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 23:39:28
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 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 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 3.18 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 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.574- 13 2.56 15 2.56 17 3.12 20 3.24
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 3.23
13 0.000 0.000 0.500- 11 2.55 7 2.56 3 2.56 9 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- 11 2.55 5 2.56 1 2.56 9 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 0.011- 9 3.12 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.46
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 3.24 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 0.573565560
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 0.011411640
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 0.57356556
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 0.01141164
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 4.04833233
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 0.08054548
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 270 (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) : 0.6048677E+03 (-0.5417913E+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 = -9042.36181146
-Hartree energ DENC = -2175.06790028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34471126
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00778303
eigenvalues EBANDS = -575.56218108
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 604.86766774 eV
energy without entropy = 604.87545078 energy(sigma->0) = 604.87155926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.7039257E+03 (-0.6934681E+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 = -9042.36181146
-Hartree energ DENC = -2175.06790028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34471126
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.49565433
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.05802247 eV
energy without entropy = -99.05802247 energy(sigma->0) = -99.05802247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.4023723E+02 (-0.4017533E+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 = -9042.36181146
-Hartree energ DENC = -2175.06790028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34471126
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.73288737
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.29525551 eV
energy without entropy = -139.29525551 energy(sigma->0) = -139.29525551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7040
total energy-change (2. order) :-0.3535890E+00 (-0.3535707E+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 = -9042.36181146
-Hartree energ DENC = -2175.06790028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34471126
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.08647640
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.64884454 eV
energy without entropy = -139.64884454 energy(sigma->0) = -139.64884454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8832
total energy-change (2. order) :-0.6122107E-02 (-0.6122036E-02)
number of electron 160.0000241 magnetization
augmentation part -16.1313479 magnetization
Broyden mixing:
rms(total) = 0.31080E+01 rms(broyden)= 0.31077E+01
rms(prec ) = 0.36096E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2175.06790028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34471126
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.09259851
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.65496665 eV
energy without entropy = -139.65496665 energy(sigma->0) = -139.65496665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) : 0.1193620E+02 (-0.3278152E+01)
number of electron 160.0000227 magnetization
augmentation part -15.2626834 magnetization
Broyden mixing:
rms(total) = 0.15940E+01 rms(broyden)= 0.15938E+01
rms(prec ) = 0.16403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
1.4348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2112.48829085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.01744692
PAW double counting = 10934.78055707 -10825.52545346
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.99983352
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71876355 eV
energy without entropy = -127.71876355 energy(sigma->0) = -127.71876355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8640
total energy-change (2. order) :-0.3544417E-01 (-0.2662478E+00)
number of electron 160.0000221 magnetization
augmentation part -15.3013037 magnetization
Broyden mixing:
rms(total) = 0.87459E+00 rms(broyden)= 0.87448E+00
rms(prec ) = 0.90031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
1.2136 2.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2102.59114464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.60766364
PAW double counting = 13420.15019943 -13313.76307845
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.65465798
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75420772 eV
energy without entropy = -127.75420772 energy(sigma->0) = -127.75420772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.6805312E-01 (-0.8418237E-01)
number of electron 160.0000222 magnetization
augmentation part -15.4890446 magnetization
Broyden mixing:
rms(total) = 0.15366E+00 rms(broyden)= 0.15360E+00
rms(prec ) = 0.20947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.3755 1.0574 1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2115.17115424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.70130876
PAW double counting = 16300.05652023 -16190.34089847
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.56484741
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82226084 eV
energy without entropy = -127.82226084 energy(sigma->0) = -127.82226084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7360
total energy-change (2. order) : 0.5348456E-01 (-0.3017577E-01)
number of electron 160.0000221 magnetization
augmentation part -15.3725815 magnetization
Broyden mixing:
rms(total) = 0.48848E-01 rms(broyden)= 0.48823E-01
rms(prec ) = 0.59493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
2.2600 1.3724 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2110.20105192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72787559
PAW double counting = 16153.73156784 -16045.06065052
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.46332756
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76877628 eV
energy without entropy = -127.76877628 energy(sigma->0) = -127.76877628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7040
total energy-change (2. order) :-0.3664334E-03 (-0.1899396E-02)
number of electron 160.0000221 magnetization
augmentation part -15.4003719 magnetization
Broyden mixing:
rms(total) = 0.22256E-01 rms(broyden)= 0.22249E-01
rms(prec ) = 0.27953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
2.6488 2.2800 1.0563 1.0563 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2112.57620678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.80688470
PAW double counting = 16081.42519125 -15972.32823239
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.59358978
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76914271 eV
energy without entropy = -127.76914271 energy(sigma->0) = -127.76914271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.1983423E-02 (-0.2951326E-03)
number of electron 160.0000221 magnetization
augmentation part -15.3949324 magnetization
Broyden mixing:
rms(total) = 0.13335E-01 rms(broyden)= 0.13334E-01
rms(prec ) = 0.15594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
2.5639 2.3138 1.2635 1.0599 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2113.93945741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94108099
PAW double counting = 16099.47693646 -15990.07024082
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.67625564
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77112613 eV
energy without entropy = -127.77112613 energy(sigma->0) = -127.77112613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) : 0.7723814E-04 (-0.7290284E-04)
number of electron 160.0000221 magnetization
augmentation part -15.3879744 magnetization
Broyden mixing:
rms(total) = 0.35043E-02 rms(broyden)= 0.35029E-02
rms(prec ) = 0.38668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
2.6320 2.6320 1.4382 1.4382 0.9792 0.9792 0.8172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2113.56145065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93274802
PAW double counting = 16089.23146813 -15979.91956703
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.95105765
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77104890 eV
energy without entropy = -127.77104890 energy(sigma->0) = -127.77104890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.5015664E-04 (-0.9716727E-05)
number of electron 160.0000221 magnetization
augmentation part -15.3895198 magnetization
Broyden mixing:
rms(total) = 0.30191E-02 rms(broyden)= 0.30190E-02
rms(prec ) = 0.36365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
2.8747 2.2916 1.8813 1.2597 1.2597 0.8851 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2113.68878608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93701391
PAW double counting = 16075.23300202 -15965.91791250
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.83122670
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77109905 eV
energy without entropy = -127.77109905 energy(sigma->0) = -127.77109905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) : 0.3402480E-05 (-0.5814488E-05)
number of electron 160.0000221 magnetization
augmentation part -15.3879510 magnetization
Broyden mixing:
rms(total) = 0.67847E-03 rms(broyden)= 0.67818E-03
rms(prec ) = 0.81786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
3.0570 2.5517 1.8534 1.4431 1.4431 1.1567 0.9123 0.9049 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2113.59812719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93848194
PAW double counting = 16081.87900479 -15972.58882133
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.89844415
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77109565 eV
energy without entropy = -127.77109565 energy(sigma->0) = -127.77109565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.1474527E-06 (-0.5071142E-06)
number of electron 160.0000221 magnetization
augmentation part -15.3879510 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.36181146
-Hartree energ DENC = -2113.62682656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93947216
PAW double counting = 16080.64778518 -15971.35604906
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.87228781
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77109580 eV
energy without entropy = -127.77109580 energy(sigma->0) = -127.77109580
--------------------------------------------------------------------------------------------------------
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 -86.4187 2 -86.4271 3 -86.4304 4 -86.4192 5 -86.4304
6 -86.4192 7 -86.4187 8 -86.4271 9 -86.4137 10 -86.4385
11 -86.4431 12 -86.4388 13 -80.3426 14 -80.3348 15 -80.3426
16 -80.3348 17 -34.9830 18 -35.0189 19 -35.0227 20 -35.0243
E-fermi : 3.9404 XC(G=0): -9.4182 alpha+bet :-11.1188
Fermi energy: 3.9404180162
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3279 2.00000
2 -45.3277 2.00000
3 -45.3217 2.00000
4 -45.3214 2.00000
5 -23.3805 2.00000
6 -23.3774 2.00000
