -127.77336378 energy(sigma->0) = -127.77336378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.4974665E-04 (-0.9400253E-05)
number of electron 160.0000212 magnetization
augmentation part -15.3890666 magnetization
Broyden mixing:
rms(total) = 0.29847E-02 rms(broyden)= 0.29847E-02
rms(prec ) = 0.35969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
2.8772 2.2951 1.8853 1.2581 1.2581 0.8859 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2115.15023028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95228109
PAW double counting = 16084.44562086 -15975.11798137
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.70582209
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77341353 eV
energy without entropy = -127.77341353 energy(sigma->0) = -127.77341353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) : 0.3279356E-05 (-0.5715438E-05)
number of electron 160.0000212 magnetization
augmentation part -15.3875138 magnetization
Broyden mixing:
rms(total) = 0.67778E-03 rms(broyden)= 0.67749E-03
rms(prec ) = 0.81566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
3.0501 2.5564 1.8594 1.4382 1.4382 1.1588 0.9100 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2115.06044288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95374157
PAW double counting = 16091.01030129 -15981.70749361
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.77223489
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77341025 eV
energy without entropy = -127.77341025 energy(sigma->0) = -127.77341025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.1351000E-06 (-0.5030590E-06)
number of electron 160.0000212 magnetization
augmentation part -15.3875138 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.05590349
-Hartree energ DENC = -2115.08903360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95471034
PAW double counting = 16089.77282587 -15980.46846470
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.74616657
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77341039 eV
energy without entropy = -127.77341039 energy(sigma->0) = -127.77341039
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.4298 2 -86.4096 3 -86.4122 4 -86.4236 5 -86.4122
6 -86.4236 7 -86.4298 8 -86.4096 9 -86.4431 10 -86.4344
11 -86.4355 12 -86.4396 13 -80.3326 14 -80.3303 15 -80.3326
16 -80.3303 17 -35.0169 18 -35.0202 19 -35.0203 20 -35.0179
E-fermi : 3.9473 XC(G=0): -9.4180 alpha+bet :-11.1188
Fermi energy: 3.9473367830
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3194 2.00000
2 -45.3192 2.00000
3 -45.3172 2.00000
4 -45.3170 2.00000
5 -23.3770 2.00000
6 -23.3733 2.00000
7 -23.3697 2.00000
8 -23.3693 2.00000
9 -23.3606 2.00000
10 -23.3605 2.00000
11 -23.3580 2.00000
12 -23.3557 2.00000
13 -23.3540 2.00000
14 -23.3532 2.00000
15 -23.3446 2.00000
16 -23.3439 2.00000
17 -22.8184 2.00000
18 -22.8116 2.00000
19 -22.8099 2.00000
20 -22.8055 2.00000
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44 -6.8912 2.00000
45 -0.0639 2.00000
46 -0.0580 2.00000
47 0.1163 2.00000
48 0.1228 2.00000
49 0.5506 2.00000
50 0.5539 2.00000
51 0.5933 2.00000
52 0.5965 2.00000
53 0.9179 2.00000
54 0.9223 2.00000
55 1.1390 2.00000
56 1.1436 2.00000
57 1.1806 2.00000
58 1.1909 2.00000
59 1.2634 2.00000
60 1.2649 2.00000
61 1.4488 2.00000
62 1.4640 2.00000
63 1.4950 2.00000
64 1.5066 2.00000
65 1.8445 2.00000
66 1.8492 2.00000
67 2.1790 2.00000
68 2.1858 2.00000
69 2.6035 2.00000
70 2.6258 2.00000
71 2.6918 2.00000
72 2.7006 2.00000
73 2.7884 2.00000
74 2.7987 2.00000
75 2.9740 2.00000
76 2.9811 2.00000
77 3.0675 2.00000
78 3.0802 2.00000
79 3.4135 2.00000
80 3.4204 2.00000
81 5.4694 0.00000
82 5.4739 0.00000
83 6.1002 0.00000
84 6.1037 0.00000
85 6.1726 0.00000
86 6.1766 0.00000
87 6.3441 0.00000
88 6.3461 0.00000
89 6.4188 0.00000
90 6.4230 0.00000
91 6.5804 0.00000
92 6.5856 0.00000
93 7.7147 0.00000
94 7.7179 0.00000
95 7.9882 0.00000
96 7.9897 0.00000
97 8.2156 0.00000
98 8.2330 0.00000
99 8.5186 0.00000
100 8.5208 0.00000
101 8.7472 0.00000
102 8.7658 0.00000
103 8.8509 0.00000
104 8.8589 0.00000
105 9.0683 0.00000
106 9.0824 0.00000
107 9.3334 0.00000
108 9.3419 0.00000
109 9.4568 0.00000
110 9.4634 0.00000
111 9.5443 0.00000
112 9.5606 0.00000
113 9.8496 0.00000
114 9.8652 0.00000
115 10.0476 0.00000
116 10.0628 0.00000
117 10.2159 0.00000
118 10.2299 0.00000
119 10.3967 0.00000
120 10.4123 0.00000
121 11.1579 0.00000
122 11.1776 0.00000
123 11.4481 0.00000
124 11.4674 0.00000
125 11.7472 0.00000
126 11.7604 0.00000
127 11.9014 0.00000
128 11.9060 0.00000
k-point 20 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3193 2.00000
2 -45.3191 2.00000
3 -45.3171 2.00000
4 -45.3169 2.00000
5 -23.3721 2.00000
6 -23.3699 2.00000
7 -23.3676 2.00000
8 -23.3670 2.00000
9 -23.3666 2.00000
10 -23.3666 2.00000
11 -23.3621 2.00000
12 -23.3599 2.00000
13 -23.3482 2.00000
14 -23.3479 2.00000
15 -23.3469 2.00000
16 -23.3465 2.00000
17 -22.8122 2.00000
18 -22.8120 2.00000
19 -22.8097 2.00000
20 -22.8094 2.00000
21 -8.8757 2.00000
22 -8.8653 2.00000
23 -8.6865 2.00000
24 -8.6760 2.00000
25 -8.4178 2.00000
26 -8.4113 2.00000
27 -8.2419 2.00000
28 -8.2307 2.00000
29 -8.0602 2.00000
30 -8.0509 2.00000
31 -8.0380 2.00000
32 -8.0323 2.00000
33 -7.5785 2.00000
34 -7.5658 2.00000
35 -7.4683 2.00000
36 -7.4582 2.00000
37 -7.2608 2.00000
38 -7.2553 2.00000
39 -7.1390 2.00000
40 -7.1324 2.00000
41 -6.9183 2.00000
42 -6.9111 2.00000
43 -6.9068 2.00000
44 -6.9016 2.00000
45 -0.1437 2.00000
46 -0.1392 2.00000
47 0.0018 2.00000
48 0.0053 2.00000
49 0.3788 2.00000
50 0.3820 2.00000
51 0.5359 2.00000
52 0.5401 2.00000
53 0.9825 2.00000
54 0.9843 2.00000
55 1.0101 2.00000
56 1.0151 2.00000
57 1.2814 2.00000
58 1.2889 2.00000
59 1.4063 2.00000
60 1.4133 2.00000
61 1.6587 2.00000
62 1.6651 2.00000
63 1.8132 2.00000
64 1.8214 2.00000
65 1.9321 2.00000
66 1.9393 2.00000
67 2.2146 2.00000
68 2.2230 2.00000
69 2.3151 2.00000
70 2.3172 2.00000
71 2.5115 2.00000
72 2.5176 2.00000
73 2.8229 2.00000
74 2.8320 2.00000
75 2.8505 2.00000
76 2.8568 2.00000
77 2.9718 2.00000
78 2.9756 2.00000
79 3.4443 2.00000
80 3.4513 2.00000
81 5.3269 0.00000
82 5.3303 0.00000
83 6.1077 0.00000
84 6.1109 0.00000
85 6.1250 0.00000
86 6.1294 0.00000
87 6.2621 0.00000
88 6.2643 0.00000
89 6.6755 0.00000
90 6.6812 0.00000
91 6.7552 0.00000
92 6.7599 0.00000
93 7.5942 0.00000
94 7.5984 0.00000
95 7.7901 0.00000
96 7.7931 0.00000
97 8.4433 0.00000
98 8.4466 0.00000
99 8.5785 0.00000
100 8.5870 0.00000
101 8.7978 0.00000
102 8.8132 0.00000
103 9.0056 0.00000
104 9.0239 0.00000
105 9.1724 0.00000
106 9.1778 0.00000
107 9.3113 0.00000
108 9.3221 0.00000
109 9.3528 0.00000
110 9.3648 0.00000
111 9.7902 0.00000
112 9.8144 0.00000
113 10.0061 0.00000
114 10.0347 0.00000
115 10.1360 0.00000
116 10.1664 0.00000
117 10.3699 0.00000
118 10.3904 0.00000
119 10.4616 0.00000
120 10.4681 0.00000
121 11.3967 0.00000
122 11.4112 0.00000
123 11.4506 0.00000
124 11.4767 0.00000
125 11.4815 0.00000
126 11.4915 0.00000
127 11.7627 0.00000
128 11.7816 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
39.532 45.400 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.400 52.141 -0.002 -0.002 0.002 -0.003 -0.003 0.002
-0.002 -0.002 8.263 -0.000 0.000 11.201 -0.001 0.000
-0.002 -0.002 -0.000 8.267 0.004 -0.001 11.206 0.005
0.002 0.002 0.000 0.004 8.267 0.000 0.005 11.206
-0.002 -0.003 11.201 -0.001 0.000 15.203 -0.001 0.000
-0.002 -0.003 -0.001 11.206 0.005 -0.001 15.209 0.006
0.002 0.002 0.000 0.005 11.206 0.000 0.006 15.209
total augmentation occupancy for first ion, spin component: 1
9.176 -4.939 -0.167 -0.248 0.123 0.061 0.099 -0.044
-4.939 3.038 0.149 0.215 -0.110 -0.050 -0.079 0.037
-0.167 0.149 3.800 -0.003 -0.028 -1.058 0.010 0.011
-0.248 0.215 -0.003 4.340 0.552 0.010 -1.354 -0.302
0.123 -0.110 -0.028 0.552 4.360 0.011 -0.302 -1.366
0.061 -0.050 -1.058 0.010 0.011 0.316 -0.004 -0.006
0.099 -0.079 0.010 -1.354 -0.302 -0.004 0.450 0.137
-0.044 0.037 0.011 -0.302 -1.366 -0.006 0.137 0.456
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3054.02643 -2956.25682 -3030.79833 0.00000 0.00000 5.40373
Hartree 685.00142 737.55132 692.53553 -0.00000 -0.00000 3.25639
E(xc) -591.87436 -591.70668 -591.80231 -0.00000 0.00000 0.00510
Local -505.88141 -656.32954 -536.46473 0.00000 0.00000 -8.56425
n-local 708.31936 709.76722 709.46611 -0.13199 -0.05382 -0.01337
augment -226.19708 -226.22829 -226.49058 0.00000 -0.00000 0.00197
Kinetic 2417.31294 2415.98632 2416.20353 0.09111 -0.05498 -0.01289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0824300 -1.9533357 -2.0876447 0.0000000 0.0000000 0.0766904
in kB -6.5686138 -6.1614115 -6.5850625 0.0000000 0.0000000 0.2419047
external PRESSURE = -6.4383626 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.119E+02 -.138E+02 -.189E+02 -.121E+02 0.141E+02 0.190E+02 0.249E+00 -.267E+00 -.119E+00 0.121E-03 -.220E-03 -.132E-03
-.114E+02 0.139E+02 -.182E+02 0.117E+02 -.141E+02 0.183E+02 -.257E+00 0.249E+00 -.120E+00 -.110E-03 0.205E-03 -.133E-03
-.134E+02 -.140E+02 0.187E+02 0.136E+02 0.142E+02 -.188E+02 -.226E+00 -.212E+00 0.825E-01 -.128E-03 -.209E-03 0.131E-03
0.126E+02 0.131E+02 0.191E+02 -.129E+02 -.133E+02 -.192E+02 0.259E+00 0.261E+00 0.114E+00 0.111E-03 0.216E-03 0.140E-03
-.134E+02 0.140E+02 0.187E+02 0.136E+02 -.142E+02 -.188E+02 -.226E+00 0.212E+00 0.825E-01 -.128E-03 0.209E-03 0.131E-03
0.126E+02 -.131E+02 0.191E+02 -.129E+02 0.133E+02 -.192E+02 0.259E+00 -.261E+00 0.114E+00 0.111E-03 -.216E-03 0.140E-03
0.119E+02 0.138E+02 -.189E+02 -.121E+02 -.141E+02 0.190E+02 0.249E+00 0.267E+00 -.119E+00 0.121E-03 0.220E-03 -.132E-03
-.114E+02 -.139E+02 -.182E+02 0.117E+02 0.141E+02 0.183E+02 -.257E+00 -.249E+00 -.120E+00 -.110E-03 -.205E-03 -.133E-03
-.122E+02 0.105E-12 -.248E+02 0.122E+02 -.126E-13 0.251E+02 -.671E-01 0.000E+00 -.341E+00 0.455E-04 -.996E-13 -.606E-04
0.126E+02 -.302E-12 -.302E+02 -.126E+02 0.264E-14 0.305E+02 0.487E-01 0.000E+00 -.265E+00 -.429E-04 0.412E-13 -.111E-03
0.125E+02 0.441E-12 0.303E+02 -.126E+02 0.403E-14 -.305E+02 0.539E-01 0.000E+00 0.262E+00 -.370E-04 0.512E-13 0.109E-03
-.130E+02 0.944E-12 0.286E+02 0.130E+02 -.264E-14 -.289E+02 -.421E-01 0.000E+00 0.220E+00 0.246E-04 -.858E-13 0.678E-04
-.115E-01 -.136E+00 0.292E+01 0.161E-01 0.119E+00 -.299E+01 -.810E-03 0.979E-02 0.133E-01 -.310E-05 0.397E-04 0.862E-04
0.190E-02 0.370E-01 -.127E+01 0.159E-01 -.397E-01 0.132E+01 -.636E-02 0.242E-02 -.164E-01 -.162E-04 0.915E-05 -.688E-04
-.115E-01 0.136E+00 0.292E+01 0.161E-01 -.119E+00 -.299E+01 -.810E-03 -.979E-02 0.133E-01 -.310E-05 -.397E-04 0.862E-04
0.190E-02 -.370E-01 -.127E+01 0.159E-01 0.397E-01 0.132E+01 -.636E-02 -.242E-02 -.164E-01 -.162E-04 -.915E-05 -.688E-04
0.323E+02 0.139E-12 0.257E+01 -.319E+02 0.546E-13 -.254E+01 -.421E+00 0.000E+00 0.148E+00 -.320E-04 -.108E-12 -.219E-03
-.316E+02 0.308E-12 0.133E+02 0.312E+02 0.225E-14 -.133E+02 0.380E+00 0.000E+00 -.659E-01 0.611E-04 0.110E-12 -.121E-03
-.316E+02 0.134E-11 -.135E+02 0.311E+02 0.182E-13 0.134E+02 0.386E+00 0.000E+00 0.723E-01 0.707E-04 0.893E-13 0.121E-03
0.315E+02 0.126E-11 -.111E+02 -.312E+02 -.324E-13 0.110E+02 -.372E+00 0.000E+00 0.985E-01 -.453E-04 -.123E-12 0.206E-03
-----------------------------------------------------------------------------------------------
-.619E-03 0.863E-11 -.391E-01 -.178E-13 0.127E-13 0.355E-13 0.149E-02 -.434E-18 0.356E-01 -.558E-05 0.172E-12 0.390E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.013182 -0.037433 -0.020261
2.07020 4.67217 2.03869 -0.025161 0.033704 -0.024574
5.65357 0.34851 1.49040 -0.004262 -0.013123 -0.001675
5.09654 9.69285 5.01949 0.023920 0.040044 0.015438
5.65357 4.67217 1.49040 -0.004262 0.013123 -0.001675
5.09654 5.36919 5.01949 0.023920 -0.040044 0.015438
1.51317 9.69285 5.56779 0.013182 0.037433 -0.020261
2.07020 0.34851 2.03869 -0.025161 -0.033704 -0.024574
7.11856 2.51034 3.98833 -0.002097 -0.000000 -0.079844
3.63155 7.53102 0.45924 -0.011806 -0.000000 -0.017866
0.04818 7.53102 3.06986 -0.009488 -0.000000 0.016378
3.53519 2.51034 6.59895 0.018403 -0.000000 0.000273
0.00000 0.00000 3.52909 0.003665 -0.007865 -0.052091
3.58337 0.00000 0.00000 0.011367 -0.000178 0.039462
0.00000 5.02068 3.52909 0.003665 0.007865 -0.052091
3.58337 5.02068 0.00000 0.011367 0.000178 0.039462
0.35256 2.51034 0.02054 -0.016927 -0.000000 0.176552
3.23081 7.53102 3.60964 -0.016937 -0.000000 -0.024698
6.81418 7.53102 6.97764 -0.021031 -0.000000 0.022684
3.93593 2.51034 3.44855 0.014463 -0.000000 -0.006078
-----------------------------------------------------------------------------------
total drift: 0.000868 0.000000 -0.003450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7734103870 eV
energy without entropy= -127.7734103870 energy(sigma->0) = -127.77341039