7 -23.3768 2.00000
8 -23.3766 2.00000
9 -23.3672 2.00000
10 -23.3669 2.00000
11 -23.3622 2.00000
12 -23.3605 2.00000
13 -23.3605 2.00000
14 -23.3585 2.00000
15 -23.3506 2.00000
16 -23.3498 2.00000
17 -22.8193 2.00000
18 -22.8152 2.00000
19 -22.8088 2.00000
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42 -7.0338 2.00000
43 -6.8916 2.00000
44 -6.8800 2.00000
45 -0.0627 2.00000
46 -0.0586 2.00000
47 0.1128 2.00000
48 0.1171 2.00000
49 0.5507 2.00000
50 0.5531 2.00000
51 0.5941 2.00000
52 0.6107 2.00000
53 0.9133 2.00000
54 0.9313 2.00000
55 1.1381 2.00000
56 1.1420 2.00000
57 1.1813 2.00000
58 1.1949 2.00000
59 1.2630 2.00000
60 1.2710 2.00000
61 1.4499 2.00000
62 1.4560 2.00000
63 1.4984 2.00000
64 1.5029 2.00000
65 1.8387 2.00000
66 1.8461 2.00000
67 2.1719 2.00000
68 2.1874 2.00000
69 2.6054 2.00000
70 2.6176 2.00000
71 2.6933 2.00000
72 2.6968 2.00000
73 2.7884 2.00000
74 2.7950 2.00000
75 2.9717 2.00000
76 2.9795 2.00000
77 3.0696 2.00000
78 3.0728 2.00000
79 3.4115 2.00000
80 3.4161 2.00000
81 5.4688 0.00000
82 5.4706 0.00000
83 6.0859 0.00000
84 6.0940 0.00000
85 6.1697 0.00000
86 6.1745 0.00000
87 6.3366 0.00000
88 6.3470 0.00000
89 6.4116 0.00000
90 6.4201 0.00000
91 6.5747 0.00000
92 6.5817 0.00000
93 7.7095 0.00000
94 7.7141 0.00000
95 7.9813 0.00000
96 7.9825 0.00000
97 8.2261 0.00000
98 8.2384 0.00000
99 8.5139 0.00000
100 8.5187 0.00000
101 8.7478 0.00000
102 8.7562 0.00000
103 8.8513 0.00000
104 8.8535 0.00000
105 9.0725 0.00000
106 9.0822 0.00000
107 9.3359 0.00000
108 9.3461 0.00000
109 9.4566 0.00000
110 9.4665 0.00000
111 9.5567 0.00000
112 9.5588 0.00000
113 9.8612 0.00000
114 9.8656 0.00000
115 10.0489 0.00000
116 10.0520 0.00000
117 10.2165 0.00000
118 10.2367 0.00000
119 10.3992 0.00000
120 10.4061 0.00000
121 11.1586 0.00000
122 11.1948 0.00000
123 11.4538 0.00000
124 11.4788 0.00000
125 11.7231 0.00000
126 11.7487 0.00000
127 11.8782 0.00000
128 11.9048 0.00000
k-point 20 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3278 2.00000
2 -45.3276 2.00000
3 -45.3216 2.00000
4 -45.3214 2.00000
5 -23.3766 2.00000
6 -23.3757 2.00000
7 -23.3753 2.00000
8 -23.3732 2.00000
9 -23.3725 2.00000
10 -23.3713 2.00000
11 -23.3664 2.00000
12 -23.3636 2.00000
13 -23.3549 2.00000
14 -23.3546 2.00000
15 -23.3526 2.00000
16 -23.3522 2.00000
17 -22.8157 2.00000
18 -22.8146 2.00000
19 -22.8109 2.00000
20 -22.7801 2.00000
21 -8.8692 2.00000
22 -8.8658 2.00000
23 -8.6807 2.00000
24 -8.6758 2.00000
25 -8.4211 2.00000
26 -8.4123 2.00000
27 -8.2460 2.00000
28 -8.2356 2.00000
29 -8.0519 2.00000
30 -8.0489 2.00000
31 -8.0337 2.00000
32 -8.0275 2.00000
33 -7.5721 2.00000
34 -7.5708 2.00000
35 -7.4668 2.00000
36 -7.4608 2.00000
37 -7.2625 2.00000
38 -7.2615 2.00000
39 -7.1378 2.00000
40 -7.1286 2.00000
41 -6.9132 2.00000
42 -6.9102 2.00000
43 -6.9064 2.00000
44 -6.8848 2.00000
45 -0.1444 2.00000
46 -0.1405 2.00000
47 -0.0029 2.00000
48 -0.0005 2.00000
49 0.3820 2.00000
50 0.3869 2.00000
51 0.5380 2.00000
52 0.5512 2.00000
53 0.9786 2.00000
54 0.9850 2.00000
55 1.0117 2.00000
56 1.0317 2.00000
57 1.2860 2.00000
58 1.2925 2.00000
59 1.4092 2.00000
60 1.4163 2.00000
61 1.6562 2.00000
62 1.6579 2.00000
63 1.8133 2.00000
64 1.8157 2.00000
65 1.9297 2.00000
66 1.9331 2.00000
67 2.2128 2.00000
68 2.2176 2.00000
69 2.3084 2.00000
70 2.3157 2.00000
71 2.5062 2.00000
72 2.5194 2.00000
73 2.8256 2.00000
74 2.8272 2.00000
75 2.8508 2.00000
76 2.8552 2.00000
77 2.9658 2.00000
78 2.9767 2.00000
79 3.4420 2.00000
80 3.4461 2.00000
81 5.3248 0.00000
82 5.3284 0.00000
83 6.0885 0.00000
84 6.1031 0.00000
85 6.1211 0.00000
86 6.1300 0.00000
87 6.2541 0.00000
88 6.2618 0.00000
89 6.6725 0.00000
90 6.6758 0.00000
91 6.7500 0.00000
92 6.7538 0.00000
93 7.5919 0.00000
94 7.5939 0.00000
95 7.7831 0.00000
96 7.7859 0.00000
97 8.4371 0.00000
98 8.4460 0.00000
99 8.5823 0.00000
100 8.5943 0.00000
101 8.7943 0.00000
102 8.8057 0.00000
103 9.0022 0.00000
104 9.0158 0.00000
105 9.1723 0.00000
106 9.1793 0.00000
107 9.3003 0.00000
108 9.3154 0.00000
109 9.3379 0.00000
110 9.3463 0.00000
111 9.8038 0.00000
112 9.8125 0.00000
113 10.0243 0.00000
114 10.0316 0.00000
115 10.1303 0.00000
116 10.1531 0.00000
117 10.3676 0.00000
118 10.3942 0.00000
119 10.4394 0.00000
120 10.4665 0.00000
121 11.3875 0.00000
122 11.4109 0.00000
123 11.4693 0.00000
124 11.4767 0.00000
125 11.4871 0.00000
126 11.5390 0.00000
127 11.7530 0.00000
128 11.7737 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
39.528 45.396 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.396 52.136 -0.002 -0.002 0.002 -0.002 -0.003 0.002
-0.002 -0.002 8.262 -0.000 -0.000 11.200 -0.001 -0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.001 11.205 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.205
-0.002 -0.002 11.200 -0.001 -0.000 15.201 -0.001 -0.000
-0.002 -0.003 -0.001 11.205 0.005 -0.001 15.208 0.006
0.002 0.002 -0.000 0.005 11.205 -0.000 0.006 15.208
total augmentation occupancy for first ion, spin component: 1
9.156 -4.926 -0.142 -0.250 0.132 0.054 0.101 -0.047
-4.926 3.029 0.126 0.217 -0.118 -0.044 -0.080 0.039
-0.142 0.126 3.788 -0.001 -0.031 -1.052 0.010 0.013
-0.250 0.217 -0.001 4.338 0.553 0.010 -1.353 -0.303
0.132 -0.118 -0.031 0.553 4.355 0.013 -0.303 -1.364
0.054 -0.044 -1.052 0.010 0.013 0.314 -0.004 -0.006
0.101 -0.080 0.010 -1.353 -0.303 -0.004 0.450 0.137
-0.047 0.039 0.013 -0.303 -1.364 -0.006 0.137 0.455
------------------------ 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 -3052.98682 -2962.98079 -3026.41987 0.00000 0.00000 2.77003
Hartree 685.30793 734.06257 694.25639 -0.00000 -0.00000 1.42536
E(xc) -591.85848 -591.69974 -591.78156 0.00000 0.00000 0.00759
Local -507.19453 -646.24661 -542.35206 0.00000 0.00000 -4.20720
n-local 708.31360 709.60312 709.50327 -0.13001 -0.05305 0.00175
augment -226.18743 -226.22813 -226.47618 -0.00000 0.00000 0.00048
Kinetic 2417.24905 2416.15273 2415.85954 0.09517 -0.05617 0.01912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0935449 -2.0737140 -2.1473360 0.0000000 0.0000000 0.0171193
in kB -6.6036737 -6.5411209 -6.7733471 0.0000000 0.0000000 0.0539996
external PRESSURE = -6.6393805 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
-----------------------------------------------------------------------------------------------
0.121E+02 -.132E+02 -.188E+02 -.123E+02 0.134E+02 0.189E+02 0.260E+00 -.226E+00 -.110E+00 0.169E-03 -.196E-03 -.695E-04
-.119E+02 0.132E+02 -.191E+02 0.121E+02 -.134E+02 0.192E+02 -.261E+00 0.223E+00 -.102E+00 -.590E-04 0.196E-03 -.181E-03
-.127E+02 -.133E+02 0.181E+02 0.130E+02 0.134E+02 -.182E+02 -.250E+00 -.208E+00 0.131E+00 -.161E-03 -.194E-03 0.843E-04
0.126E+02 0.130E+02 0.191E+02 -.128E+02 -.132E+02 -.192E+02 0.247E+00 0.229E+00 0.104E+00 0.497E-04 0.195E-03 0.176E-03
-.127E+02 0.133E+02 0.181E+02 0.130E+02 -.134E+02 -.182E+02 -.250E+00 0.208E+00 0.131E+00 -.161E-03 0.194E-03 0.843E-04
0.126E+02 -.130E+02 0.191E+02 -.128E+02 0.132E+02 -.192E+02 0.247E+00 -.229E+00 0.104E+00 0.497E-04 -.195E-03 0.176E-03
0.121E+02 0.132E+02 -.188E+02 -.123E+02 -.134E+02 0.189E+02 0.260E+00 0.226E+00 -.110E+00 0.169E-03 0.196E-03 -.695E-04
-.119E+02 -.132E+02 -.191E+02 0.121E+02 0.134E+02 0.192E+02 -.261E+00 -.223E+00 -.102E+00 -.590E-04 -.196E-03 -.181E-03
-.119E+02 0.105E-11 -.283E+02 0.119E+02 0.851E-14 0.287E+02 -.841E-01 0.000E+00 -.644E+00 0.350E-04 -.832E-13 -.114E-03
0.125E+02 -.235E-12 -.302E+02 -.126E+02 0.288E-14 0.304E+02 0.602E-01 0.000E+00 -.236E+00 -.378E-04 0.563E-13 -.909E-04
0.125E+02 0.661E-13 0.301E+02 -.126E+02 0.506E-14 -.304E+02 0.496E-01 0.000E+00 0.280E+00 -.311E-04 0.362E-13 0.545E-04
-.125E+02 0.817E-12 0.295E+02 0.126E+02 -.266E-14 -.297E+02 -.443E-01 0.000E+00 0.261E+00 0.312E-04 -.101E-12 0.122E-03
0.409E-01 -.203E+01 0.277E+01 -.382E-01 0.202E+01 -.272E+01 0.931E-04 0.489E-01 -.303E-01 -.146E-05 0.305E-04 -.262E-04
-.767E-02 0.172E+00 -.665E+00 -.802E-02 -.166E+00 0.626E+00 0.396E-02 -.294E-02 0.942E-02 -.897E-06 -.185E-04 0.273E-04
0.409E-01 0.203E+01 0.277E+01 -.382E-01 -.202E+01 -.272E+01 0.931E-04 -.489E-01 -.303E-01 -.146E-05 -.305E-04 -.262E-04
-.767E-02 -.172E+00 -.665E+00 -.802E-02 0.166E+00 0.626E+00 0.396E-02 0.294E-02 0.942E-02 -.897E-06 0.185E-04 0.273E-04
0.312E+02 0.863E-13 0.769E+01 -.308E+02 -.920E-14 -.772E+01 -.349E+00 0.000E+00 0.868E-01 -.539E-04 -.111E-12 -.125E-03
-.315E+02 0.375E-12 0.132E+02 0.312E+02 0.463E-14 -.131E+02 0.375E+00 0.000E+00 -.925E-01 0.747E-04 0.882E-13 -.161E-03
-.315E+02 0.123E-11 -.133E+02 0.311E+02 0.227E-13 0.132E+02 0.374E+00 0.000E+00 0.903E-01 0.497E-04 0.103E-12 0.179E-03
0.311E+02 0.123E-11 -.116E+02 -.307E+02 -.324E-13 0.116E+02 -.367E+00 0.000E+00 0.638E-01 -.575E-04 -.102E-12 0.115E-03
-----------------------------------------------------------------------------------------------
-.132E-01 0.906E-11 0.187E+00 -.355E-14 0.661E-14 -.213E-13 0.130E-01 0.173E-17 -.186E+00 0.358E-05 0.150E-12 0.125E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.033653 -0.018034 -0.009122
2.07020 4.67217 2.03869 -0.041144 0.023996 0.003011
5.65357 0.34851 1.49040 0.003252 -0.018294 0.048626
5.09654 9.69285 5.01949 0.009214 0.021917 0.018365
5.65357 4.67217 1.49040 0.003252 0.018294 0.048626
5.09654 5.36919 5.01949 0.009214 -0.021917 0.018365
1.51317 9.69285 5.56779 0.033653 0.018034 -0.009122
2.07020 0.34851 2.03869 -0.041144 -0.023996 0.003011
7.11856 2.51034 4.04833 -0.017831 -0.000000 -0.227427
3.63155 7.53102 0.45924 -0.005974 -0.000000 -0.001691
0.04818 7.53102 3.06986 -0.010963 -0.000000 0.021685
3.53519 2.51034 6.59895 0.014629 -0.000000 0.022019
0.00000 0.00000 3.52909 0.002794 0.038669 0.021475
3.58337 0.00000 0.00000 -0.011721 0.002635 -0.030179
0.00000 5.02068 3.52909 0.002794 -0.038669 0.021475
3.58337 5.02068 0.00000 -0.011721 -0.002635 -0.030179
0.35256 2.51034 0.08055 0.030402 -0.000000 0.053085
3.23081 7.53102 3.60964 -0.015938 -0.000000 -0.008194
6.81418 7.53102 6.97764 -0.013882 -0.000000 0.009764
3.93593 2.51034 3.44855 0.027459 -0.000000 0.026406
-----------------------------------------------------------------------------------
total drift: -0.000124 0.000000 0.000887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7710957983 eV
energy without entropy= -127.7710957983 energy(sigma->0) = -127.77109580