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.60678116 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.46559895 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.15594617 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.54221111 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.79841410 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88842465 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92316413 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91482965 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90918273 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91241233 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91149809 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91157093 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91003390 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91093963 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90920238 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91198864 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90983398 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -641.64249613 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.89615321 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.69419504 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07838344 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34902824 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39269361 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39871443 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39914495 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40040579 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40000389 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40030121 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40010119 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40015367 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40000188 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40014826 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39997472 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40017910 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.28724645 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.70447326 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.46832350 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.79086500 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11409617 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.15890676 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.17500415 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18191923 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18313397 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18311504 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18187389 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18133014 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18139677 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18126582 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18170495 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18159564 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18182284 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85745719
---------------------------------------------------
free energy TOTEN = -11.85745719 eV
energy without entropy = -11.85745719
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.44293651
---------------------------------------------------
free energy TOTEN = -13.44293651 eV
energy without entropy = -13.44293651
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.49894676
---------------------------------------------------
free energy TOTEN = -13.49894676 eV
energy without entropy = -13.49894676
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.50619891
---------------------------------------------------
free energy TOTEN = -13.50619891 eV
energy without entropy = -13.50619891
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.50730382
---------------------------------------------------
free energy TOTEN = -13.50730382 eV
energy without entropy = -13.50730382
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.50746100
---------------------------------------------------
free energy TOTEN = -13.50746100 eV
energy without entropy = -13.50746100
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.50749005
---------------------------------------------------
free energy TOTEN = -13.50749005 eV
energy without entropy = -13.50749005
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.50749627
---------------------------------------------------
free energy TOTEN = -13.50749627 eV
energy without entropy = -13.50749627
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.50749799
---------------------------------------------------
free energy TOTEN = -13.50749799 eV
energy without entropy = -13.50749799
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.50749844
---------------------------------------------------
free energy TOTEN = -13.50749844 eV
energy without entropy = -13.50749844
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 27.015 -0.127 -0.010
dielectric tensor component 1 : 10.624 -0.045 -0.004
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81380109
---------------------------------------------------
free energy TOTEN = -11.81380109 eV
energy without entropy = -11.81380109
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.11656833
---------------------------------------------------
free energy TOTEN = -13.11656833 eV
energy without entropy = -13.11656833
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.16306550
---------------------------------------------------
free energy TOTEN = -13.16306550 eV
energy without entropy = -13.16306550
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.16965409
---------------------------------------------------
free energy TOTEN = -13.16965409 eV
energy without entropy = -13.16965409
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.17056909
---------------------------------------------------
free energy TOTEN = -13.17056909 eV
energy without entropy = -13.17056909
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.17072717
---------------------------------------------------
free energy TOTEN = -13.17072717 eV
energy without entropy = -13.17072717
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.17075889
---------------------------------------------------
free energy TOTEN = -13.17075889 eV
energy without entropy = -13.17075889
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.17076617
---------------------------------------------------
free energy TOTEN = -13.17076617 eV
energy without entropy = -13.17076617
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.17076821
---------------------------------------------------
free energy TOTEN = -13.17076821 eV
energy without entropy = -13.17076821
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.17076882
---------------------------------------------------
free energy TOTEN = -13.17076882 eV
energy without entropy = -13.17076882
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.17076901
---------------------------------------------------
free energy TOTEN = -13.17076901 eV
energy without entropy = -13.17076901
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.17076907
---------------------------------------------------
free energy TOTEN = -13.17076907 eV
energy without entropy = -13.17076907
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.17076909
---------------------------------------------------
free energy TOTEN = -13.17076909 eV
energy without entropy = -13.17076909
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.17076910
---------------------------------------------------
free energy TOTEN = -13.17076910 eV
energy without entropy = -13.17076910
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.127 26.342 -0.114
dielectric tensor component 2 : -0.045 10.384 -0.041
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50587504
---------------------------------------------------
free energy TOTEN = -11.50587504 eV
energy without entropy = -11.50587504
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.02067806
---------------------------------------------------
free energy TOTEN = -13.02067806 eV
energy without entropy = -13.02067806
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.07281144
---------------------------------------------------
free energy TOTEN = -13.07281144 eV
energy without entropy = -13.07281144
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.07940636
---------------------------------------------------
free energy TOTEN = -13.07940636 eV
energy without entropy = -13.07940636
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.08040035
---------------------------------------------------
free energy TOTEN = -13.08040035 eV
energy without entropy = -13.08040035
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.08054999
---------------------------------------------------
free energy TOTEN = -13.08054999 eV
energy without entropy = -13.08054999
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.08057758
---------------------------------------------------
free energy TOTEN = -13.08057758 eV
energy without entropy = -13.08057758
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.08058422
---------------------------------------------------
free energy TOTEN = -13.08058422 eV
energy without entropy = -13.08058422
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.08058587
---------------------------------------------------
free energy TOTEN = -13.08058587 eV
energy without entropy = -13.08058587
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.08058634
---------------------------------------------------
free energy TOTEN = -13.08058634 eV
energy without entropy = -13.08058634
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.010 -0.114 26.161
dielectric tensor component 3 : -0.004 -0.041 10.320
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
10.624165 0.000000 -0.003687
0.000000 10.384250 0.000000
-0.003693 0.000000 10.319979
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85745719
---------------------------------------------------
free energy TOTEN = -11.85745719 eV
energy without entropy = -11.85745719
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60283E+00 rms(broyden)= 0.60253E+00
rms(prec ) = 0.79020E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.44293651
---------------------------------------------------
free energy TOTEN = -13.44293651 eV
energy without entropy = -13.44293651
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30158E+00 rms(broyden)= 0.30155E+00
rms(prec ) = 0.37830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7806
1.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34609122
-V(xc)+E(xc) XCENC = 0.24874303
PAW double counting = 1.41147530 -1.41199169
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.47874573
---------------------------------------------------
free energy TOTEN = -12.57661031 eV
energy without entropy = -12.57661031
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10341E+00 rms(broyden)= 0.10334E+00
rms(prec ) = 0.12182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0130
1.5982 2.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07845113
-V(xc)+E(xc) XCENC = 0.92011191
PAW double counting = 4.64525711 -4.64298373
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.07224459
---------------------------------------------------
free energy TOTEN = -12.22831043 eV
energy without entropy = -12.22831043
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22896E-01 rms(broyden)= 0.22851E-01
rms(prec ) = 0.27394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
1.0025 1.7290 2.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23817047
-V(xc)+E(xc) XCENC = 1.29063661
PAW double counting = 5.73932100 -5.73362647
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17771823
---------------------------------------------------
free energy TOTEN = -12.11955756 eV
energy without entropy = -12.11955756
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13002E-01 rms(broyden)= 0.12956E-01
rms(prec ) = 0.14843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
2.6976 0.9913 1.8198 1.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27283308
-V(xc)+E(xc) XCENC = 1.33988012
PAW double counting = 5.58290544 -5.57724159
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17928961
---------------------------------------------------
free energy TOTEN = -12.10657872 eV
energy without entropy = -12.10657872
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59367E-02 rms(broyden)= 0.59123E-02
rms(prec ) = 0.62050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7426
2.6292 2.5153 1.4942 1.2075 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30195072
-V(xc)+E(xc) XCENC = 1.39821286
PAW double counting = 5.47763232 -5.47182338
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19131341
---------------------------------------------------
free energy TOTEN = -12.08924233 eV
energy without entropy = -12.08924233
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13530E-02 rms(broyden)= 0.13267E-02
rms(prec ) = 0.15144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7288
2.9790 2.3725 1.5804 1.5804 1.0267 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30487050
-V(xc)+E(xc) XCENC = 1.40409336
PAW double counting = 5.35518511 -5.34951365
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19353685
---------------------------------------------------
free energy TOTEN = -12.08864253 eV
energy without entropy = -12.08864253
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53524E-03 rms(broyden)= 0.52299E-03
rms(prec ) = 0.58659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7321
3.2437 2.6383 1.7831 1.3213 1.3213 0.9643 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30732598
-V(xc)+E(xc) XCENC = 1.40867222
PAW double counting = 5.34351509 -5.33786076
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19340750
---------------------------------------------------
free energy TOTEN = -12.08640694 eV
energy without entropy = -12.08640694
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54998E-03 rms(broyden)= 0.54727E-03
rms(prec ) = 0.58032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
3.1685 2.6358 2.1462 1.4776 1.4776 1.0245 0.9580 0.7109
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30780455
-V(xc)+E(xc) XCENC = 1.40921110
PAW double counting = 5.33217842 -5.32654492
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19314808
---------------------------------------------------
free energy TOTEN = -12.08610804 eV
energy without entropy = -12.08610804
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16886E-03 rms(broyden)= 0.16677E-03
rms(prec ) = 0.17941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7591
3.6789 2.7394 2.4646 1.7191 1.3857 1.2634 0.9998 0.8741 0.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30758456
-V(xc)+E(xc) XCENC = 1.40904265
PAW double counting = 5.34063936 -5.33500102
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19555921
---------------------------------------------------
free energy TOTEN = -12.08846277 eV
energy without entropy = -12.08846277
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10300E-03 rms(broyden)= 0.10239E-03
rms(prec ) = 0.10455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6854
3.3721 2.7749 2.6128 1.6477 1.5858 1.3152 1.0388 0.9147 0.9147 0.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30753698
-V(xc)+E(xc) XCENC = 1.40916326
PAW double counting = 5.34305879 -5.33742023
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19496434
---------------------------------------------------
free energy TOTEN = -12.08769950 eV
energy without entropy = -12.08769950
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34653E-04 rms(broyden)= 0.34311E-04
rms(prec ) = 0.37339E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6655
3.5436 2.8453 2.5435 1.8543 1.6592 1.3461 1.1796 0.9635 0.9635 0.7678
0.6538
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30750261
-V(xc)+E(xc) XCENC = 1.40905644
PAW double counting = 5.34505828 -5.33941878
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19162036
---------------------------------------------------
free energy TOTEN = -12.08442703 eV
energy without entropy = -12.08442703
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25724E-04 rms(broyden)= 0.25645E-04
rms(prec ) = 0.26344E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6716
4.0103 2.9109 2.6175 2.0760 1.6511 1.3264 1.2051 1.0313 1.0313 0.8635
0.7316 0.6046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30748629
-V(xc)+E(xc) XCENC = 1.40905877
PAW double counting = 5.34536943 -5.33973034
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19376146
---------------------------------------------------
free energy TOTEN = -12.08654990 eV
energy without entropy = -12.08654990
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.84618E-05 rms(broyden)= 0.84068E-05
rms(prec ) = 0.89242E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
3.7306 2.9562 2.6357 2.2191 1.7913 1.4188 1.3512 1.1815 0.9835 0.9331
0.8022 0.6875 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30748339
-V(xc)+E(xc) XCENC = 1.40906665
PAW double counting = 5.34599026 -5.34035129
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19475251
---------------------------------------------------
free energy TOTEN = -12.08753027 eV
energy without entropy = -12.08753027
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44327E-05 rms(broyden)= 0.44211E-05
rms(prec ) = 0.47247E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6083
3.6723 3.0183 2.6969 2.3662 1.8678 1.5499 1.3824 1.2185 1.0143 0.9795
0.9003 0.7443 0.6474 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30748054
-V(xc)+E(xc) XCENC = 1.40905909
PAW double counting = 5.34592084 -5.34028191
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19513123
---------------------------------------------------
free energy TOTEN = -12.08791375 eV
energy without entropy = -12.08791375
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39890E-05 rms(broyden)= 0.39853E-05
rms(prec ) = 0.41789E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
3.7679 2.9954 2.6993 2.4565 1.8985 1.5994 1.3998 1.2650 1.0424 0.9137
0.9137 0.7044 0.6394 0.6394 0.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747929
-V(xc)+E(xc) XCENC = 1.40905817
PAW double counting = 5.34595273 -5.34031386
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19340762
---------------------------------------------------
free energy TOTEN = -12.08618987 eV
energy without entropy = -12.08618987
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18816E-05 rms(broyden)= 0.18791E-05
rms(prec ) = 0.19904E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5705
4.0586 3.0640 2.7379 2.3253 2.3253 1.6971 1.3745 1.3745 1.0720 1.0072
0.8996 0.8996 0.7852 0.6765 0.5092 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747920
-V(xc)+E(xc) XCENC = 1.40905908
PAW double counting = 5.34596117 -5.34032233
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19323544
---------------------------------------------------
free energy TOTEN = -12.08601672 eV
energy without entropy = -12.08601672
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31967E-05 rms(broyden)= 0.31955E-05
rms(prec ) = 0.32408E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
4.0454 3.0762 2.7319 2.3861 2.3861 1.6887 1.3818 1.3818 1.0316 1.0316
0.9397 0.9397 0.7756 0.6836 0.5686 0.4487 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747870
-V(xc)+E(xc) XCENC = 1.40905975
PAW double counting = 5.34598857 -5.34034976
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19403082
---------------------------------------------------
free energy TOTEN = -12.08681097 eV
energy without entropy = -12.08681097
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12325E-05 rms(broyden)= 0.12309E-05
rms(prec ) = 0.12516E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
3.9787 3.0915 2.7717 2.3823 2.3823 1.7217 1.4199 1.4199 1.0516 1.0516
0.9330 0.9330 0.7990 0.6929 0.5921 0.5921 0.4232 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747868
-V(xc)+E(xc) XCENC = 1.40905975
PAW double counting = 5.34598170 -5.34034288
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19472634
---------------------------------------------------
free energy TOTEN = -12.08750645 eV
energy without entropy = -12.08750645
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26981E-05 rms(broyden)= 0.26976E-05
rms(prec ) = 0.27295E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
4.0070 3.1178 2.7544 2.4566 2.4566 1.7100 1.4222 1.4222 1.0657 1.0657
0.9188 0.9188 0.7936 0.7050 0.5768 0.4041 0.4092 0.4092 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747869
-V(xc)+E(xc) XCENC = 1.40905956
PAW double counting = 5.34596925 -5.34033043
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19372330
---------------------------------------------------
free energy TOTEN = -12.08650361 eV
energy without entropy = -12.08650361
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14827E-05 rms(broyden)= 0.14819E-05
rms(prec ) = 0.14989E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
4.0211 3.1712 2.8559 2.5001 2.3067 1.7464 1.4303 1.4303 1.0481 1.0481
0.8803 0.8803 0.8125 0.6953 0.6473 0.6473 0.5283 0.4542 0.1576 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747865
-V(xc)+E(xc) XCENC = 1.40905957
PAW double counting = 5.34596745 -5.34032864
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19333588
---------------------------------------------------
free energy TOTEN = -12.08611615 eV
energy without entropy = -12.08611615
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25529E-05 rms(broyden)= 0.25524E-05
rms(prec ) = 0.25766E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
4.0153 3.1480 2.8581 2.5619 2.3028 1.7527 1.4473 1.4473 1.0640 1.0640
0.9026 0.9026 0.8063 0.6918 0.6353 0.6353 0.4919 0.4445 0.4445 0.1307
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747868
-V(xc)+E(xc) XCENC = 1.40905959
PAW double counting = 5.34596451 -5.34032571
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19353709
---------------------------------------------------
free energy TOTEN = -12.08631738 eV
energy without entropy = -12.08631738
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17515E-05 rms(broyden)= 0.17508E-05
rms(prec ) = 0.17636E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
4.0447 3.1609 2.8777 2.5599 2.2621 1.7690 1.4534 1.4534 1.0915 1.0333
0.8490 0.8490 0.8294 0.7046 0.6408 0.6408 0.5132 0.5132 0.4897 0.3423
0.1219 0.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747870
-V(xc)+E(xc) XCENC = 1.40905958
PAW double counting = 5.34596090 -5.34032209
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19396912
---------------------------------------------------
free energy TOTEN = -12.08674942 eV
energy without entropy = -12.08674942
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24020E-05 rms(broyden)= 0.24016E-05
rms(prec ) = 0.24182E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
4.0762 3.1290 2.8476 2.6192 2.2192 1.7715 1.4554 1.4554 1.0842 1.0397
0.9677 0.9677 0.8352 0.7345 0.7345 0.6934 0.6018 0.6018 0.4886 0.1139
0.3216 0.1948 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747872
-V(xc)+E(xc) XCENC = 1.40905964
PAW double counting = 5.34595962 -5.34032082
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19356068
---------------------------------------------------
free energy TOTEN = -12.08634096 eV
energy without entropy = -12.08634096
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19125E-05 rms(broyden)= 0.19116E-05
rms(prec ) = 0.19238E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
4.0484 3.1504 2.8938 2.5931 2.2689 1.7680 1.4497 1.4497 1.1178 1.1178
1.0575 1.0575 0.8389 0.7526 0.7526 0.6947 0.5676 0.5676 0.5008 0.1092
0.1633 0.2887 0.2754 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747878
-V(xc)+E(xc) XCENC = 1.40905967
PAW double counting = 5.34595713 -5.34031834
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19444948
---------------------------------------------------
free energy TOTEN = -12.08722979 eV
energy without entropy = -12.08722979
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23395E-05 rms(broyden)= 0.23389E-05
rms(prec ) = 0.23639E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
4.0341 3.1747 2.9230 2.5947 2.2909 1.7847 1.4826 1.4826 1.1138 1.1138
1.0683 1.0683 0.8379 0.7451 0.7451 0.6929 0.6023 0.6023 0.5019 0.3435
0.2207 0.2207 0.1032 0.1416 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747882
-V(xc)+E(xc) XCENC = 1.40905969
PAW double counting = 5.34595451 -5.34031572
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19358344
---------------------------------------------------
free energy TOTEN = -12.08636378 eV
energy without entropy = -12.08636378
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20612E-05 rms(broyden)= 0.20606E-05
rms(prec ) = 0.20720E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
3.9880 3.2106 2.9926 2.5779 2.3550 1.7945 1.5016 1.5016 1.0590 1.0590
1.0803 1.0803 0.8239 0.7939 0.7939 0.6908 0.5998 0.5998 0.5150 0.2310
0.2310 0.0949 0.1275 0.2778 0.2778 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747885
-V(xc)+E(xc) XCENC = 1.40905970
PAW double counting = 5.34595264 -5.34031385
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19355642
---------------------------------------------------
free energy TOTEN = -12.08633678 eV
energy without entropy = -12.08633678
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22696E-05 rms(broyden)= 0.22691E-05
rms(prec ) = 0.22794E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
3.9848 3.1861 2.9645 2.5630 2.3618 1.7442 1.4539 1.4539 1.1056 1.1056
1.0595 1.0595 0.8320 0.8016 0.8016 0.6906 0.5959 0.5959 0.5102 0.3049
0.3049 0.3412 0.0868 0.1203 0.2130 0.2130 0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747888
-V(xc)+E(xc) XCENC = 1.40905971
PAW double counting = 5.34595112 -5.34031233
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19405310
---------------------------------------------------
free energy TOTEN = -12.08683348 eV
energy without entropy = -12.08683348
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.230 -0.123 -0.009
dielectric tensor component 1 : 9.988 -0.044 -0.003
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.09449 0.00000 0.01221 ( 0.00166 0.00000 -0.00128)
0.00000 -0.02486 0.00000 ( 0.00000 -0.00007 0.00000)
0.01222 0.00000 0.13813 ( -0.00128 0.00000 -0.00066)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00298 0.00000 0.00039
0.00000 -0.00078 0.00000
0.00039 0.00000 0.00436
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.39029 0.04134 -2.11478 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 -4.41603 0.05948 2.15452 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -4.40832 -0.03732 -2.14479 ( 0.82150 6.00000)
5.09654 9.69285 5.01949 -4.39683 -0.05465 2.12073 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 -4.40832 0.03732 -2.14479 ( 0.82150 6.00000)
5.09654 5.36919 5.01949 -4.39683 0.05465 2.12073 ( 0.82156 6.00000)
1.51317 9.69285 5.56779 -4.39029 -0.04134 -2.11478 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -4.41603 -0.05948 2.15452 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -1.95698 0.00000 -0.21090 ( 0.82243 6.00000)
3.63155 7.53102 0.45924 -1.96220 0.00000 0.20136 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -1.96366 0.00000 -0.20265 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -1.97329 0.00000 0.19412 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 8.04968 -0.03149 0.66248 ( -0.29215 12.00000)
3.58337 0.00000 0.00000 8.03450 -0.03709 -0.67260 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 8.04968 0.03149 0.66248 ( -0.29215 12.00000)
3.58337 5.02068 0.00000 8.03450 0.03709 -0.67260 ( -0.29206 12.00000)
0.35256 2.51034 0.02054 2.68557 0.00000 -0.20049 ( 1.67395 10.00000)
3.23081 7.53102 3.60964 2.69523 0.00000 0.20527 ( 1.67355 10.00000)
6.81418 7.53102 6.97764 2.69221 0.00000 -0.20548 ( 1.67357 10.00000)
3.93593 2.51034 3.44855 2.68714 0.00000 0.20815 ( 1.67364 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.15057 -0.00000 0.00050
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81380108