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.40852695 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -595.04450002 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -602.14689334 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -603.90242188 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.25909532 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.27979698 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.27779351 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.31777063 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.29443343 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.29838560 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.29125224 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.29365963 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.29469199 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.29406982 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.29464653 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.29409975 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -604.29511859 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -642.09183854 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.54062154 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.39439786 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.77099448 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.03704422 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07129076 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07354700 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07344386 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07350233 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07222065 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07259026 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07185447 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07217885 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07187971 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07199509 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07198725 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07202520 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.96556422 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.35677303 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.13041193 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.51646220 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.80663196 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84986788 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87030721 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87032179 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86164444 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86581046 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86377617 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86408342 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86350302 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86344490 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86327848 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86332907 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86346662 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 = -11.83292737
---------------------------------------------------
free energy TOTEN = -11.83292737 eV
energy without entropy = -11.83292737
----------------------------------------- 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 = -13.42082067
---------------------------------------------------
free energy TOTEN = -13.42082067 eV
energy without entropy = -13.42082067
----------------------------------------- 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 = -13.47728254
---------------------------------------------------
free energy TOTEN = -13.47728254 eV
energy without entropy = -13.47728254
----------------------------------------- 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 = -13.48460798
---------------------------------------------------
free energy TOTEN = -13.48460798 eV
energy without entropy = -13.48460798
----------------------------------------- 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 = -13.48571757
---------------------------------------------------
free energy TOTEN = -13.48571757 eV
energy without entropy = -13.48571757
----------------------------------------- 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 = -13.48587717
---------------------------------------------------
free energy TOTEN = -13.48587717 eV
energy without entropy = -13.48587717
----------------------------------------- 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 = -13.48590565
---------------------------------------------------
free energy TOTEN = -13.48590565 eV
energy without entropy = -13.48590565
----------------------------------------- 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 = -13.48591161
---------------------------------------------------
free energy TOTEN = -13.48591161 eV
energy without entropy = -13.48591161
----------------------------------------- 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 = -13.48591324
---------------------------------------------------
free energy TOTEN = -13.48591324 eV
energy without entropy = -13.48591324
----------------------------------------- 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 = -13.48591365
---------------------------------------------------
free energy TOTEN = -13.48591365 eV
energy without entropy = -13.48591365
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.972 -0.115 0.015
dielectric tensor component 1 : 10.609 -0.041 0.005
--------------------------------------------------------------------------------------------------------
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 = -11.77329440
---------------------------------------------------
free energy TOTEN = -11.77329440 eV
energy without entropy = -11.77329440
----------------------------------------- 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 = -13.08271345
---------------------------------------------------
free energy TOTEN = -13.08271345 eV
energy without entropy = -13.08271345
----------------------------------------- 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 = -13.12971110
---------------------------------------------------
free energy TOTEN = -13.12971110 eV
energy without entropy = -13.12971110
----------------------------------------- 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 = -13.13630547
---------------------------------------------------
free energy TOTEN = -13.13630547 eV
energy without entropy = -13.13630547
----------------------------------------- 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 = -13.13722889
---------------------------------------------------
free energy TOTEN = -13.13722889 eV
energy without entropy = -13.13722889
----------------------------------------- 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 = -13.13739057
---------------------------------------------------
free energy TOTEN = -13.13739057 eV
energy without entropy = -13.13739057
----------------------------------------- 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 = -13.13742216
---------------------------------------------------
free energy TOTEN = -13.13742216 eV
energy without entropy = -13.13742216
----------------------------------------- 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 = -13.13742965
---------------------------------------------------
free energy TOTEN = -13.13742965 eV
energy without entropy = -13.13742965
----------------------------------------- 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 = -13.13743175
---------------------------------------------------
free energy TOTEN = -13.13743175 eV
energy without entropy = -13.13743175
----------------------------------------- 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 = -13.13743236
---------------------------------------------------
free energy TOTEN = -13.13743236 eV
energy without entropy = -13.13743236
----------------------------------------- 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 = -13.13743255
---------------------------------------------------
free energy TOTEN = -13.13743255 eV
energy without entropy = -13.13743255
----------------------------------------- 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 = -13.13743262
---------------------------------------------------
free energy TOTEN = -13.13743262 eV
energy without entropy = -13.13743262
----------------------------------------- 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 = -13.13743263
---------------------------------------------------
free energy TOTEN = -13.13743263 eV
energy without entropy = -13.13743263
----------------------------------------- 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 = -13.13743265
---------------------------------------------------
free energy TOTEN = -13.13743265 eV
energy without entropy = -13.13743265
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.115 26.275 -0.113
dielectric tensor component 2 : -0.041 10.360 -0.040
--------------------------------------------------------------------------------------------------------
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 = -11.46903271
---------------------------------------------------
free energy TOTEN = -11.46903271 eV
energy without entropy = -11.46903271
----------------------------------------- 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 = -13.00158554
---------------------------------------------------
free energy TOTEN = -13.00158554 eV
energy without entropy = -13.00158554
----------------------------------------- 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 = -13.05471590
---------------------------------------------------
free energy TOTEN = -13.05471590 eV
energy without entropy = -13.05471590
----------------------------------------- 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 = -13.06124410
---------------------------------------------------
free energy TOTEN = -13.06124410 eV
energy without entropy = -13.06124410
----------------------------------------- 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 = -13.06227026
---------------------------------------------------
free energy TOTEN = -13.06227026 eV
energy without entropy = -13.06227026
----------------------------------------- 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 = -13.06242431
---------------------------------------------------
free energy TOTEN = -13.06242431 eV
energy without entropy = -13.06242431
----------------------------------------- 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 = -13.06245246
---------------------------------------------------
free energy TOTEN = -13.06245246 eV
energy without entropy = -13.06245246
----------------------------------------- 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 = -13.06245911
---------------------------------------------------
free energy TOTEN = -13.06245911 eV
energy without entropy = -13.06245911
----------------------------------------- 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 = -13.06246090
---------------------------------------------------
free energy TOTEN = -13.06246090 eV
energy without entropy = -13.06246090
----------------------------------------- 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 = -13.06246136
---------------------------------------------------
free energy TOTEN = -13.06246136 eV
energy without entropy = -13.06246136
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.015 -0.113 26.125
dielectric tensor component 3 : 0.005 -0.040 10.307
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.608786 0.000000 0.005402
0.000000 10.360495 0.000000
0.005374 0.000000 10.307066
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.83292737
---------------------------------------------------
free energy TOTEN = -11.83292737 eV
energy without entropy = -11.83292737
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60292E+00 rms(broyden)= 0.60262E+00
rms(prec ) = 0.79004E+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 = -13.42082067
---------------------------------------------------
free energy TOTEN = -13.42082067 eV
energy without entropy = -13.42082067
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30138E+00 rms(broyden)= 0.30135E+00
rms(prec ) = 0.37804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
1.7794
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34571690
-V(xc)+E(xc) XCENC = 0.24855947
PAW double counting = 1.41194924 -1.41246170
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.46003319
---------------------------------------------------