---------------------------------------------------
free energy TOTEN = -11.81380108 eV
energy without entropy = -11.81380108
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60218E+00 rms(broyden)= 0.60163E+00
rms(prec ) = 0.79407E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.11656794
---------------------------------------------------
free energy TOTEN = -13.11656794 eV
energy without entropy = -13.11656794
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30155E+00 rms(broyden)= 0.30146E+00
rms(prec ) = 0.37808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7602
1.7602
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35081653
-V(xc)+E(xc) XCENC = 0.24825830
PAW double counting = 1.39526010 -1.39587815
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.11755589
---------------------------------------------------
free energy TOTEN = -12.22073217 eV
energy without entropy = -12.22073217
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10510E+00 rms(broyden)= 0.10499E+00
rms(prec ) = 0.12361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
1.5264 2.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06556251
-V(xc)+E(xc) XCENC = 0.89927128
PAW double counting = 4.65213085 -4.64998548
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.71852037
---------------------------------------------------
free energy TOTEN = -11.88266624 eV
energy without entropy = -11.88266624
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28424E-01 rms(broyden)= 0.28350E-01
rms(prec ) = 0.33473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
1.1239 1.7317 2.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22031160
-V(xc)+E(xc) XCENC = 1.23572065
PAW double counting = 5.74679289 -5.74162006
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.80773066
---------------------------------------------------
free energy TOTEN = -11.78714878 eV
energy without entropy = -11.78714878
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14257E-01 rms(broyden)= 0.14195E-01
rms(prec ) = 0.16067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7524
2.6698 1.0987 1.3516 1.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26925510
-V(xc)+E(xc) XCENC = 1.32171385
PAW double counting = 5.62818030 -5.62269296
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81776382
---------------------------------------------------
free energy TOTEN = -11.75981774 eV
energy without entropy = -11.75981774
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60365E-02 rms(broyden)= 0.60052E-02
rms(prec ) = 0.63660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
2.6077 2.5397 1.5159 1.1398 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29816229
-V(xc)+E(xc) XCENC = 1.38267502
PAW double counting = 5.46510869 -5.45944365
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550633
---------------------------------------------------
free energy TOTEN = -11.74532857 eV
energy without entropy = -11.74532857
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14817E-02 rms(broyden)= 0.14454E-02
rms(prec ) = 0.16827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
3.0161 2.3706 1.6403 1.4483 1.0595 0.8077
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30295059
-V(xc)+E(xc) XCENC = 1.38960694
PAW double counting = 5.33705074 -5.33150660
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83358378
---------------------------------------------------
free energy TOTEN = -11.74138329 eV
energy without entropy = -11.74138329
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54698E-03 rms(broyden)= 0.52831E-03
rms(prec ) = 0.59806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
3.1529 2.5291 1.7701 1.2564 1.2564 0.8491 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541331
-V(xc)+E(xc) XCENC = 1.39446446
PAW double counting = 5.32107455 -5.31554194
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83564668
---------------------------------------------------
free energy TOTEN = -11.74106291 eV
energy without entropy = -11.74106291
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56704E-03 rms(broyden)= 0.56396E-03
rms(prec ) = 0.59187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
3.1288 2.4366 2.4366 1.4819 1.4819 1.0275 1.0275 0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30573370
-V(xc)+E(xc) XCENC = 1.39488900
PAW double counting = 5.31545657 -5.30993388
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83511076
---------------------------------------------------
free energy TOTEN = -11.74043278 eV
energy without entropy = -11.74043278
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11503E-03 rms(broyden)= 0.11273E-03
rms(prec ) = 0.12858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
3.3456 2.6662 2.4433 1.6095 1.4364 1.0787 0.9853 0.9161 0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30556895
-V(xc)+E(xc) XCENC = 1.39483993
PAW double counting = 5.32704691 -5.32152285
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83541182
---------------------------------------------------
free energy TOTEN = -11.74061678 eV
energy without entropy = -11.74061678
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57741E-04 rms(broyden)= 0.56891E-04
rms(prec ) = 0.59640E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
3.2016 2.6431 2.6431 1.6455 1.3818 1.3818 0.9838 0.9540 0.9540 0.6628
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30548160
-V(xc)+E(xc) XCENC = 1.39486214
PAW double counting = 5.32742732 -5.32190372
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83548928
---------------------------------------------------
free energy TOTEN = -11.74058514 eV
energy without entropy = -11.74058514
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37222E-04 rms(broyden)= 0.37005E-04
rms(prec ) = 0.39433E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6150
3.3932 2.7918 2.4921 1.7975 1.5200 1.4001 1.1113 0.9682 0.9682 0.7056
0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544053
-V(xc)+E(xc) XCENC = 1.39479232
PAW double counting = 5.32902006 -5.32349538
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83549953
---------------------------------------------------
free energy TOTEN = -11.74062306 eV
energy without entropy = -11.74062306
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.89128E-05 rms(broyden)= 0.87392E-05
rms(prec ) = 0.97564E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6124
3.5304 2.6750 2.6750 2.1569 1.5494 1.3625 1.0306 1.0306 1.0869 0.9632
0.6884 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544290
-V(xc)+E(xc) XCENC = 1.39480458
PAW double counting = 5.32880081 -5.32327650
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550665
---------------------------------------------------
free energy TOTEN = -11.74062066 eV
energy without entropy = -11.74062066
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13665E-04 rms(broyden)= 0.13640E-04
rms(prec ) = 0.14270E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6238
3.5542 2.9476 2.6312 2.3943 1.7417 1.3957 1.3448 1.0751 0.9895 0.9895
0.8508 0.6669 0.5287
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544192
-V(xc)+E(xc) XCENC = 1.39480805
PAW double counting = 5.32894053 -5.32341634
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83551341
---------------------------------------------------
free energy TOTEN = -11.74062310 eV
energy without entropy = -11.74062310
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34588E-05 rms(broyden)= 0.34091E-05
rms(prec ) = 0.35287E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
3.7480 2.9949 2.5206 2.4774 1.7790 1.4467 1.3354 1.0630 1.0125 1.0125
0.8697 0.6795 0.6214 0.5063
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544140
-V(xc)+E(xc) XCENC = 1.39480176
PAW double counting = 5.32886545 -5.32334155
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83549861
---------------------------------------------------
free energy TOTEN = -11.74061434 eV
energy without entropy = -11.74061434
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62410E-05 rms(broyden)= 0.62364E-05
rms(prec ) = 0.64550E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5314
3.6659 3.0047 2.5284 2.5284 1.8630 1.5228 1.3511 1.1422 0.9630 0.9630
0.9019 0.8053 0.7186 0.6203 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544138
-V(xc)+E(xc) XCENC = 1.39480239
PAW double counting = 5.32885857 -5.32333472
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550599
---------------------------------------------------
free energy TOTEN = -11.74062112 eV
energy without entropy = -11.74062112
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21915E-05 rms(broyden)= 0.21830E-05
rms(prec ) = 0.23496E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
3.6857 3.0052 2.6006 2.4546 1.9036 1.5946 1.3648 1.1997 1.0078 1.0078
0.8559 0.8024 0.8024 0.6584 0.5032 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544153
-V(xc)+E(xc) XCENC = 1.39480240
PAW double counting = 5.32881775 -5.32329391
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550347
---------------------------------------------------
free energy TOTEN = -11.74061877 eV
energy without entropy = -11.74061877
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40860E-05 rms(broyden)= 0.40845E-05
rms(prec ) = 0.42233E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
3.9089 3.0484 2.5495 2.5495 2.2005 1.6617 1.3377 1.2916 0.9923 0.9923
0.9928 0.8613 0.6910 0.6044 0.6044 0.5576 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544159
-V(xc)+E(xc) XCENC = 1.39480257
PAW double counting = 5.32880956 -5.32328575
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550363
---------------------------------------------------
free energy TOTEN = -11.74061884 eV
energy without entropy = -11.74061884
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12863E-05 rms(broyden)= 0.12841E-05
rms(prec ) = 0.13225E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
3.8463 3.0804 2.7552 2.3676 2.3676 1.7128 1.3613 1.3613 1.0102 1.0102
0.8827 0.8827 0.7797 0.6489 0.5951 0.5951 0.4422 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544188
-V(xc)+E(xc) XCENC = 1.39480328
PAW double counting = 5.32879120 -5.32326741
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550180
---------------------------------------------------
free energy TOTEN = -11.74061662 eV
energy without entropy = -11.74061662
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29640E-05 rms(broyden)= 0.29627E-05
rms(prec ) = 0.30302E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
3.9240 3.0861 2.7716 2.3982 2.3982 1.7547 1.3784 1.3784 0.9872 0.9872
0.9677 0.9677 0.6795 0.6795 0.6967 0.6180 0.4324 0.3190 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544198
-V(xc)+E(xc) XCENC = 1.39480315
PAW double counting = 5.32878255 -5.32325875
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550103
---------------------------------------------------
free energy TOTEN = -11.74061608 eV
energy without entropy = -11.74061608
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12846E-05 rms(broyden)= 0.12818E-05
rms(prec ) = 0.12944E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
4.0419 3.0913 2.7386 2.3858 2.3858 1.7904 1.3930 1.3930 1.0120 1.0120
0.9862 0.9862 0.6829 0.6829 0.6974 0.6158 0.4185 0.4185 0.1492 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544199
-V(xc)+E(xc) XCENC = 1.39480324
PAW double counting = 5.32877415 -5.32325037
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550259
---------------------------------------------------
free energy TOTEN = -11.74061756 eV
energy without entropy = -11.74061756
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24817E-05 rms(broyden)= 0.24809E-05
rms(prec ) = 0.25291E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
4.0470 3.0901 2.7102 2.3671 2.3671 1.8210 1.3994 1.3994 1.0347 1.0347
0.9792 0.9792 0.7013 0.7013 0.6947 0.6109 0.4200 0.4200 0.1135 0.1910
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544206
-V(xc)+E(xc) XCENC = 1.39480337
PAW double counting = 5.32877226 -5.32324847
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550202
---------------------------------------------------
free energy TOTEN = -11.74061691 eV
energy without entropy = -11.74061691
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13701E-05 rms(broyden)= 0.13688E-05
rms(prec ) = 0.13799E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
4.1103 3.0942 2.7238 2.3582 2.3026 1.8900 1.4238 1.4238 1.0544 1.0544
0.9805 0.9805 0.7192 0.7192 0.7035 0.6239 0.4321 0.4321 0.0830 0.2666
0.1985 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544203
-V(xc)+E(xc) XCENC = 1.39480335
PAW double counting = 5.32877126 -5.32324747
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550444
---------------------------------------------------
free energy TOTEN = -11.74061934 eV
energy without entropy = -11.74061934
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24053E-05 rms(broyden)= 0.24043E-05
rms(prec ) = 0.24394E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
4.1248 3.0881 2.7209 2.3769 2.1617 2.0079 1.4316 1.4316 1.0691 1.0691
0.9805 0.9805 0.7286 0.7286 0.7032 0.6226 0.4527 0.4527 0.2980 0.0582
0.1521 0.1521 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544210
-V(xc)+E(xc) XCENC = 1.39480342
PAW double counting = 5.32876852 -5.32324473
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550818
---------------------------------------------------
free energy TOTEN = -11.74062309 eV
energy without entropy = -11.74062309
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14608E-05 rms(broyden)= 0.14588E-05
rms(prec ) = 0.14707E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
4.1048 3.0783 2.7141 2.3609 2.0928 2.0790 1.4310 1.4310 1.0621 1.0621
0.9826 0.9826 0.7272 0.7272 0.7025 0.6180 0.4699 0.4699 0.2724 0.2136
0.2136 0.1539 0.0378 0.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544210
-V(xc)+E(xc) XCENC = 1.39480342
PAW double counting = 5.32876838 -5.32324460
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550357
---------------------------------------------------
free energy TOTEN = -11.74061846 eV
energy without entropy = -11.74061846
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23593E-05 rms(broyden)= 0.23585E-05
rms(prec ) = 0.23905E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
4.1179 3.0828 2.7186 2.3812 2.1523 2.0070 1.4278 1.4278 1.0618 1.0618
0.9812 0.9812 0.7159 0.7159 0.7019 0.6174 0.4677 0.4677 0.2853 0.2232
0.2232 0.1581 0.0607 0.0607 0.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544210
-V(xc)+E(xc) XCENC = 1.39480343
PAW double counting = 5.32876843 -5.32324463
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83549885
---------------------------------------------------
free energy TOTEN = -11.74061372 eV
energy without entropy = -11.74061372
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16172E-05 rms(broyden)= 0.16155E-05
rms(prec ) = 0.16267E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
4.1220 3.0850 2.7229 2.3798 2.1730 1.9900 1.4279 1.4279 1.0613 1.0613
0.9811 0.9811 0.7119 0.7119 0.7028 0.6191 0.4620 0.4620 0.2844 0.2288
0.2288 0.1560 0.0569 0.0569 0.0572 0.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544210
-V(xc)+E(xc) XCENC = 1.39480343
PAW double counting = 5.32876802 -5.32324424
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550581
---------------------------------------------------
free energy TOTEN = -11.74062069 eV
energy without entropy = -11.74062069
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23604E-05 rms(broyden)= 0.23595E-05
rms(prec ) = 0.23887E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
4.1217 3.0860 2.7281 2.3064 2.3064 1.9447 1.4250 1.4250 1.0503 1.0503
0.9853 0.9853 0.7051 0.7051 0.7062 0.6237 0.4697 0.4697 0.0832 0.3098
0.2245 0.2245 0.0841 0.0841 0.0249 0.0470 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544211
-V(xc)+E(xc) XCENC = 1.39480345
PAW double counting = 5.32876721 -5.32324342
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550467
---------------------------------------------------
free energy TOTEN = -11.74061955 eV
energy without entropy = -11.74061955
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16712E-05 rms(broyden)= 0.16707E-05
rms(prec ) = 0.16823E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
4.1207 3.0869 2.7305 2.3067 2.3067 1.9413 1.4255 1.4255 1.0490 1.0490
0.9852 0.9852 0.6996 0.6996 0.7060 0.6230 0.4732 0.4732 0.3112 0.0737
0.2210 0.2210 0.1678 0.0806 0.0806 0.0228 0.0228 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544212
-V(xc)+E(xc) XCENC = 1.39480345
PAW double counting = 5.32876710 -5.32324330
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550692
---------------------------------------------------
free energy TOTEN = -11.74062179 eV
energy without entropy = -11.74062179
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24131E-05 rms(broyden)= 0.24123E-05
rms(prec ) = 0.24382E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9909
4.1199 3.0931 2.7404 2.3351 2.3351 1.9110 1.4195 1.4195 1.0337 1.0337
0.9945 0.9945 0.7086 0.7086 0.7144 0.6319 0.4917 0.4917 0.2069 0.3460
0.2237 0.2237 0.0519 0.1974 0.0874 0.0874 0.0293 0.0531 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544212
-V(xc)+E(xc) XCENC = 1.39480345
PAW double counting = 5.32876701 -5.32324322
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550339
---------------------------------------------------
free energy TOTEN = -11.74061826 eV
energy without entropy = -11.74061826
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17275E-05 rms(broyden)= 0.17264E-05
rms(prec ) = 0.17384E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9598
4.0962 3.0931 2.7402 2.3162 2.3162 1.9302 1.4209 1.4209 1.0375 1.0375
0.9945 0.9945 0.7107 0.7107 0.7160 0.6330 0.4941 0.4941 0.2546 0.3494
0.2260 0.2260 0.2034 0.0475 0.0149 0.0289 0.0822 0.0822 0.0615 0.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544212
-V(xc)+E(xc) XCENC = 1.39480344
PAW double counting = 5.32876693 -5.32324315
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550580
---------------------------------------------------
free energy TOTEN = -11.74062069 eV
energy without entropy = -11.74062069
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23756E-05 rms(broyden)= 0.23751E-05
rms(prec ) = 0.23999E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
4.0832 3.1005 2.7580 2.3044 2.3044 1.9320 1.4225 1.4225 1.0398 1.0398
0.9937 0.9937 0.7296 0.7296 0.7180 0.6356 0.4793 0.4793 0.2812 0.3496
0.2386 0.2386 0.2017 0.0411 0.0411 0.0026 0.0288 0.0823 0.0823 0.0589
0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544212
-V(xc)+E(xc) XCENC = 1.39480345
PAW double counting = 5.32876689 -5.32324312
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550287
---------------------------------------------------
free energy TOTEN = -11.74061778 eV
energy without entropy = -11.74061778
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17704E-05 rms(broyden)= 0.17699E-05
rms(prec ) = 0.17816E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
4.0834 3.1005 2.7580 2.3046 2.3046 1.9318 1.4225 1.4225 1.0398 1.0398
0.9936 0.9936 0.7302 0.7302 0.7179 0.6354 0.4799 0.4799 0.2823 0.3495
0.2384 0.2384 0.2017 0.0415 0.0415 0.0009 0.0022 0.0821 0.0821 0.0711
0.0588 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544212
-V(xc)+E(xc) XCENC = 1.39480345
PAW double counting = 5.32876672 -5.32324294
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550239
---------------------------------------------------
free energy TOTEN = -11.74061728 eV
energy without entropy = -11.74061728
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23934E-05 rms(broyden)= 0.23930E-05
rms(prec ) = 0.24160E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8773
4.0870 3.0987 2.7593 2.3231 2.3231 1.9121 1.4211 1.4211 1.0301 1.0301
0.9959 0.9959 0.7325 0.7325 0.7178 0.6355 0.4827 0.4827 0.2627 0.3510
0.2341 0.2341 0.2014 0.0523 0.0438 0.0438 0.0809 0.0809 0.0039 0.0759
0.0570 0.0199 0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544211
-V(xc)+E(xc) XCENC = 1.39480344
PAW double counting = 5.32876735 -5.32324357
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83549927
---------------------------------------------------
free energy TOTEN = -11.74061416 eV
energy without entropy = -11.74061416
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17844E-05 rms(broyden)= 0.17833E-05
rms(prec ) = 0.17942E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8525
4.0864 3.0985 2.7592 2.3232 2.3232 1.9131 1.4214 1.4214 1.0302 1.0302
0.9959 0.9959 0.7328 0.7328 0.7175 0.6352 0.4825 0.4825 0.2598 0.3509
0.2340 0.2340 0.2016 0.0544 0.0520 0.0520 0.0806 0.0806 0.0761 0.0570
0.0039 0.0181 0.0181 0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544212
-V(xc)+E(xc) XCENC = 1.39480347
PAW double counting = 5.32876640 -5.32324262
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550906
---------------------------------------------------
free energy TOTEN = -11.74062393 eV
energy without entropy = -11.74062393
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24253E-05 rms(broyden)= 0.24249E-05
rms(prec ) = 0.24461E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
4.0880 3.0986 2.7595 2.3292 2.3292 1.9066 1.4205 1.4205 1.0289 1.0289
0.9964 0.9964 0.7279 0.7279 0.7186 0.6361 0.4797 0.4797 0.2792 0.3503
0.2356 0.2356 0.2007 0.0610 0.0610 0.0719 0.0719 0.0811 0.0811 0.0783
0.0039 0.0557 0.0331 0.0331 0.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544212
-V(xc)+E(xc) XCENC = 1.39480347
PAW double counting = 5.32876626 -5.32324248
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550423
---------------------------------------------------
free energy TOTEN = -11.74061911 eV
energy without entropy = -11.74061911
----------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18244E-05 rms(broyden)= 0.18236E-05
rms(prec ) = 0.18345E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8103
4.0879 3.0984 2.7589 2.3307 2.3307 1.9049 1.4202 1.4202 1.0283 1.0283
0.9963 0.9963 0.7271 0.7271 0.7182 0.6358 0.4803 0.4803 0.2834 0.3496
0.2356 0.2356 0.2005 0.0630 0.0630 0.0798 0.0798 0.0807 0.0807 0.0781
0.0560 0.0039 0.0330 0.0330 0.0163 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544212
-V(xc)+E(xc) XCENC = 1.39480346
PAW double counting = 5.32876636 -5.32324257
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550506
---------------------------------------------------
free energy TOTEN = -11.74061993 eV
energy without entropy = -11.74061993
----------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24167E-05 rms(broyden)= 0.24159E-05
rms(prec ) = 0.24362E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7979
4.0621 3.1071 2.7687 2.2661 2.2661 1.9504 1.4216 1.4216 1.0423 1.0423
0.9955 0.9955 0.7407 0.7407 0.7229 0.6388 0.3857 0.4727 0.4727 0.3452
0.1639 0.1639 0.2260 0.2260 0.2070 0.0687 0.0687 0.0641 0.0641 0.0820
0.0820 0.0860 0.0039 0.0515 0.0287 0.0379 0.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544213
-V(xc)+E(xc) XCENC = 1.39480347
PAW double counting = 5.32876562 -5.32324184
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550509
---------------------------------------------------
free energy TOTEN = -11.74061997 eV
energy without entropy = -11.74061997
----------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18379E-05 rms(broyden)= 0.18370E-05
rms(prec ) = 0.18507E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7792
4.0454 3.1093 2.7724 2.3252 2.1371 1.9892 1.4221 1.4221 1.0449 1.0449
0.9973 0.9973 0.7470 0.7470 0.7249 0.6394 0.3968 0.4667 0.4667 0.3550
0.1974 0.1974 0.2237 0.2237 0.2098 0.0690 0.0690 0.0695 0.0695 0.0865
0.0832 0.0832 0.0039 0.0149 0.0500 0.0287 0.0400 0.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544214
-V(xc)+E(xc) XCENC = 1.39480348
PAW double counting = 5.32876545 -5.32324167
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550387
---------------------------------------------------
free energy TOTEN = -11.74061875 eV
energy without entropy = -11.74061875
----------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24090E-05 rms(broyden)= 0.24085E-05
rms(prec ) = 0.24283E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
4.0444 3.1090 2.7727 2.3255 2.1350 1.9896 1.4218 1.4218 1.0442 1.0442
0.9974 0.9974 0.7473 0.7473 0.7241 0.6388 0.3994 0.4689 0.4689 0.3542
0.2004 0.2004 0.2233 0.2233 0.2100 0.0690 0.0690 0.0700 0.0700 0.0863
0.0833 0.0833 0.0034 0.0039 0.0176 0.0499 0.0404 0.0404 0.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544214
-V(xc)+E(xc) XCENC = 1.39480347
PAW double counting = 5.32876562 -5.32324184
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550380
---------------------------------------------------
free energy TOTEN = -11.74061869 eV
energy without entropy = -11.74061869
----------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18613E-05 rms(broyden)= 0.18603E-05
rms(prec ) = 0.18740E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
4.0365 3.1076 2.7715 2.3345 2.0925 2.0200 1.4229 1.4229 1.0444 1.0444
0.9987 0.9987 0.7464 0.7464 0.7256 0.6395 0.4222 0.4636 0.4636 0.3569
0.2239 0.2239 0.2235 0.2235 0.2096 0.0691 0.0691 0.0259 0.0713 0.0713
0.0862 0.0862 0.0846 0.0039 0.0356 0.0356 0.0494 0.0286 0.0400 0.0359
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544214
-V(xc)+E(xc) XCENC = 1.39480347
PAW double counting = 5.32876518 -5.32324139
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550331
---------------------------------------------------
free energy TOTEN = -11.74061820 eV
energy without entropy = -11.74061820
----------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24269E-05 rms(broyden)= 0.24265E-05
rms(prec ) = 0.24448E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
4.0420 3.1082 2.7733 2.3437 2.0742 2.0307 1.4217 1.4217 1.0454 1.0454
0.9983 0.9983 0.7518 0.7518 0.7263 0.6404 0.4291 0.4576 0.4576 0.3598
0.2356 0.2356 0.2261 0.2261 0.2099 0.0692 0.0692 0.0327 0.0699 0.0699
0.0474 0.0474 0.0840 0.0840 0.0871 0.0039 0.0274 0.0287 0.0496 0.0407
0.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544215
-V(xc)+E(xc) XCENC = 1.39480349
PAW double counting = 5.32876554 -5.32324175
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550530
---------------------------------------------------
free energy TOTEN = -11.74062018 eV
energy without entropy = -11.74062018
----------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18836E-05 rms(broyden)= 0.18830E-05
rms(prec ) = 0.18952E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
4.0372 3.1063 2.7721 2.3415 2.0521 2.0521 1.4223 1.4223 1.0454 1.0454
0.9986 0.9986 0.7596 0.7596 0.7237 0.6384 0.4531 0.4712 0.4712 0.2673
0.2673 0.3574 0.2231 0.2231 0.2104 0.0693 0.0693 0.0367 0.0823 0.0823
0.0698 0.0698 0.0889 0.0796 0.0796 0.0039 0.0471 0.0471 0.0444 0.0319
0.0319 0.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544214
-V(xc)+E(xc) XCENC = 1.39480347
PAW double counting = 5.32876573 -5.32324195
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550544
---------------------------------------------------
free energy TOTEN = -11.74062032 eV
energy without entropy = -11.74062032
----------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23395E-05 rms(broyden)= 0.23392E-05
rms(prec ) = 0.23575E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
4.0363 3.1062 2.7730 2.3418 2.0518 2.0518 1.4210 1.4210 1.0435 1.0435
0.9985 0.9985 0.7599 0.7599 0.7229 0.6380 0.4469 0.4723 0.4723 0.3522