free energy TOTEN = -12.55770308 eV
energy without entropy = -12.55770308
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10344E+00 rms(broyden)= 0.10338E+00
rms(prec ) = 0.12184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0127
1.5933 2.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07702612
-V(xc)+E(xc) XCENC = 0.91914092
PAW double counting = 4.63512207 -4.63284423
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05637135
---------------------------------------------------
free energy TOTEN = -12.21197871 eV
energy without entropy = -12.21197871
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22900E-01 rms(broyden)= 0.22855E-01
rms(prec ) = 0.27379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
0.9947 1.7253 2.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23722105
-V(xc)+E(xc) XCENC = 1.29002146
PAW double counting = 5.73441289 -5.72869699
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16167942
---------------------------------------------------
free energy TOTEN = -12.10316310 eV
energy without entropy = -12.10316310
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13144E-01 rms(broyden)= 0.13095E-01
rms(prec ) = 0.14979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7356
2.6867 0.9892 1.8205 1.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27138428
-V(xc)+E(xc) XCENC = 1.33881957
PAW double counting = 5.57895170 -5.57326957
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16330070
---------------------------------------------------
free energy TOTEN = -12.09018328 eV
energy without entropy = -12.09018328
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60157E-02 rms(broyden)= 0.59889E-02
rms(prec ) = 0.62961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7445
2.6180 2.5321 1.4925 1.2128 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30019448
-V(xc)+E(xc) XCENC = 1.39645905
PAW double counting = 5.47280034 -5.46698795
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17564363
---------------------------------------------------
free energy TOTEN = -12.07356667 eV
energy without entropy = -12.07356667
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13765E-02 rms(broyden)= 0.13482E-02
rms(prec ) = 0.15364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
2.9718 2.3751 1.5807 1.5807 1.0255 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30341321
-V(xc)+E(xc) XCENC = 1.40300749
PAW double counting = 5.34939042 -5.34371643
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17746816
---------------------------------------------------
free energy TOTEN = -12.07219989 eV
energy without entropy = -12.07219989
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54282E-03 rms(broyden)= 0.52940E-03
rms(prec ) = 0.59413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
3.1887 2.5905 1.7725 1.2842 1.2842 0.9325 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30585727
-V(xc)+E(xc) XCENC = 1.40749642
PAW double counting = 5.33793503 -5.33227910
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17816565
---------------------------------------------------
free energy TOTEN = -12.07087057 eV
energy without entropy = -12.07087057
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49771E-03 rms(broyden)= 0.49441E-03
rms(prec ) = 0.52165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
3.1708 2.6097 2.1723 1.4730 1.4730 1.0351 0.9661 0.7071
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30631060
-V(xc)+E(xc) XCENC = 1.40808554
PAW double counting = 5.32871397 -5.32307529
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17814014
---------------------------------------------------
free energy TOTEN = -12.07072652 eV
energy without entropy = -12.07072652
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14936E-03 rms(broyden)= 0.14682E-03
rms(prec ) = 0.15936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
3.5261 2.7163 2.5013 1.7290 1.3485 1.3061 0.9972 0.8803 0.6861
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30612628
-V(xc)+E(xc) XCENC = 1.40795440
PAW double counting = 5.33646142 -5.33082094
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17823749
---------------------------------------------------
free energy TOTEN = -12.07076887 eV
energy without entropy = -12.07076887
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.73771E-04 rms(broyden)= 0.72860E-04
rms(prec ) = 0.74651E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6730
3.3396 2.7348 2.6095 1.6964 1.4906 1.3636 1.0259 0.8981 0.8981 0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30606036
-V(xc)+E(xc) XCENC = 1.40803180
PAW double counting = 5.33879796 -5.33315738
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17836812
---------------------------------------------------
free energy TOTEN = -12.07075610 eV
energy without entropy = -12.07075610
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28437E-04 rms(broyden)= 0.28024E-04
rms(prec ) = 0.30440E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
3.5177 2.8338 2.4599 1.8901 1.6559 1.3689 1.1758 0.9612 0.9612 0.7579
0.6438
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30604118
-V(xc)+E(xc) XCENC = 1.40795661
PAW double counting = 5.34022386 -5.33458267
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17832974
---------------------------------------------------
free energy TOTEN = -12.07077312 eV
energy without entropy = -12.07077312
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20837E-04 rms(broyden)= 0.20749E-04
rms(prec ) = 0.21301E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6463
3.8301 2.8877 2.5856 2.0980 1.6387 1.3652 1.1996 1.0093 1.0093 0.8578
0.7006 0.5733
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30603025
-V(xc)+E(xc) XCENC = 1.40795717
PAW double counting = 5.34033087 -5.33469021
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834189
---------------------------------------------------
free energy TOTEN = -12.07077431 eV
energy without entropy = -12.07077431
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.88733E-05 rms(broyden)= 0.88339E-05
rms(prec ) = 0.93028E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
3.6354 2.9616 2.6343 2.3021 1.7913 1.3892 1.3892 1.1244 0.9586 0.9586
0.7962 0.6777 0.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602759
-V(xc)+E(xc) XCENC = 1.40796191
PAW double counting = 5.34082740 -5.33518679
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834745
---------------------------------------------------
free energy TOTEN = -12.07077251 eV
energy without entropy = -12.07077251
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46128E-05 rms(broyden)= 0.45996E-05
rms(prec ) = 0.48316E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6040
3.6652 2.9928 2.6890 2.3858 1.8418 1.5511 1.3872 1.1844 1.0302 1.0302
0.8926 0.7362 0.6401 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602602
-V(xc)+E(xc) XCENC = 1.40795406
PAW double counting = 5.34076527 -5.33512473
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834303
---------------------------------------------------
free energy TOTEN = -12.07077444 eV
energy without entropy = -12.07077444
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48658E-05 rms(broyden)= 0.48608E-05
rms(prec ) = 0.49694E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5787
3.8474 3.0105 2.7505 2.4848 1.9337 1.7013 1.3820 1.3026 1.0355 0.9494
0.8897 0.7357 0.7021 0.5945 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602497
-V(xc)+E(xc) XCENC = 1.40795413
PAW double counting = 5.34078882 -5.33514834
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834418
---------------------------------------------------
free energy TOTEN = -12.07077454 eV
energy without entropy = -12.07077454
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28069E-05 rms(broyden)= 0.28047E-05
rms(prec ) = 0.28193E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
3.9336 3.0699 2.7480 2.4485 2.0082 1.7326 1.3589 1.3589 1.0325 1.0045
0.8600 0.8600 0.7773 0.6602 0.4822 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602487
-V(xc)+E(xc) XCENC = 1.40795526
PAW double counting = 5.34079984 -5.33515938
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834514
---------------------------------------------------
free energy TOTEN = -12.07077429 eV
energy without entropy = -12.07077429
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43350E-05 rms(broyden)= 0.43341E-05
rms(prec ) = 0.43633E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
3.9410 3.1117 2.7791 2.5071 2.0672 1.7071 1.3528 1.3528 1.0440 1.0013
0.8637 0.7253 0.7253 0.7202 0.6331 0.4392 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602465
-V(xc)+E(xc) XCENC = 1.40795513
PAW double counting = 5.34080354 -5.33516309
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834515
---------------------------------------------------
free energy TOTEN = -12.07077422 eV
energy without entropy = -12.07077422
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27828E-05 rms(broyden)= 0.27819E-05
rms(prec ) = 0.27919E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
3.9656 3.1171 2.7745 2.4948 2.0545 1.7097 1.3535 1.3535 1.0357 1.0097
0.8514 0.6793 0.6793 0.6552 0.6170 0.6170 0.3489 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602459
-V(xc)+E(xc) XCENC = 1.40795508
PAW double counting = 5.34079667 -5.33515624
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834527
---------------------------------------------------
free energy TOTEN = -12.07077434 eV
energy without entropy = -12.07077434
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41584E-05 rms(broyden)= 0.41577E-05
rms(prec ) = 0.41815E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
3.9664 3.1172 2.7768 2.5026 2.0369 1.7130 1.3500 1.3500 1.0218 1.0218
0.8452 0.6897 0.6844 0.6844 0.5515 0.5055 0.5055 0.3478 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602464
-V(xc)+E(xc) XCENC = 1.40795514
PAW double counting = 5.34079803 -5.33515760
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834515
---------------------------------------------------
free energy TOTEN = -12.07077422 eV
energy without entropy = -12.07077422
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29774E-05 rms(broyden)= 0.29764E-05
rms(prec ) = 0.29889E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
3.9532 3.1177 2.7731 2.5044 1.9902 1.7041 1.3447 1.3447 0.8620 0.8620
1.0183 1.0183 0.8662 0.7204 0.6388 0.4919 0.4919 0.4477 0.1317 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602460
-V(xc)+E(xc) XCENC = 1.40795512
PAW double counting = 5.34079548 -5.33515504
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834543
---------------------------------------------------
free energy TOTEN = -12.07077448 eV
energy without entropy = -12.07077448
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40589E-05 rms(broyden)= 0.40584E-05
rms(prec ) = 0.40805E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
3.9705 3.1200 2.7714 2.5098 1.9792 1.7065 1.3443 1.3443 0.8858 0.8858
1.0191 1.0191 0.8660 0.7190 0.6384 0.5041 0.5041 0.4623 0.0869 0.1533
0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602463
-V(xc)+E(xc) XCENC = 1.40795512
PAW double counting = 5.34079419 -5.33515375
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834531
---------------------------------------------------
free energy TOTEN = -12.07077439 eV
energy without entropy = -12.07077439
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31098E-05 rms(broyden)= 0.31093E-05
rms(prec ) = 0.31190E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