0.2583 0.2583 0.2253 0.2253 0.2092 0.0693 0.0693 0.0642 0.0392 0.0821
0.0821 0.0695 0.0695 0.0039 0.0897 0.0737 0.0737 0.0532 0.0532 0.0427
0.0286 0.0313 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544214
-V(xc)+E(xc) XCENC = 1.39480347
PAW double counting = 5.32876583 -5.32324204
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550487
---------------------------------------------------
free energy TOTEN = -11.74061975 eV
energy without entropy = -11.74061975
----------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18383E-05 rms(broyden)= 0.18379E-05
rms(prec ) = 0.18513E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
4.0353 3.1058 2.7741 2.3349 2.1070 2.0094 1.4218 1.4218 1.0437 1.0437
0.9969 0.9969 0.7710 0.7710 0.7182 0.6361 0.4662 0.4528 0.4528 0.2980
0.2980 0.3724 0.2241 0.2241 0.1565 0.1565 0.2082 0.0693 0.0693 0.0377
0.0796 0.0796 0.0039 0.0746 0.0746 0.0809 0.0809 0.0613 0.0613 0.0501
0.0424 0.0307 0.0307 0.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544214
-V(xc)+E(xc) XCENC = 1.39480347
PAW double counting = 5.32876596 -5.32324216
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550577
---------------------------------------------------
free energy TOTEN = -11.74062065 eV
energy without entropy = -11.74062065
----------------------------------------- Iteration 2( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23827E-05 rms(broyden)= 0.23823E-05
rms(prec ) = 0.24004E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6270
3.9185 3.0163 2.6818 2.4761 1.9910 1.5818 1.4723 0.9290 0.9290 0.8363
0.6963 0.4602 0.4166 0.4166 0.4567 0.3692 0.3692 0.2265 0.2265 0.2007
0.2007 0.1805 0.0691 0.0691 0.0383 0.0952 0.0952 0.0886 0.0886 0.0880
0.0727 0.0727 0.0532 0.0532 0.0041 0.0265 0.0265 0.0156 0.0284 0.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544214
-V(xc)+E(xc) XCENC = 1.39480347
PAW double counting = 5.32876621 -5.32324242
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550352
---------------------------------------------------
free energy TOTEN = -11.74061840 eV
energy without entropy = -11.74061840
----------------------------------------- Iteration 2( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19807E-05 rms(broyden)= 0.19803E-05
rms(prec ) = 0.19922E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6115
3.9395 3.0218 2.6776 2.4769 2.0011 1.5300 1.5300 0.9342 0.9342 0.8548
0.4446 0.6726 0.3819 0.3819 0.4910 0.3761 0.3761 0.1990 0.1990 0.2054
0.2054 0.1822 0.0701 0.0701 0.0404 0.0246 0.0951 0.0951 0.0863 0.0863
0.0033 0.0810 0.0694 0.0694 0.0211 0.0211 0.0482 0.0482 0.0449 0.0449
0.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544218
-V(xc)+E(xc) XCENC = 1.39480347
PAW double counting = 5.32876114 -5.32323737
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550162
---------------------------------------------------
free energy TOTEN = -11.74061656 eV
energy without entropy = -11.74061656
----------------------------------------- Iteration 2( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21619E-05 rms(broyden)= 0.21616E-05
rms(prec ) = 0.21755E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
3.9410 3.0210 2.6979 2.4756 1.9791 1.5325 1.5325 0.9495 0.9495 0.8779
0.6665 0.4072 0.4964 0.3636 0.3636 0.3652 0.3652 0.1441 0.1936 0.1936
0.2096 0.2096 0.1878 0.0674 0.0674 0.0370 0.0921 0.0921 0.0889 0.0889
0.0841 0.0769 0.0769 0.0039 0.0366 0.0366 0.0529 0.0529 0.0234 0.0234
0.0416 0.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544222
-V(xc)+E(xc) XCENC = 1.39480352
PAW double counting = 5.32875955 -5.32323577
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550683
---------------------------------------------------
free energy TOTEN = -11.74062175 eV
energy without entropy = -11.74062175
----------------------------------------- Iteration 2( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19777E-05 rms(broyden)= 0.19770E-05
rms(prec ) = 0.19890E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
3.9436 3.0209 2.6940 2.4759 1.9983 1.5319 1.5319 0.9525 0.9525 0.8578
0.4559 0.6737 0.3757 0.3757 0.4912 0.3578 0.3578 0.1818 0.1818 0.2254
0.2254 0.1424 0.1424 0.1620 0.1620 0.0669 0.0669 0.0364 0.0978 0.0978
0.0847 0.0847 0.0447 0.0447 0.0801 0.0033 0.0542 0.0542 0.0622 0.0208
0.0208 0.0315 0.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544224
-V(xc)+E(xc) XCENC = 1.39480354
PAW double counting = 5.32875760 -5.32323382
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83550504
---------------------------------------------------
free energy TOTEN = -11.74061996 eV
energy without entropy = -11.74061996
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.508 -0.000
dielectric tensor component 2 : 0.000 9.731 -0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00047 -0.00833 0.00109 ( -0.00002 0.00034 -0.00000)
-0.00831 -0.00065 0.05974 ( 0.00034 0.00004 -0.00117)
0.00109 0.05970 0.00089 ( -0.00000 -0.00117 0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00001 -0.00026 0.00003
-0.00026 -0.00002 0.00188
0.00003 0.00188 0.00003
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07295 -2.14708 0.00246 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 0.08805 -2.13148 0.00414 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -0.05894 -2.13270 0.00428 ( 0.82150 6.00000)
5.09654 9.69285 5.01949 -0.07348 -2.14316 -0.00349 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 0.05896 -2.13259 -0.00444 ( 0.82150 6.00000)
5.09654 5.36919 5.01949 0.07344 -2.14327 0.00333 ( 0.82156 6.00000)
1.51317 9.69285 5.56779 -0.07298 -2.14699 -0.00229 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -0.08802 -2.13156 -0.00396 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.00002 -6.43059 -0.00003 ( 0.82243 6.00000)
3.63155 7.53102 0.45924 -0.00004 -6.43929 -0.00006 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -0.00001 -6.44589 0.00003 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 0.00003 -6.45126 0.00008 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.06250 8.02733 0.83872 ( -0.29215 12.00000)
3.58337 0.00000 0.00000 -0.06705 8.03828 -0.84450 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 0.06252 8.02734 -0.83870 ( -0.29215 12.00000)
3.58337 5.02068 0.00000 0.06704 8.03829 0.84444 ( -0.29206 12.00000)
0.35256 2.51034 0.02054 -0.00002 2.69063 0.00008 ( 1.67395 10.00000)
3.23081 7.53102 3.60964 -0.00001 2.69628 0.00007 ( 1.67355 10.00000)
6.81418 7.53102 6.97764 0.00005 2.69600 -0.00009 ( 1.67357 10.00000)
3.93593 2.51034 3.44855 -0.00001 2.71310 -0.00005 ( 1.67364 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00000 0.05139 -0.00001
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50587504
---------------------------------------------------
free energy TOTEN = -11.50587504 eV
energy without entropy = -11.50587504
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60408E+00 rms(broyden)= 0.60378E+00
rms(prec ) = 0.81304E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.02067806
---------------------------------------------------
free energy TOTEN = -13.02067806 eV
energy without entropy = -13.02067806
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30011E+00 rms(broyden)= 0.30008E+00
rms(prec ) = 0.37928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6847
1.6847
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36360447
-V(xc)+E(xc) XCENC = 0.24851959
PAW double counting = 1.43587955 -1.43697680
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93339416
---------------------------------------------------
free energy TOTEN = -12.04957629 eV
energy without entropy = -12.04957629
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11096E+00 rms(broyden)= 0.11092E+00
rms(prec ) = 0.13068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7380
1.3777 2.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03898156
-V(xc)+E(xc) XCENC = 0.85185310
PAW double counting = 4.76869694 -4.76705517
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.53582286
---------------------------------------------------
free energy TOTEN = -11.72130954 eV
energy without entropy = -11.72130954
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39091E-01 rms(broyden)= 0.39065E-01
rms(prec ) = 0.46099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
1.2368 1.5799 2.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21409969
-V(xc)+E(xc) XCENC = 1.17089428
PAW double counting = 6.00040135 -5.99595844
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58589605
---------------------------------------------------
free energy TOTEN = -11.62465856 eV
energy without entropy = -11.62465856
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16691E-01 rms(broyden)= 0.16659E-01
rms(prec ) = 0.18630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
1.1936 1.1936 2.3784 2.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28313803
-V(xc)+E(xc) XCENC = 1.30343244
PAW double counting = 5.90814453 -5.90287681
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61221402
---------------------------------------------------
free energy TOTEN = -11.58665189 eV
energy without entropy = -11.58665189
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.67445E-02 rms(broyden)= 0.67250E-02
rms(prec ) = 0.74392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
2.6136 2.4313 1.4703 1.1170 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30651239
-V(xc)+E(xc) XCENC = 1.35833885
PAW double counting = 5.61921768 -5.61375372
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.62872615
---------------------------------------------------
free energy TOTEN = -11.57143573 eV
energy without entropy = -11.57143573
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16792E-02 rms(broyden)= 0.16609E-02
rms(prec ) = 0.19013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6871
3.0286 2.2946 1.6661 1.2078 1.1454 0.7802
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31665494
-V(xc)+E(xc) XCENC = 1.37417625
PAW double counting = 5.46918287 -5.46377096
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.62982581
---------------------------------------------------
free energy TOTEN = -11.56689259 eV
energy without entropy = -11.56689259
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54456E-03 rms(broyden)= 0.53447E-03
rms(prec ) = 0.59685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6482
3.0918 2.3371 1.8546 1.2678 1.2678 0.9679 0.7508
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32057637
-V(xc)+E(xc) XCENC = 1.38051169
PAW double counting = 5.43482920 -5.42943443
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63031040
---------------------------------------------------
free energy TOTEN = -11.56498031 eV
energy without entropy = -11.56498031
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43241E-03 rms(broyden)= 0.43025E-03
rms(prec ) = 0.45528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
3.0877 2.3703 2.3703 1.4560 1.3039 1.0692 0.9735 0.6959
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32037955
-V(xc)+E(xc) XCENC = 1.38049749
PAW double counting = 5.43344637 -5.42805835
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63053263
---------------------------------------------------
free energy TOTEN = -11.56502667 eV
energy without entropy = -11.56502667
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18319E-03 rms(broyden)= 0.18239E-03
rms(prec ) = 0.20002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6885
3.3918 2.7146 2.4244 1.6740 1.3855 1.0696 1.0460 0.8212 0.6694
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32028384
-V(xc)+E(xc) XCENC = 1.38049747
PAW double counting = 5.44360809 -5.43821878
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63064731
---------------------------------------------------
free energy TOTEN = -11.56504437 eV
energy without entropy = -11.56504437
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52011E-04 rms(broyden)= 0.51510E-04
rms(prec ) = 0.55474E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
3.1561 2.5898 2.5898 1.6848 1.3596 1.1941 1.0376 1.0376 0.7902 0.6558
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32017340
-V(xc)+E(xc) XCENC = 1.38049390
PAW double counting = 5.44294844 -5.43756241
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63077146
---------------------------------------------------
free energy TOTEN = -11.56506493 eV
energy without entropy = -11.56506493
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32637E-04 rms(broyden)= 0.32495E-04
rms(prec ) = 0.34567E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
3.2637 2.6636 2.5216 1.7897 1.5015 1.2598 1.0921 1.0462 0.8616 0.7125
0.5934
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013022
-V(xc)+E(xc) XCENC = 1.38040581
PAW double counting = 5.44399278 -5.43860609
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075667
---------------------------------------------------
free energy TOTEN = -11.56509440 eV
energy without entropy = -11.56509440
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14575E-04 rms(broyden)= 0.14505E-04
rms(prec ) = 0.15301E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
3.6112 2.8139 2.4874 2.0192 1.5568 1.2138 1.2138 1.0758 0.8792 0.8792
0.6929 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013312
-V(xc)+E(xc) XCENC = 1.38041932
PAW double counting = 5.44393999 -5.43855359
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075925
---------------------------------------------------
free energy TOTEN = -11.56508665 eV
energy without entropy = -11.56508665
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12009E-04 rms(broyden)= 0.11990E-04
rms(prec ) = 0.12687E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
3.5054 2.9565 2.5691 2.3037 1.7716 1.4123 1.1772 1.0681 0.9752 0.9752
0.7831 0.6635 0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013215
-V(xc)+E(xc) XCENC = 1.38042701
PAW double counting = 5.44423715 -5.43885092
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076718
---------------------------------------------------
free energy TOTEN = -11.56508609 eV
energy without entropy = -11.56508609
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30030E-05 rms(broyden)= 0.29850E-05
rms(prec ) = 0.32417E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
3.3086 2.9742 2.5782 2.4788 1.8303 1.5149 1.2985 1.1009 1.0105 1.0105
0.8639 0.7250 0.6362 0.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013233
-V(xc)+E(xc) XCENC = 1.38041862
PAW double counting = 5.44417886 -5.43879289
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075362
---------------------------------------------------
free energy TOTEN = -11.56508136 eV
energy without entropy = -11.56508136
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47623E-05 rms(broyden)= 0.47601E-05
rms(prec ) = 0.50876E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
3.4069 2.9822 2.6855 2.3982 1.8363 1.5530 1.3170 1.1284 1.0298 1.0020
0.8357 0.6578 0.6539 0.6539 0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013103
-V(xc)+E(xc) XCENC = 1.38041711
PAW double counting = 5.44412121 -5.43873527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076632
---------------------------------------------------
free energy TOTEN = -11.56509430 eV
energy without entropy = -11.56509430
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21340E-05 rms(broyden)= 0.21263E-05
rms(prec ) = 0.22360E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
3.5072 3.0250 2.6799 2.4241 1.9165 1.6009 1.3359 1.1251 1.0087 1.0087
0.8431 0.6729 0.6673 0.6673 0.4526 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013120
-V(xc)+E(xc) XCENC = 1.38041829
PAW double counting = 5.44412962 -5.43874370
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075941
---------------------------------------------------
free energy TOTEN = -11.56508640 eV
energy without entropy = -11.56508640
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34916E-05 rms(broyden)= 0.34905E-05
rms(prec ) = 0.36798E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
3.5647 2.9962 2.6724 2.4366 1.9476 1.6347 1.3402 1.1452 1.0391 0.9246
0.9246 0.7452 0.6595 0.5579 0.5579 0.4808 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013114
-V(xc)+E(xc) XCENC = 1.38041863
PAW double counting = 5.44413364 -5.43874772
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076378
---------------------------------------------------
free energy TOTEN = -11.56509037 eV
energy without entropy = -11.56509037
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16011E-05 rms(broyden)= 0.15971E-05
rms(prec ) = 0.16409E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
3.5787 2.9986 2.6720 2.4371 1.9631 1.6359 1.3399 1.1467 1.0403 0.9263
0.9263 0.7461 0.6593 0.5709 0.5709 0.4833 0.2791 0.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013113
-V(xc)+E(xc) XCENC = 1.38041895
PAW double counting = 5.44413100 -5.43874508
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075769
---------------------------------------------------
free energy TOTEN = -11.56508396 eV
energy without entropy = -11.56508396
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31333E-05 rms(broyden)= 0.31315E-05
rms(prec ) = 0.32951E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
3.5478 2.9959 2.6814 2.4313 1.9442 1.6292 1.3407 1.1427 1.0436 0.9240
0.9240 0.7402 0.6567 0.5803 0.5803 0.4845 0.0804 0.2964 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013114
-V(xc)+E(xc) XCENC = 1.38041903
PAW double counting = 5.44413113 -5.43874522
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076500
---------------------------------------------------
free energy TOTEN = -11.56509121 eV
energy without entropy = -11.56509121
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19440E-05 rms(broyden)= 0.19400E-05
rms(prec ) = 0.19942E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
3.5293 2.9939 2.6777 2.4390 1.9339 1.6341 1.3399 1.1456 1.0360 0.9516
0.8983 0.7414 0.6587 0.5579 0.5579 0.4862 0.1025 0.1025 0.3009 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013115
-V(xc)+E(xc) XCENC = 1.38041894
PAW double counting = 5.44413048 -5.43874459
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075714
---------------------------------------------------
free energy TOTEN = -11.56508345 eV
energy without entropy = -11.56508345
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31590E-05 rms(broyden)= 0.31576E-05
rms(prec ) = 0.33224E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
3.5138 2.9951 2.6961 2.4302 1.9463 1.6324 1.3419 1.1435 1.0462 0.9262
0.9262 0.7416 0.6554 0.5941 0.5941 0.4840 0.3151 0.0985 0.1123 0.1123
0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013110
-V(xc)+E(xc) XCENC = 1.38041883
PAW double counting = 5.44412923 -5.43874333
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076238
---------------------------------------------------
free energy TOTEN = -11.56508874 eV
energy without entropy = -11.56508874
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21713E-05 rms(broyden)= 0.21692E-05
rms(prec ) = 0.22445E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
3.5142 2.9945 2.6954 2.4297 1.9457 1.6323 1.3418 1.1436 1.0468 0.9258
0.9258 0.7419 0.6555 0.5976 0.5976 0.4839 0.3153 0.0965 0.1100 0.1100
0.1463 0.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013112
-V(xc)+E(xc) XCENC = 1.38041883
PAW double counting = 5.44412849 -5.43874259
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075788
---------------------------------------------------
free energy TOTEN = -11.56508426 eV
energy without entropy = -11.56508426
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30410E-05 rms(broyden)= 0.30400E-05
rms(prec ) = 0.32068E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
3.5102 2.9920 2.6936 2.4304 1.9299 1.6308 1.3395 1.1470 1.0437 0.9440
0.9125 0.7409 0.6539 0.6440 0.6440 0.4787 0.3084 0.1254 0.1316 0.1316
0.1462 0.0645 0.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013112
-V(xc)+E(xc) XCENC = 1.38041883
PAW double counting = 5.44412868 -5.43874276
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076565
---------------------------------------------------
free energy TOTEN = -11.56509202 eV
energy without entropy = -11.56509202
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21034E-05 rms(broyden)= 0.21020E-05
rms(prec ) = 0.22001E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0304
3.5116 2.9926 2.6943 2.4304 1.9321 1.6323 1.3394 1.1487 1.0425 0.9465
0.9125 0.7407 0.6537 0.6470 0.6470 0.4785 0.3097 0.1280 0.1355 0.1355
0.1498 0.0528 0.0528 0.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013111
-V(xc)+E(xc) XCENC = 1.38041884
PAW double counting = 5.44412825 -5.43874234
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075892
---------------------------------------------------
free energy TOTEN = -11.56508528 eV
energy without entropy = -11.56508528
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30408E-05 rms(broyden)= 0.30402E-05
rms(prec ) = 0.31949E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
3.5255 2.9929 2.7042 2.4292 1.9244 1.6374 1.3427 1.1478 1.0495 0.9378
0.9116 0.7418 0.6546 0.6588 0.6588 0.4765 0.3004 0.1367 0.1367 0.1317
0.1317 0.1614 0.0871 0.0384 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013110
-V(xc)+E(xc) XCENC = 1.38041885
PAW double counting = 5.44412854 -5.43874263
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075911
---------------------------------------------------
free energy TOTEN = -11.56508546 eV
energy without entropy = -11.56508546
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20710E-05 rms(broyden)= 0.20682E-05
rms(prec ) = 0.21554E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9695
3.5037 2.9946 2.6739 2.4359 1.9262 1.6325 1.3322 1.1522 1.0078 1.0078
0.8886 0.6886 0.6886 0.7402 0.6508 0.4678 0.1781 0.1781 0.1480 0.2874
0.2062 0.1335 0.1335 0.0869 0.0460 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013110
-V(xc)+E(xc) XCENC = 1.38041890
PAW double counting = 5.44412853 -5.43874263
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075914
---------------------------------------------------
free energy TOTEN = -11.56508544 eV
energy without entropy = -11.56508544
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29717E-05 rms(broyden)= 0.29708E-05
rms(prec ) = 0.31273E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
3.5164 2.9971 2.6758 2.4312 1.9154 1.6286 1.3312 1.1540 1.0197 0.9855
0.8917 0.7392 0.6510 0.6610 0.6610 0.4701 0.2942 0.1824 0.1824 0.1337
0.1337 0.2253 0.1325 0.1325 0.0931 0.0447 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013106
-V(xc)+E(xc) XCENC = 1.38041880
PAW double counting = 5.44412838 -5.43874247
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076322
---------------------------------------------------
free energy TOTEN = -11.56508958 eV
energy without entropy = -11.56508958
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22594E-05 rms(broyden)= 0.22575E-05
rms(prec ) = 0.23572E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
3.5023 2.9996 2.6727 2.4203 1.9116 1.6258 1.3329 1.1521 1.0108 1.0108
0.8664 0.6604 0.6604 0.7249 0.6438 0.4671 0.2999 0.1784 0.1784 0.1562
0.1562 0.1250 0.2390 0.1362 0.1362 0.0918 0.0452 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013108
-V(xc)+E(xc) XCENC = 1.38041882
PAW double counting = 5.44412871 -5.43874281
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075878
---------------------------------------------------
free energy TOTEN = -11.56508514 eV
energy without entropy = -11.56508514
----------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29874E-05 rms(broyden)= 0.29864E-05
rms(prec ) = 0.31473E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
3.5031 3.0002 2.6808 2.4215 1.9088 1.6284 1.3359 1.1518 1.0276 0.9918
0.8666 0.7242 0.6438 0.6526 0.6526 0.4684 0.3073 0.2361 0.1767 0.1767
0.1505 0.1648 0.1648 0.1369 0.1369 0.0694 0.0913 0.0167 0.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013106
-V(xc)+E(xc) XCENC = 1.38041878
PAW double counting = 5.44412986 -5.43874394
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076042
---------------------------------------------------
free energy TOTEN = -11.56508679 eV
energy without entropy = -11.56508679
----------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23128E-05 rms(broyden)= 0.23116E-05
rms(prec ) = 0.24210E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
3.4985 3.0026 2.6836 2.4222 1.9208 1.6305 1.3351 1.1488 1.0104 1.0104
0.8603 0.7252 0.6466 0.6411 0.6411 0.4730 0.3314 0.1971 0.1971 0.1490
0.1490 0.2351 0.1687 0.1687 0.1527 0.1527 0.0580 0.0453 0.0907 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013106
-V(xc)+E(xc) XCENC = 1.38041878
PAW double counting = 5.44412896 -5.43874305
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076014
---------------------------------------------------
free energy TOTEN = -11.56508651 eV
energy without entropy = -11.56508651
----------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30093E-05 rms(broyden)= 0.30084E-05
rms(prec ) = 0.31704E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
3.4862 3.0038 2.6643 2.4416 1.9396 1.6646 1.3421 1.1653 1.0171 1.0171
0.8442 0.7106 0.6475 0.5602 0.5602 0.4877 0.2613 0.2613 0.2614 0.2614
0.3270 0.1605 0.1605 0.1428 0.1428 0.2131 0.2131 0.0901 0.0453 0.0531
0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013106
-V(xc)+E(xc) XCENC = 1.38041877
PAW double counting = 5.44412912 -5.43874322
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076374
---------------------------------------------------
free energy TOTEN = -11.56509013 eV
energy without entropy = -11.56509013
----------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24484E-05 rms(broyden)= 0.24470E-05
rms(prec ) = 0.25681E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8233
3.4904 3.0038 2.6739 2.4361 1.9379 1.6636 1.3420 1.1663 1.0177 1.0177
0.8427 0.7071 0.6452 0.5778 0.5778 0.4852 0.2952 0.2952 0.2576 0.2576
0.3243 0.1648 0.1648 0.1421 0.1421 0.2256 0.1429 0.1429 0.0533 0.0905
0.0453 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013095
-V(xc)+E(xc) XCENC = 1.38041868
PAW double counting = 5.44412752 -5.43874161
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075965
---------------------------------------------------
free energy TOTEN = -11.56508601 eV
energy without entropy = -11.56508601
----------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31686E-05 rms(broyden)= 0.31674E-05
rms(prec ) = 0.33326E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8060
3.5139 3.0070 2.6643 2.4474 1.9438 1.6693 1.3410 1.1691 1.0177 1.0177
0.8413 0.7076 0.6475 0.5083 0.5020 0.5020 0.3781 0.3332 0.3332 0.2339
0.2339 0.1985 0.1724 0.1724 0.2673 0.2097 0.1438 0.1438 0.0532 0.0900
0.0715 0.0453 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013096
-V(xc)+E(xc) XCENC = 1.38041869
PAW double counting = 5.44412753 -5.43874162
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076138
---------------------------------------------------
free energy TOTEN = -11.56508773 eV
energy without entropy = -11.56508773
----------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26418E-05 rms(broyden)= 0.26410E-05
rms(prec ) = 0.27670E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7951
3.5621 3.0113 2.6780 2.4399 1.9509 1.6868 1.3498 1.1734 1.0156 1.0156
0.8218 0.6877 0.6877 0.6423 0.4819 0.4819 0.4392 0.2755 0.2755 0.2739
0.2739 0.2154 0.2154 0.1675 0.1675 0.2701 0.2067 0.1442 0.1442 0.0532