3.9711 3.1199 2.7713 2.5098 1.9795 1.7067 1.3443 1.3443 0.8852 0.8852
1.0191 1.0191 0.8659 0.7192 0.6389 0.5041 0.5041 0.4635 0.0175 0.0882
0.1550 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602461
-V(xc)+E(xc) XCENC = 1.40795516
PAW double counting = 5.34079523 -5.33515480
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834537
---------------------------------------------------
free energy TOTEN = -12.07077440 eV
energy without entropy = -12.07077440
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39928E-05 rms(broyden)= 0.39925E-05
rms(prec ) = 0.40115E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
3.9553 3.1185 2.7721 2.5056 1.9768 1.7033 1.3431 1.3431 1.0191 1.0191
0.9039 0.9039 0.8672 0.7191 0.6405 0.4963 0.4686 0.4686 0.4022 0.4022
0.3023 0.0864 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602465
-V(xc)+E(xc) XCENC = 1.40795515
PAW double counting = 5.34079341 -5.33515298
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834524
---------------------------------------------------
free energy TOTEN = -12.07077431 eV
energy without entropy = -12.07077431
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32246E-05 rms(broyden)= 0.32242E-05
rms(prec ) = 0.32327E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
4.0011 3.1131 2.8111 2.4663 1.9697 1.7294 1.1641 1.1641 1.3428 1.3428
0.9936 0.9936 1.0287 1.0020 0.8763 0.7450 0.6632 0.5061 0.3931 0.3931
0.0854 0.1592 0.3048 0.3048
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602468
-V(xc)+E(xc) XCENC = 1.40795517
PAW double counting = 5.34079117 -5.33515075
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834523
---------------------------------------------------
free energy TOTEN = -12.07077432 eV
energy without entropy = -12.07077432
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39120E-05 rms(broyden)= 0.39117E-05
rms(prec ) = 0.39242E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
4.2637 3.2007 2.8685 2.4927 2.1358 1.6285 1.6285 1.7263 1.3446 1.3446
0.8016 0.8016 0.9962 0.9962 0.8567 0.8567 0.7354 0.6465 0.4844 0.3661
0.3661 0.0853 0.1587 0.2958 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602474
-V(xc)+E(xc) XCENC = 1.40795538
PAW double counting = 5.34079100 -5.33515059
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834537
---------------------------------------------------
free energy TOTEN = -12.07077433 eV
energy without entropy = -12.07077433
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32820E-05 rms(broyden)= 0.32815E-05
rms(prec ) = 0.32883E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
4.0842 3.2542 2.8989 2.5581 2.3197 1.7130 1.4717 1.4717 1.0778 1.0778
1.1186 1.1186 0.9794 0.9794 0.7832 0.7832 0.8080 0.7161 0.6534 0.4982
0.3717 0.3717 0.0853 0.1585 0.3041 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602470
-V(xc)+E(xc) XCENC = 1.40795549
PAW double counting = 5.34078977 -5.33514935
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834555
---------------------------------------------------
free energy TOTEN = -12.07077434 eV
energy without entropy = -12.07077434
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37445E-05 rms(broyden)= 0.37441E-05
rms(prec ) = 0.37550E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
4.0617 3.2843 2.9280 2.5134 2.5134 1.2136 1.2136 1.7091 1.6070 1.4522
1.2059 1.1133 0.9481 0.9481 0.6878 0.6878 0.8262 0.7283 0.6668 0.5280
0.3640 0.3640 0.0853 0.1584 0.2124 0.3251 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602472
-V(xc)+E(xc) XCENC = 1.40795539
PAW double counting = 5.34078409 -5.33514366
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834534
---------------------------------------------------
free energy TOTEN = -12.07077423 eV
energy without entropy = -12.07077423
----------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33857E-05 rms(broyden)= 0.33853E-05
rms(prec ) = 0.33921E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
4.0662 3.2674 2.9179 2.5511 2.4537 1.2748 1.2748 1.7153 1.6079 1.4457
1.2069 1.1122 0.9502 0.9502 0.8338 0.6764 0.6764 0.7283 0.6648 0.5259
0.3645 0.3645 0.0853 0.1225 0.1585 0.3288 0.2283 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602475
-V(xc)+E(xc) XCENC = 1.40795540
PAW double counting = 5.34078336 -5.33514293
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834536
---------------------------------------------------
free energy TOTEN = -12.07077428 eV
energy without entropy = -12.07077428
----------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37286E-05 rms(broyden)= 0.37282E-05
rms(prec ) = 0.37381E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
4.1262 3.2767 2.9369 2.5117 2.5117 1.3213 1.3213 1.7511 1.6332 1.4208
1.2317 1.0882 0.9470 0.9470 0.6567 0.6567 0.8014 0.7227 0.6758 0.5337
0.3694 0.3694 0.2928 0.2928 0.0853 0.1577 0.1654 0.3153 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30602476
-V(xc)+E(xc) XCENC = 1.40795541
PAW double counting = 5.34078276 -5.33514232
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17834541
---------------------------------------------------
free energy TOTEN = -12.07077432 eV
energy without entropy = -12.07077432
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.190 -0.111 0.015
dielectric tensor component 1 : 9.974 -0.040 0.005
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.04421 0.00000 0.02041 ( -0.00206 0.00000 -0.00364)
0.00000 0.00354 0.00000 ( 0.00000 0.00033 0.00000)
0.02041 0.00000 -0.03296 ( -0.00364 0.00000 0.00064)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00139 0.00000 0.00064
0.00000 0.00011 0.00000
0.00064 0.00000 -0.00104
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.40510 0.05578 -2.13704 ( 0.82157 6.00000)
2.07020 4.67217 2.03869 -4.39762 0.05243 2.12624 ( 0.82151 6.00000)
5.65357 0.34851 1.49040 -4.39465 -0.04268 -2.13262 ( 0.82151 6.00000)
5.09654 9.69285 5.01949 -4.40201 -0.04344 2.14203 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 -4.39465 0.04268 -2.13262 ( 0.82151 6.00000)
5.09654 5.36919 5.01949 -4.40201 0.04344 2.14203 ( 0.82156 6.00000)
1.51317 9.69285 5.56779 -4.40510 -0.05578 -2.13704 ( 0.82157 6.00000)
2.07020 0.34851 2.03869 -4.39762 -0.05243 2.12624 ( 0.82151 6.00000)
7.11856 2.51034 4.04833 -1.95745 0.00000 -0.21928 ( 0.82220 6.00000)
3.63155 7.53102 0.45924 -1.96134 0.00000 0.20282 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -1.95699 0.00000 -0.20261 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -1.95655 0.00000 0.20256 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 8.04296 -0.03290 0.66839 ( -0.29239 12.00000)
3.58337 0.00000 0.00000 8.02536 -0.03747 -0.66599 ( -0.29220 12.00000)
0.00000 5.02068 3.52909 8.04296 0.03290 0.66839 ( -0.29239 12.00000)
3.58337 5.02068 0.00000 8.02536 0.03747 -0.66599 ( -0.29220 12.00000)
0.35256 2.51034 0.08055 2.67414 0.00000 -0.19788 ( 1.67544 10.00000)
3.23081 7.53102 3.60964 2.68973 0.00000 0.20383 ( 1.67369 10.00000)
6.81418 7.53102 6.97764 2.69414 0.00000 -0.20529 ( 1.67359 10.00000)
3.93593 2.51034 3.44855 2.68773 0.00000 0.21410 ( 1.67343 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14870 0.00000 0.00029
--------------------------------------------------------------------------------------------------------
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 = -11.77329434
---------------------------------------------------
free energy TOTEN = -11.77329434 eV
energy without entropy = -11.77329434
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60168E+00 rms(broyden)= 0.60113E+00
rms(prec ) = 0.79340E+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 = -13.08270963
---------------------------------------------------
free energy TOTEN = -13.08270963 eV
energy without entropy = -13.08270963
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30148E+00 rms(broyden)= 0.30139E+00
rms(prec ) = 0.37795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
1.7613
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34999101
-V(xc)+E(xc) XCENC = 0.24780177
PAW double counting = 1.39696030 -1.39756822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.08208753
---------------------------------------------------
free energy TOTEN = -12.18488468 eV
energy without entropy = -12.18488468
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10507E+00 rms(broyden)= 0.10498E+00
rms(prec ) = 0.12357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8868
1.5236 2.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06399184
-V(xc)+E(xc) XCENC = 0.89824091
PAW double counting = 4.65823981 -4.65608840
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.68296746
---------------------------------------------------
free energy TOTEN = -11.84656698 eV
energy without entropy = -11.84656698
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28647E-01 rms(broyden)= 0.28573E-01
rms(prec ) = 0.33770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
1.1105 1.7330 2.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21842327
-V(xc)+E(xc) XCENC = 1.23309112
PAW double counting = 5.74765872 -5.74249665
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76929254
---------------------------------------------------
free energy TOTEN = -11.74946263 eV
energy without entropy = -11.74946263
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14595E-01 rms(broyden)= 0.14531E-01
rms(prec ) = 0.16476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7362
2.6153 1.0693 1.3618 1.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26673577
-V(xc)+E(xc) XCENC = 1.31889696
PAW double counting = 5.63292488 -5.62743997
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.78219587
---------------------------------------------------
free energy TOTEN = -11.72454977 eV
energy without entropy = -11.72454977
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64215E-02 rms(broyden)= 0.63883E-02
rms(prec ) = 0.69630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
2.7283 2.3517 1.5021 1.1395 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29420379
-V(xc)+E(xc) XCENC = 1.37577904
PAW double counting = 5.47514065 -5.46950761
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79678499
---------------------------------------------------
free energy TOTEN = -11.70957669 eV
energy without entropy = -11.70957669
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18618E-02 rms(broyden)= 0.18322E-02
rms(prec ) = 0.20738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
2.9504 2.4457 1.5985 1.4211 1.0487 0.7651
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30079019
-V(xc)+E(xc) XCENC = 1.38758024
PAW double counting = 5.35468407 -5.34913005
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79804791
---------------------------------------------------
free energy TOTEN = -11.70570384 eV
energy without entropy = -11.70570384
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53181E-03 rms(broyden)= 0.51442E-03
rms(prec ) = 0.60765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
3.0780 2.4475 1.7568 1.3989 1.1137 0.8332 0.7066
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30336356
-V(xc)+E(xc) XCENC = 1.39206747
PAW double counting = 5.31873738 -5.31322288
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79904310
---------------------------------------------------
free energy TOTEN = -11.70482469 eV
energy without entropy = -11.70482469
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43545E-03 rms(broyden)= 0.43180E-03
rms(prec ) = 0.45352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