0.0900 0.0718 0.0453 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013095
-V(xc)+E(xc) XCENC = 1.38041876
PAW double counting = 5.44412781 -5.43874190
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076330
---------------------------------------------------
free energy TOTEN = -11.56508959 eV
energy without entropy = -11.56508959
----------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29612E-05 rms(broyden)= 0.29601E-05
rms(prec ) = 0.31271E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7796
3.5564 3.0098 2.6892 2.4341 1.9404 1.6950 1.3574 1.1685 1.0162 1.0087
0.8210 0.6736 0.6736 0.6410 0.4603 0.4603 0.4274 0.3031 0.3031 0.3305
0.3305 0.2238 0.2238 0.1687 0.1687 0.1439 0.1439 0.2488 0.1939 0.1939
0.0532 0.0901 0.0700 0.0453 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013095
-V(xc)+E(xc) XCENC = 1.38041887
PAW double counting = 5.44412912 -5.43874321
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076605
---------------------------------------------------
free energy TOTEN = -11.56509223 eV
energy without entropy = -11.56509223
----------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24644E-05 rms(broyden)= 0.24633E-05
rms(prec ) = 0.25909E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7615
3.5546 3.0089 2.6907 2.4312 1.9392 1.6922 1.3567 1.1671 1.0222 1.0016
0.8220 0.6710 0.6710 0.6214 0.4707 0.4707 0.3229 0.3229 0.4130 0.3515
0.3515 0.2273 0.2273 0.1689 0.1689 0.1438 0.1438 0.2457 0.1826 0.1826
0.0532 0.0167 0.0453 0.0703 0.0963 0.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013097
-V(xc)+E(xc) XCENC = 1.38041886
PAW double counting = 5.44412916 -5.43874325
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075757
---------------------------------------------------
free energy TOTEN = -11.56508376 eV
energy without entropy = -11.56508376
----------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30222E-05 rms(broyden)= 0.30209E-05
rms(prec ) = 0.31878E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
3.5618 3.0112 2.7062 2.4282 1.9462 1.7028 1.3578 1.1749 1.0156 1.0156
0.8161 0.6926 0.6926 0.6512 0.4675 0.4675 0.4471 0.3201 0.3201 0.3202
0.3202 0.2295 0.2295 0.1924 0.1683 0.1683 0.2788 0.1439 0.1439 0.2055
0.2055 0.0532 0.0167 0.0453 0.0695 0.0901 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013098
-V(xc)+E(xc) XCENC = 1.38041887
PAW double counting = 5.44412906 -5.43874316
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076479
---------------------------------------------------
free energy TOTEN = -11.56509100 eV
energy without entropy = -11.56509100
----------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26003E-05 rms(broyden)= 0.25993E-05
rms(prec ) = 0.27333E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
3.5641 3.0138 2.6978 2.4289 1.9602 1.6990 1.3575 1.1745 1.0166 1.0166
0.8211 0.6764 0.6764 0.6582 0.4425 0.4195 0.4195 0.3968 0.3968 0.3256
0.3256 0.2310 0.2310 0.1915 0.1688 0.1688 0.2424 0.2062 0.2062 0.1438
0.1438 0.0532 0.1329 0.1329 0.0167 0.0453 0.0699 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013097
-V(xc)+E(xc) XCENC = 1.38041889
PAW double counting = 5.44412897 -5.43874306
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076184
---------------------------------------------------
free energy TOTEN = -11.56508801 eV
energy without entropy = -11.56508801
----------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30020E-05 rms(broyden)= 0.30015E-05
rms(prec ) = 0.31713E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
3.5638 3.0138 2.6985 2.4266 1.9605 1.6985 1.3581 1.1729 1.0160 1.0160
0.8212 0.6743 0.6743 0.6579 0.4415 0.4250 0.4250 0.3917 0.3917 0.3163
0.3163 0.2302 0.2302 0.1686 0.1686 0.1317 0.2169 0.2169 0.2368 0.1438
0.1438 0.0893 0.0532 0.1294 0.1294 0.0167 0.0900 0.0699 0.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013096
-V(xc)+E(xc) XCENC = 1.38041889
PAW double counting = 5.44412893 -5.43874303
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076366
---------------------------------------------------
free energy TOTEN = -11.56508984 eV
energy without entropy = -11.56508984
----------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26898E-05 rms(broyden)= 0.26885E-05
rms(prec ) = 0.28304E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7028
3.5622 3.0152 2.6928 2.4300 1.9688 1.6996 1.3599 1.1721 1.0162 1.0162
0.8214 0.6865 0.6865 0.6607 0.4502 0.4091 0.4091 0.3845 0.3845 0.3242
0.3242 0.2309 0.2309 0.1739 0.1692 0.1692 0.2500 0.2033 0.2033 0.1435
0.1435 0.1399 0.1399 0.1234 0.0532 0.0424 0.0167 0.0901 0.0698 0.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013097
-V(xc)+E(xc) XCENC = 1.38041889
PAW double counting = 5.44412885 -5.43874295
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63075891
---------------------------------------------------
free energy TOTEN = -11.56508508 eV
energy without entropy = -11.56508508
----------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30602E-05 rms(broyden)= 0.30596E-05
rms(prec ) = 0.32409E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6868
3.5615 3.0152 2.6923 2.4299 1.9684 1.6987 1.3598 1.1716 1.0164 1.0164
0.8208 0.6883 0.6883 0.6612 0.4512 0.4134 0.4134 0.3831 0.3831 0.3243
0.3243 0.2313 0.2313 0.1753 0.1694 0.1694 0.2483 0.2002 0.2002 0.1434
0.1434 0.1359 0.1359 0.0532 0.0443 0.0167 0.0998 0.0901 0.0750 0.0705
0.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013095
-V(xc)+E(xc) XCENC = 1.38041886
PAW double counting = 5.44412910 -5.43874321
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076614
---------------------------------------------------
free energy TOTEN = -11.56509234 eV
energy without entropy = -11.56509234
----------------------------------------- Iteration 3( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26635E-05 rms(broyden)= 0.26621E-05
rms(prec ) = 0.28224E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
3.5569 3.0169 2.6969 2.4262 1.9631 1.6992 1.3601 1.1712 1.0165 1.0165
0.8169 0.7055 0.7055 0.6587 0.4522 0.3191 0.3191 0.4064 0.4064 0.3720
0.3720 0.2332 0.2332 0.1931 0.1697 0.1697 0.1702 0.1702 0.2519 0.1439
0.1439 0.1938 0.1938 0.0532 0.0444 0.0167 0.0990 0.0990 0.0911 0.0904
0.0697 0.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013096
-V(xc)+E(xc) XCENC = 1.38041886
PAW double counting = 5.44412887 -5.43874296
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076124
---------------------------------------------------
free energy TOTEN = -11.56508744 eV
energy without entropy = -11.56508744
----------------------------------------- Iteration 3( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31126E-05 rms(broyden)= 0.31120E-05
rms(prec ) = 0.33037E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
3.5574 3.0170 2.6970 2.4263 1.9638 1.6990 1.3600 1.1711 1.0164 1.0164
0.8167 0.7067 0.7067 0.6586 0.4524 0.4095 0.4095 0.3190 0.3190 0.3683
0.3683 0.2334 0.2334 0.1939 0.1697 0.1697 0.2524 0.1732 0.1732 0.1921
0.1921 0.1439 0.1439 0.1045 0.1045 0.0532 0.0445 0.0910 0.0904 0.0697
0.0453 0.0167 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013096
-V(xc)+E(xc) XCENC = 1.38041886
PAW double counting = 5.44412869 -5.43874280
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076344
---------------------------------------------------
free energy TOTEN = -11.56508964 eV
energy without entropy = -11.56508964
----------------------------------------- Iteration 3( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28299E-05 rms(broyden)= 0.28293E-05
rms(prec ) = 0.29951E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
3.5533 3.0187 2.6969 2.4294 1.9645 1.6983 1.3591 1.1713 1.0168 1.0168
0.8142 0.7109 0.7109 0.6552 0.4483 0.4017 0.4017 0.3809 0.3809 0.3099
0.3099 0.2329 0.2329 0.2119 0.1693 0.1693 0.1635 0.1635 0.2413 0.1948
0.1948 0.1440 0.1440 0.1205 0.0731 0.0731 0.0901 0.0698 0.0532 0.0435
0.0453 0.0163 0.0163 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013096
-V(xc)+E(xc) XCENC = 1.38041886
PAW double counting = 5.44412888 -5.43874298
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63076033
---------------------------------------------------
free energy TOTEN = -11.56508652 eV
energy without entropy = -11.56508652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.009 -0.114 24.153
dielectric tensor component 3 : -0.003 -0.041 9.604
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-0.02261 0.00000 0.02969 ( 0.00806 0.00000 -0.00037)
0.00000 0.00875 0.00000 ( 0.00000 0.00774 0.00000)
0.02967 0.00000 0.05272 ( -0.00037 0.00000 0.00696)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00071 0.00000 0.00094
0.00000 0.00028 0.00000
0.00094 0.00000 0.00166
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06118 0.05454 -4.14440 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 2.06942 -0.05270 -4.16940 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -2.06551 -0.05079 -4.17013 ( 0.82150 6.00000)
5.09654 9.69285 5.01949 2.06794 0.04974 -4.15745 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 -2.06551 0.05079 -4.17013 ( 0.82150 6.00000)
5.09654 5.36919 5.01949 2.06794 -0.04974 -4.15745 ( 0.82156 6.00000)
1.51317 9.69285 5.56779 -2.06118 -0.05454 -4.14440 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 2.06942 0.05270 -4.16940 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.00697 0.00000 -2.21991 ( 0.82243 6.00000)
3.63155 7.53102 0.45924 -0.02027 0.00000 -2.21137 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01892 0.00000 -2.21048 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -0.02558 0.00000 -2.20735 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.85745 -1.09833 7.81263 ( -0.29215 12.00000)
3.58337 0.00000 0.00000 0.84442 1.11322 7.80026 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 -0.85745 1.09833 7.81263 ( -0.29215 12.00000)
3.58337 5.02068 0.00000 0.84442 -1.11322 7.80026 ( -0.29206 12.00000)
0.35256 2.51034 0.02054 -0.20456 0.00000 2.74761 ( 1.67395 10.00000)
3.23081 7.53102 3.60964 0.22825 0.00000 2.73184 ( 1.67355 10.00000)
6.81418 7.53102 6.97764 -0.22498 0.00000 2.72904 ( 1.67357 10.00000)
3.93593 2.51034 3.44855 0.22639 0.00000 2.72865 ( 1.67364 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00045 0.00000 0.03106
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.988256 0.000000 -0.003147
0.000000 9.731122 0.000000
-0.003150 0.000000 9.604440
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.988256 0.000000 -0.003147
0.000000 9.731122 0.000000
-0.003150 0.000000 9.604440
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.09449 -0.02486 0.13813 0.00000 0.00000 0.01221
y 0.00000 0.00000 0.00000 -0.00831 0.05970 0.00000
z -0.02261 0.00875 0.05272 0.00000 0.00000 0.02969
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00298 -0.00078 0.00436 0.00000 0.00000 0.00039
y 0.00000 0.00000 0.00000 -0.00026 0.00188 0.00000
z -0.00071 0.00028 0.00166 0.00000 0.00000 0.00094
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.38276 0.04134 -2.11480
2 0.07296 -2.14961 0.00237
3 -2.06120 0.05454 -4.14596
ion 2
1 -4.40850 0.05948 2.15450
2 0.08804 -2.13409 0.00405
3 2.06940 -0.05270 -4.17096
ion 3
1 -4.40079 -0.03732 -2.14482
2 -0.05895 -2.13521 0.00436
3 -2.06553 -0.05079 -4.17168
ion 4
1 -4.38931 -0.05465 2.12071
2 -0.07346 -2.14578 -0.00341
3 2.06792 0.04974 -4.15901
ion 5
1 -4.40079 0.03732 -2.14482
2 0.05895 -2.13521 -0.00436
3 -2.06553 0.05079 -4.17168
ion 6
1 -4.38931 0.05465 2.12071
2 0.07346 -2.14578 0.00341
3 2.06792 -0.04974 -4.15901
ion 7
1 -4.38276 -0.04134 -2.11480
2 -0.07296 -2.14961 -0.00237
3 -2.06120 -0.05454 -4.14596
ion 8
1 -4.40850 -0.05948 2.15450
2 -0.08804 -2.13409 -0.00405
3 2.06940 0.05270 -4.17096
ion 9
1 -1.94945 0.00000 -0.21092
2 0.00000 -6.43316 0.00000
3 0.00695 0.00000 -2.22146
ion 10
1 -1.95468 0.00000 0.20133
2 0.00000 -6.44186 0.00000
3 -0.02029 0.00000 -2.21292
ion 11
1 -1.95613 0.00000 -0.20267
2 0.00000 -6.44846 0.00000
3 0.01889 0.00000 -2.21204
ion 12
1 -1.96577 0.00000 0.19409
2 0.00000 -6.45383 0.00000
3 -0.02561 0.00000 -2.20891
ion 13
1 8.05721 -0.03149 0.66245
2 -0.06251 8.02476 0.83871
3 -0.85747 -1.09833 7.81108
ion 14
1 8.04203 -0.03709 -0.67263
2 -0.06704 8.03572 -0.84447
3 0.84440 1.11322 7.79871
ion 15
1 8.05721 0.03149 0.66245
2 0.06251 8.02476 -0.83871
3 -0.85747 1.09833 7.81108
ion 16
1 8.04203 0.03709 -0.67263
2 0.06704 8.03572 0.84447
3 0.84440 -1.11322 7.79871
ion 17
1 2.69309 0.00000 -0.20052
2 0.00000 2.68806 0.00000
3 -0.20458 0.00000 2.74606
ion 18
1 2.70275 0.00000 0.20524
2 0.00000 2.69371 0.00000
3 0.22823 0.00000 2.73029
ion 19
1 2.69974 0.00000 -0.20550
2 0.00000 2.69343 0.00000
3 -0.22500 0.00000 2.72749
ion 20
1 2.69467 0.00000 0.20813
2 0.00000 2.71053 0.00000
3 0.22637 0.00000 2.72709
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.154 2.111 0.011 3.276
2 1.154 2.110 0.011 3.274
3 1.154 2.109 0.011 3.274
4 1.154 2.111 0.011 3.276
5 1.154 2.109 0.011 3.274
6 1.154 2.111 0.011 3.275
7 1.154 2.111 0.011 3.276
8 1.154 2.110 0.011 3.275
9 1.155 2.118 0.011 3.284
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.116 0.011 3.282
13 2.095 5.990 1.441 9.525
14 2.095 5.990 1.441 9.526
15 2.095 5.990 1.441 9.525
16 2.095 5.990 1.441 9.526
17 2.019 5.843 0.480 8.341
18 2.018 5.842 0.478 8.339
19 2.018 5.842 0.479 8.339
20 2.018 5.842 0.479 8.339
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 79041. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 43581. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 3276. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 568.495
User time (sec): 564.430
System time (sec): 4.065
Elapsed time (sec): 579.627
Maximum memory used (kb): 171800.
Average memory used (kb): N/A
Minor page faults: 30665
Major page faults: 65
Voluntary context switches: 154863