3.0936 2.2211 2.2211 1.3540 1.1510 1.1434 1.1434 0.6905
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30376671
-V(xc)+E(xc) XCENC = 1.39284328
PAW double counting = 5.31839955 -5.31288690
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79898008
---------------------------------------------------
free energy TOTEN = -11.70439086 eV
energy without entropy = -11.70439086
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16335E-03 rms(broyden)= 0.16203E-03
rms(prec ) = 0.20060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
3.3213 2.6658 2.4150 1.6052 1.4573 1.0462 1.0462 0.8353 0.6618
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30374579
-V(xc)+E(xc) XCENC = 1.39293459
PAW double counting = 5.32579153 -5.32027895
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79913059
---------------------------------------------------
free energy TOTEN = -11.70442920 eV
energy without entropy = -11.70442920
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37930E-04 rms(broyden)= 0.36977E-04
rms(prec ) = 0.40942E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
3.1004 2.5627 2.5627 1.6278 1.3520 1.2889 1.0169 1.0169 0.8470 0.6662
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30362249
-V(xc)+E(xc) XCENC = 1.39291367
PAW double counting = 5.32769929 -5.32218852
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79926991
---------------------------------------------------
free energy TOTEN = -11.70446795 eV
energy without entropy = -11.70446795
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35484E-04 rms(broyden)= 0.35284E-04
rms(prec ) = 0.40048E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
3.2433 2.6993 2.4426 1.7684 1.5073 1.3853 1.1210 0.9575 0.9575 0.7164
0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357571
-V(xc)+E(xc) XCENC = 1.39282342
PAW double counting = 5.32851190 -5.32300001
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79933014
---------------------------------------------------
free energy TOTEN = -11.70457053 eV
energy without entropy = -11.70457053
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10421E-04 rms(broyden)= 0.10271E-04
rms(prec ) = 0.11074E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6016
3.4980 2.7469 2.5430 2.1659 1.5504 1.3577 1.0967 1.0279 1.0279 0.9153
0.6845 0.6044
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357898
-V(xc)+E(xc) XCENC = 1.39284116
PAW double counting = 5.32830587 -5.32279445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79921600
---------------------------------------------------
free energy TOTEN = -11.70444241 eV
energy without entropy = -11.70444241
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.85506E-05 rms(broyden)= 0.84976E-05
rms(prec ) = 0.92911E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5952
3.4291 2.9195 2.5350 2.2941 1.7390 1.4291 1.2738 1.0831 1.0273 1.0062
0.7959 0.6655 0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357978
-V(xc)+E(xc) XCENC = 1.39284891
PAW double counting = 5.32846651 -5.32295526
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79926129
---------------------------------------------------
free energy TOTEN = -11.70448091 eV
energy without entropy = -11.70448091
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32172E-05 rms(broyden)= 0.31619E-05
rms(prec ) = 0.33630E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
3.5752 2.9417 2.4854 2.3012 1.8052 1.4131 1.3887 1.0407 1.0150 1.0150
0.8095 0.6700 0.5850 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357813
-V(xc)+E(xc) XCENC = 1.39284015
PAW double counting = 5.32841712 -5.32290608
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79920869
---------------------------------------------------
free energy TOTEN = -11.70443563 eV
energy without entropy = -11.70443563
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37984E-05 rms(broyden)= 0.37921E-05
rms(prec ) = 0.41880E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
3.6454 2.9574 2.4647 2.3673 1.8876 1.4437 1.4437 1.0667 1.0667 0.8880
0.7644 0.7644 0.7452 0.6267 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357847
-V(xc)+E(xc) XCENC = 1.39284135
PAW double counting = 5.32843016 -5.32291916
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79926180
---------------------------------------------------
free energy TOTEN = -11.70448792 eV
energy without entropy = -11.70448792
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21427E-05 rms(broyden)= 0.21355E-05
rms(prec ) = 0.22769E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
3.6361 2.9850 2.5817 2.3597 1.8572 1.4701 1.4701 1.0627 1.0627 0.9665
0.8256 0.8256 0.8016 0.6619 0.5399 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357874
-V(xc)+E(xc) XCENC = 1.39284200
PAW double counting = 5.32842550 -5.32291455
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79925604
---------------------------------------------------
free energy TOTEN = -11.70448184 eV
energy without entropy = -11.70448184
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30085E-05 rms(broyden)= 0.30056E-05
rms(prec ) = 0.31901E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
3.7207 2.9976 2.6098 2.3751 1.8907 1.4759 1.4759 1.0824 1.0824 0.9365
0.9365 0.9293 0.8047 0.6651 0.5590 0.3547 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357859
-V(xc)+E(xc) XCENC = 1.39284169
PAW double counting = 5.32842767 -5.32291672
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79924363
---------------------------------------------------
free energy TOTEN = -11.70446958 eV
energy without entropy = -11.70446958
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22813E-05 rms(broyden)= 0.22760E-05
rms(prec ) = 0.23261E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
3.8143 3.0057 2.6061 2.3710 1.9341 1.4929 1.4929 0.9826 0.9826 1.0788
1.0788 0.9468 0.7896 0.6581 0.4778 0.4778 0.3929 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357875
-V(xc)+E(xc) XCENC = 1.39284224
PAW double counting = 5.32842772 -5.32291679
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79925334
---------------------------------------------------
free energy TOTEN = -11.70447892 eV
energy without entropy = -11.70447892
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26084E-05 rms(broyden)= 0.26067E-05
rms(prec ) = 0.26899E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
3.8808 3.0190 2.5440 2.4523 1.9541 1.6116 1.4377 1.0585 1.0585 1.0933
1.0933 0.9670 0.8039 0.6645 0.5489 0.4708 0.4708 0.2893 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357880
-V(xc)+E(xc) XCENC = 1.39284258
PAW double counting = 5.32842811 -5.32291720
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79925615
---------------------------------------------------
free energy TOTEN = -11.70448146 eV
energy without entropy = -11.70448146
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26237E-05 rms(broyden)= 0.26220E-05
rms(prec ) = 0.26664E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
4.0004 3.0310 2.5618 2.4081 2.0657 1.6984 1.4067 1.2314 1.0479 1.0479
1.0500 0.9501 0.7563 0.6521 0.5506 0.5506 0.4791 0.3134 0.1341 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357864
-V(xc)+E(xc) XCENC = 1.39284258
PAW double counting = 5.32842469 -5.32291380
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79923762
---------------------------------------------------
free energy TOTEN = -11.70446278 eV
energy without entropy = -11.70446278
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25887E-05 rms(broyden)= 0.25872E-05
rms(prec ) = 0.26437E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
3.9865 3.0301 2.5821 2.4099 2.0552 1.7055 1.4213 1.2182 1.0139 1.0139
1.0637 0.9501 0.7587 0.6502 0.5674 0.5674 0.4497 0.0793 0.3284 0.1300
0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357867
-V(xc)+E(xc) XCENC = 1.39284277
PAW double counting = 5.32842567 -5.32291476
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79924842
---------------------------------------------------
free energy TOTEN = -11.70447341 eV
energy without entropy = -11.70447341
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 24.444 0.000
dielectric tensor component 2 : -0.000 9.708 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00043 0.01816 0.00119 ( -0.00002 0.00072 -0.00000)
0.01814 -0.00064 -0.21395 ( 0.00072 0.00004 0.01607)
0.00120 -0.21393 0.00080 ( -0.00000 0.01607 0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00001 0.00057 0.00004
0.00057 -0.00002 -0.00675
0.00004 -0.00675 0.00003
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.08183 -2.13275 0.00479 ( 0.82157 6.00000)
2.07020 4.67217 2.03869 0.09892 -2.12773 -0.01430 ( 0.82151 6.00000)
5.65357 0.34851 1.49040 -0.04614 -2.12601 0.02480 ( 0.82151 6.00000)
5.09654 9.69285 5.01949 -0.06684 -2.13538 0.00134 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 0.04618 -2.12593 -0.02493 ( 0.82151 6.00000)
5.09654 5.36919 5.01949 0.06684 -2.13552 -0.00153 ( 0.82156 6.00000)
1.51317 9.69285 5.56779 -0.08191 -2.13268 -0.00464 ( 0.82157 6.00000)
2.07020 0.34851 2.03869 -0.09888 -2.12786 0.01446 ( 0.82151 6.00000)
7.11856 2.51034 4.04833 0.00002 -6.32428 -0.00010 ( 0.82220 6.00000)
3.63155 7.53102 0.45924 -0.00003 -6.42327 -0.00005 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -0.00000 -6.44484 0.00000 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 0.00002 -6.48884 0.00005 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.05947 7.95501 0.89245 ( -0.29239 12.00000)
3.58337 0.00000 0.00000 -0.07160 8.04488 -0.85434 ( -0.29220 12.00000)
0.00000 5.02068 3.52909 0.05944 7.95507 -0.89231 ( -0.29239 12.00000)
3.58337 5.02068 0.00000 0.07163 8.04488 0.85440 ( -0.29220 12.00000)
0.35256 2.51034 0.08055 -0.00003 2.69265 0.00009 ( 1.67544 10.00000)
3.23081 7.53102 3.60964 0.00000 2.68794 0.00006 ( 1.67369 10.00000)
6.81418 7.53102 6.97764 0.00004 2.68791 -0.00010 ( 1.67359 10.00000)
3.93593 2.51034 3.44855 -0.00000 2.71429 -0.00006 ( 1.67343 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00002 0.05754 0.00008
--------------------------------------------------------------------------------------------------------
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 = -11.46903271
---------------------------------------------------
free energy TOTEN = -11.46903271 eV
energy without entropy = -11.46903271
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60494E+00 rms(broyden)= 0.60464E+00
rms(prec ) = 0.81468E+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 = -13.00158554
---------------------------------------------------
free energy TOTEN = -13.00158554 eV
energy without entropy = -13.00158554
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29986E+00 rms(broyden)= 0.29983E+00
rms(prec ) = 0.37908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6776
1.6776
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36499423
-V(xc)+E(xc) XCENC = 0.24886401
PAW double counting = 1.44121921 -1.44235748
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90698462
---------------------------------------------------
free energy TOTEN = -12.02425311 eV
energy without entropy = -12.02425311
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11138E+00 rms(broyden)= 0.11134E+00
rms(prec ) = 0.13115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
1.3683 2.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03730959
-V(xc)+E(xc) XCENC = 0.84895132
PAW double counting = 4.77490292 -4.77330359
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51004325
---------------------------------------------------
free energy TOTEN = -11.69680219 eV
energy without entropy = -11.69680219
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39151E-01 rms(broyden)= 0.39125E-01
rms(prec ) = 0.46174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
1.2304 1.5835 2.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21592742
-V(xc)+E(xc) XCENC = 1.17022920
PAW double counting = 6.03863883 -6.03421098
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.55975141
---------------------------------------------------
free energy TOTEN = -11.60102177 eV
energy without entropy = -11.60102177
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16703E-01 rms(broyden)= 0.16671E-01
rms(prec ) = 0.18641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7333
1.1983 1.1983 2.4249 2.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28445154
-V(xc)+E(xc) XCENC = 1.30252564
PAW double counting = 5.93693222 -5.93167930
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58572971
---------------------------------------------------
free energy TOTEN = -11.56240269 eV
energy without entropy = -11.56240269
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.65488E-02 rms(broyden)= 0.65282E-02
rms(prec ) = 0.71876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
2.5991 2.4763 1.4844 1.0997 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30897869
-V(xc)+E(xc) XCENC = 1.35979950
PAW double counting = 5.63422030 -5.62876225
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60354127
---------------------------------------------------
free energy TOTEN = -11.54726241 eV
energy without entropy = -11.54726241
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15693E-02 rms(broyden)= 0.15501E-02
rms(prec ) = 0.17935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6846
3.0312 2.2784 1.6665 1.1934 1.1537 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31851968
-V(xc)+E(xc) XCENC = 1.37395161
PAW double counting = 5.48487887 -5.47948642
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60363979
---------------------------------------------------
free energy TOTEN = -11.54281541 eV
energy without entropy = -11.54281541
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57030E-03 rms(broyden)= 0.56052E-03
rms(prec ) = 0.61732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
3.1124 2.3641 1.8646 1.2724 1.2724 0.9701 0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32219967
-V(xc)+E(xc) XCENC = 1.38005139
PAW double counting = 5.45615702 -5.45077677
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60428596
---------------------------------------------------
free energy TOTEN = -11.54105398 eV
energy without entropy = -11.54105398
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47290E-03 rms(broyden)= 0.47073E-03
rms(prec ) = 0.49839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
3.0788 2.4426 2.4426 1.4978 1.3097 1.0879 0.9740 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32203531
-V(xc)+E(xc) XCENC = 1.38005881
PAW double counting = 5.45277637 -5.44740521
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60447760
---------------------------------------------------
free energy TOTEN = -11.54108293 eV
energy without entropy = -11.54108293
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18573E-03 rms(broyden)= 0.18487E-03
rms(prec ) = 0.20071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6837
3.3480 2.7096 2.4254 1.6686 1.3850 1.0541 1.0541 0.8375 0.6712
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32186641
-V(xc)+E(xc) XCENC = 1.37999505
PAW double counting = 5.46492717 -5.45955396
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60463007
---------------------------------------------------
free energy TOTEN = -11.54112822 eV
energy without entropy = -11.54112822
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57310E-04 rms(broyden)= 0.56798E-04
rms(prec ) = 0.60544E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6187
3.1917 2.6476 2.5538 1.7031 1.3670 1.2057 1.0304 1.0304 0.7988 0.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32178450
-V(xc)+E(xc) XCENC = 1.38000293
PAW double counting = 5.46342827 -5.45805850
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473598
---------------------------------------------------
free energy TOTEN = -11.54114778 eV
energy without entropy = -11.54114778
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32906E-04 rms(broyden)= 0.32742E-04
rms(prec ) = 0.34742E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
3.3000 2.7201 2.5004 1.7981 1.4917 1.2765 1.0630 1.0630 0.8721 0.7024
0.5796
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174139
-V(xc)+E(xc) XCENC = 1.37993234
PAW double counting = 5.46468652 -5.45931607
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60472758
---------------------------------------------------
free energy TOTEN = -11.54116619 eV
energy without entropy = -11.54116619
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13564E-04 rms(broyden)= 0.13475E-04
rms(prec ) = 0.14256E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
3.6268 2.8220 2.4726 2.0016 1.5707 1.2206 1.2206 1.0585 0.8893 0.8893
0.6867 0.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174412
-V(xc)+E(xc) XCENC = 1.37994186
PAW double counting = 5.46464731 -5.45927715
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473531
---------------------------------------------------
free energy TOTEN = -11.54116740 eV
energy without entropy = -11.54116740
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12961E-04 rms(broyden)= 0.12944E-04
rms(prec ) = 0.13749E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
3.5876 2.9637 2.5367 2.3416 1.7553 1.4299 1.2042 1.0859 0.9711 0.9711
0.7658 0.6577 0.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174428
-V(xc)+E(xc) XCENC = 1.37994984
PAW double counting = 5.46489628 -5.45952633
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473684
---------------------------------------------------
free energy TOTEN = -11.54116133 eV
energy without entropy = -11.54116133
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27394E-05 rms(broyden)= 0.27173E-05
rms(prec ) = 0.28779E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
3.3777 3.0336 2.6651 2.3642 1.7869 1.4751 1.1930 1.1439 0.9976 0.9976
0.8376 0.6934 0.5936 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174341
-V(xc)+E(xc) XCENC = 1.37994029
PAW double counting = 5.46483285 -5.45946314
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473240
---------------------------------------------------
free energy TOTEN = -11.54116581 eV
energy without entropy = -11.54116581
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60253E-05 rms(broyden)= 0.60235E-05
rms(prec ) = 0.63581E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
3.5166 3.0223 2.6681 2.4039 1.8670 1.5803 1.2938 1.1441 0.9998 0.9998
0.8528 0.7135 0.6582 0.5256 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174262
-V(xc)+E(xc) XCENC = 1.37993862
PAW double counting = 5.46479600 -5.45942632
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473216
---------------------------------------------------
free energy TOTEN = -11.54116648 eV
energy without entropy = -11.54116648
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23041E-05 rms(broyden)= 0.22982E-05
rms(prec ) = 0.24167E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
3.5351 3.0337 2.6853 2.3878 1.8744 1.5888 1.2932 1.1534 1.0047 1.0047
0.8416 0.6714 0.6316 0.6316 0.4003 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174260
-V(xc)+E(xc) XCENC = 1.37993974
PAW double counting = 5.46478323 -5.45941357
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473631
---------------------------------------------------
free energy TOTEN = -11.54116952 eV
energy without entropy = -11.54116952
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44134E-05 rms(broyden)= 0.44113E-05
rms(prec ) = 0.46271E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
3.6213 3.0392 2.6626 2.4053 1.9347 1.6028 1.3025 1.1491 0.9984 0.9984
0.8495 0.6824 0.5675 0.5675 0.4583 0.4583 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174264
-V(xc)+E(xc) XCENC = 1.37993995
PAW double counting = 5.46478558 -5.45941592
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473292
---------------------------------------------------
free energy TOTEN = -11.54116595 eV
energy without entropy = -11.54116595
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22842E-05 rms(broyden)= 0.22810E-05
rms(prec ) = 0.23399E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
3.6223 3.0393 2.6624 2.4053 1.9355 1.6029 1.3023 1.1493 0.9985 0.9985
0.8498 0.6825 0.5693 0.5693 0.4554 0.4554 0.0038 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174268
-V(xc)+E(xc) XCENC = 1.37994027
PAW double counting = 5.46478419 -5.45941454
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473604
---------------------------------------------------
free energy TOTEN = -11.54116880 eV
energy without entropy = -11.54116880
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39494E-05 rms(broyden)= 0.39485E-05
rms(prec ) = 0.41399E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
3.6167 3.0420 2.6681 2.4195 1.9318 1.6039 1.3076 1.1461 0.9959 0.9959
0.8669 0.7001 0.6303 0.5042 0.4250 0.4250 0.3476 0.0016 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174268
-V(xc)+E(xc) XCENC = 1.37994027
PAW double counting = 5.46478444 -5.45941480
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473241
---------------------------------------------------
free energy TOTEN = -11.54116518 eV
energy without entropy = -11.54116518
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25657E-05 rms(broyden)= 0.25639E-05
rms(prec ) = 0.26782E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
3.6126 3.0470 2.6843 2.4122 1.9201 1.6154 1.3138 1.1487 1.0020 1.0020
0.8488 0.6808 0.5865 0.5865 0.3400 0.3400 0.3355 0.0017 0.1651 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174266
-V(xc)+E(xc) XCENC = 1.37994027
PAW double counting = 5.46478146 -5.45941182
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473658
---------------------------------------------------
free energy TOTEN = -11.54116933 eV
energy without entropy = -11.54116933
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38341E-05 rms(broyden)= 0.38328E-05
rms(prec ) = 0.40093E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
3.6112 3.0484 2.6877 2.4110 1.9216 1.6143 1.3148 1.1467 1.0011 1.0011
0.8482 0.6796 0.5885 0.5885 0.3534 0.3534 0.3467 0.0517 0.0017 0.1654
0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174260
-V(xc)+E(xc) XCENC = 1.37994023
PAW double counting = 5.46478099 -5.45941134
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473434
---------------------------------------------------
free energy TOTEN = -11.54116707 eV
energy without entropy = -11.54116707
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29530E-05 rms(broyden)= 0.29519E-05
rms(prec ) = 0.30263E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
3.5923 3.0340 2.7049 2.4123 1.9132 1.6498 1.3388 1.1526 1.0066 1.0066
0.8357 0.6506 0.6404 0.6404 0.6106 0.6106 0.3819 0.3953 0.1730 0.1730
0.0053 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174260
-V(xc)+E(xc) XCENC = 1.37994023
PAW double counting = 5.46478102 -5.45941138
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473730
---------------------------------------------------
free energy TOTEN = -11.54117002 eV
energy without entropy = -11.54117002
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37970E-05 rms(broyden)= 0.37957E-05
rms(prec ) = 0.39568E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
3.5927 3.0344 2.7051 2.4123 1.9121 1.6497 1.3389 1.1525 1.0064 1.0064
0.8358 0.6517 0.6397 0.6397 0.6104 0.6104 0.3753 0.3956 0.1729 0.1729
0.0110 0.0017 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174264
-V(xc)+E(xc) XCENC = 1.37994031
PAW double counting = 5.46477854 -5.45940890
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473607
---------------------------------------------------
free energy TOTEN = -11.54116876 eV
energy without entropy = -11.54116876
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30440E-05 rms(broyden)= 0.30430E-05
rms(prec ) = 0.31303E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
3.6072 3.0412 2.6993 2.4114 1.9380 1.6535 1.3387 1.1556 1.0062 1.0062
0.8392 0.6568 0.6568 0.6324 0.5922 0.5922 0.3944 0.2041 0.2041 0.1734
0.1734 0.0683 0.0057 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174264
-V(xc)+E(xc) XCENC = 1.37994031
PAW double counting = 5.46477870 -5.45940904
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473730
---------------------------------------------------
free energy TOTEN = -11.54116999 eV
energy without entropy = -11.54116999
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38120E-05 rms(broyden)= 0.38112E-05
rms(prec ) = 0.39727E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
3.6542 3.0407 2.7091 2.4107 1.9607 1.6625 1.3422 1.1653 1.0045 1.0045
0.8418 0.6912 0.6912 0.6302 0.5195 0.5195 0.3840 0.3973 0.2972 0.2972
0.1739 0.1739 0.0383 0.0057 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174263
-V(xc)+E(xc) XCENC = 1.37994031
PAW double counting = 5.46477910 -5.45940945
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473618
---------------------------------------------------
free energy TOTEN = -11.54116884 eV
energy without entropy = -11.54116884
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31031E-05 rms(broyden)= 0.31018E-05
rms(prec ) = 0.32047E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
3.6613 3.0375 2.7139 2.4080 1.9598 1.6646 1.3444 1.1657 1.0028 1.0028
0.8379 0.7052 0.7052 0.6226 0.5285 0.5285 0.4197 0.3956 0.3301 0.3301
0.1737 0.1737 0.0964 0.0385 0.0057 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174266
-V(xc)+E(xc) XCENC = 1.37994044
PAW double counting = 5.46477914 -5.45940949
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473754
---------------------------------------------------
free energy TOTEN = -11.54117010 eV
energy without entropy = -11.54117010
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37964E-05 rms(broyden)= 0.37956E-05
rms(prec ) = 0.39549E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9638
3.6622 3.0386 2.7146 2.4039 1.9730 1.6637 1.3460 1.1644 1.0019 1.0019
0.8379 0.7074 0.7074 0.6353 0.4402 0.5252 0.5252 0.3614 0.3614 0.3978
0.1739 0.1739 0.0387 0.0802 0.0802 0.0057 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174268
-V(xc)+E(xc) XCENC = 1.37994048
PAW double counting = 5.46477925 -5.45940960
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473419
---------------------------------------------------
free energy TOTEN = -11.54116673 eV
energy without entropy = -11.54116673
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31615E-05 rms(broyden)= 0.31606E-05
rms(prec ) = 0.32628E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9315
3.6427 3.0394 2.7152 2.4051 1.9671 1.6621 1.3471 1.1595 1.0038 1.0038
0.8394 0.6813 0.6813 0.6451 0.5394 0.5394 0.3912 0.3960 0.3447 0.3447
0.1667 0.1744 0.1744 0.1249 0.0387 0.0481 0.0057 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174269
-V(xc)+E(xc) XCENC = 1.37994049
PAW double counting = 5.46477910 -5.45940947
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473798
---------------------------------------------------
free energy TOTEN = -11.54117054 eV
energy without entropy = -11.54117054
----------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38618E-05 rms(broyden)= 0.38605E-05
rms(prec ) = 0.40312E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
3.7040 3.0425 2.7189 2.4127 1.9633 1.6671 1.3487 1.1562 1.0033 1.0033
0.8009 0.7344 0.7344 0.6221 0.5225 0.5225 0.3966 0.3138 0.3138 0.3567
0.3567 0.1729 0.1729 0.0619 0.0926 0.0755 0.0386 0.0057 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174268
-V(xc)+E(xc) XCENC = 1.37994047
PAW double counting = 5.46477894 -5.45940930
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473511
---------------------------------------------------
free energy TOTEN = -11.54116768 eV
energy without entropy = -11.54116768
----------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33550E-05 rms(broyden)= 0.33543E-05
rms(prec ) = 0.34767E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
3.6689 3.0487 2.7278 2.3999 1.9722 1.6639 1.3459 1.1559 1.0042 1.0042
0.8224 0.6949 0.6949 0.6378 0.5348 0.5348 0.3745 0.3941 0.3410 0.3410
0.2076 0.2076 0.1086 0.1711 0.1711 0.0386 0.0977 0.0794 0.0017 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174270
-V(xc)+E(xc) XCENC = 1.37994059
PAW double counting = 5.46478002 -5.45941038
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473825
---------------------------------------------------
free energy TOTEN = -11.54117071 eV
energy without entropy = -11.54117071
----------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39539E-05 rms(broyden)= 0.39533E-05
rms(prec ) = 0.41234E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
3.6629 3.0490 2.7275 2.4017 1.9704 1.6636 1.3461 1.1556 1.0039 1.0039
0.8261 0.6832 0.6832 0.6423 0.5395 0.5395 0.3930 0.3303 0.3306 0.3306
0.2400 0.1574 0.1574 0.1711 0.1711 0.0420 0.0386 0.0057 0.0017 0.0950
0.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174269
-V(xc)+E(xc) XCENC = 1.37994053
PAW double counting = 5.46477920 -5.45940956
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473380
---------------------------------------------------
free energy TOTEN = -11.54116632 eV
energy without entropy = -11.54116632
----------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35517E-05 rms(broyden)= 0.35509E-05
rms(prec ) = 0.36923E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
3.6627 3.0463 2.7198 2.4077 1.9657 1.6650 1.3454 1.1567 1.0066 1.0066
0.8245 0.6705 0.6705 0.6451 0.5418 0.5418 0.3500 0.3500 0.3928 0.2442
0.2442 0.3061 0.3061 0.0757 0.1700 0.1700 0.0386 0.0785 0.0987 0.0384
0.0017 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174269
-V(xc)+E(xc) XCENC = 1.37994055
PAW double counting = 5.46477973 -5.45941009
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473724
---------------------------------------------------
free energy TOTEN = -11.54116974 eV
energy without entropy = -11.54116974
----------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40304E-05 rms(broyden)= 0.40295E-05
rms(prec ) = 0.42187E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8134
3.6485 3.0463 2.7171 2.4150 1.9578 1.6637 1.3412 1.1591 1.0086 1.0086
0.8328 0.6510 0.6245 0.6245 0.5940 0.5940 0.3024 0.2539 0.2539 0.3868
0.2537 0.2537 0.2697 0.2697 0.0843 0.0386 0.1683 0.1683 0.0708 0.0708
0.1043 0.0057 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174266
-V(xc)+E(xc) XCENC = 1.37994054
PAW double counting = 5.46477999 -5.45941035
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473520
---------------------------------------------------
free energy TOTEN = -11.54116768 eV
energy without entropy = -11.54116768
----------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38341E-05 rms(broyden)= 0.38335E-05
rms(prec ) = 0.40018E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8000
3.6331 3.0485 2.7159 2.4118 1.9559 1.6632 1.3376 1.1679 1.0105 1.0105
0.8446 0.6805 0.6234 0.6234 0.3762 0.3762 0.4846 0.4846 0.4018 0.4018
0.3980 0.2847 0.2847 0.1629 0.0828 0.0386 0.1722 0.1722 0.0759 0.0759
0.0963 0.0963 0.0057 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32174264
-V(xc)+E(xc) XCENC = 1.37994050
PAW double counting = 5.46477852 -5.45940888
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60473382
---------------------------------------------------
free energy TOTEN = -11.54116632 eV
energy without entropy = -11.54116632
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.015 -0.113 24.105
dielectric tensor component 3 : 0.005 -0.040 9.588
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.03842 0.00000 0.03772 ( -0.00005 0.00000 -0.00049)
0.00000 -0.00900 0.00000 ( 0.00000 0.00825 0.00000)
0.03773 0.00000 0.12350 ( -0.00049 0.00000 -0.00298)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00121 0.00000 0.00119
0.00000 -0.00028 0.00000
0.00119 0.00000 0.00390
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06094 0.05576 -4.14532 ( 0.82157 6.00000)
2.07020 4.67217 2.03869 2.07212 -0.05766 -4.15900 ( 0.82151 6.00000)
5.65357 0.34851 1.49040 -2.06868 -0.04842 -4.16093 ( 0.82151 6.00000)
5.09654 9.69285 5.01949 2.05243 0.04434 -4.14738 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 -2.06868 0.04842 -4.16093 ( 0.82151 6.00000)
5.09654 5.36919 5.01949 2.05243 -0.04434 -4.14738 ( 0.82156 6.00000)
1.51317 9.69285 5.56779 -2.06094 -0.05576 -4.14532 ( 0.82157 6.00000)
2.07020 0.34851 2.03869 2.07212 0.05766 -4.15900 ( 0.82151 6.00000)
7.11856 2.51034 4.04833 0.01133 0.00000 -2.26434 ( 0.82220 6.00000)
3.63155 7.53102 0.45924 -0.01857 0.00000 -2.20610 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01951 0.00000 -2.20829 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -0.02643 0.00000 -2.20936 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.85262 -1.07176 7.82296 ( -0.29239 12.00000)
3.58337 0.00000 0.00000 0.85451 1.11366 7.78626 ( -0.29220 12.00000)
0.00000 5.02068 3.52909 -0.85262 1.07176 7.82296 ( -0.29239 12.00000)
3.58337 5.02068 0.00000 0.85451 -1.11366 7.78626 ( -0.29220 12.00000)
0.35256 2.51034 0.08055 -0.21057 0.00000 2.73806 ( 1.67544 10.00000)
3.23081 7.53102 3.60964 0.22385 0.00000 2.72979 ( 1.67369 10.00000)
6.81418 7.53102 6.97764 -0.22372 0.00000 2.72770 ( 1.67359 10.00000)
3.93593 2.51034 3.44855 0.23073 0.00000 2.73245 ( 1.67343 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00024 0.00000 0.03307
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.973872 0.000000 0.005423
0.000000 9.708392 0.000000
0.005395 0.000000 9.587577
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.973872 0.000000 0.005423
0.000000 9.708392 0.000000
0.005395 0.000000 9.587577
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.04421 0.00354 -0.03296 0.00000 0.00000 0.02041
y 0.00000 0.00000 0.00000 0.01814 -0.21393 0.00000
z 0.03842 -0.00900 0.12350 0.00000 0.00000 0.03772
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00139 0.00011 -0.00104 0.00000 0.00000 0.00064
y 0.00000 0.00000 0.00000 0.00057 -0.00675 0.00000
z 0.00121 -0.00028 0.00390 0.00000 0.00000 0.00119
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.39767 0.05578 -2.13705
2 0.08187 -2.13559 0.00471
3 -2.06093 0.05576 -4.14698
ion 2
1 -4.39019 0.05243 2.12623
2 0.09890 -2.13067 -0.01438
3 2.07213 -0.05766 -4.16065
ion 3
1 -4.38721 -0.04268 -2.13264
2 -0.04616 -2.12885 0.02487
3 -2.06867 -0.04842 -4.16259
ion 4
1 -4.39457 -0.04344 2.14202
2 -0.06684 -2.13832 0.00144
3 2.05245 0.04434 -4.14904
ion 5
1 -4.38721 0.04268 -2.13264
2 0.04616 -2.12885 -0.02487
3 -2.06867 0.04842 -4.16259
ion 6
1 -4.39457 0.04344 2.14202
2 0.06684 -2.13832 -0.00144
3 2.05245 -0.04434 -4.14904
ion 7
1 -4.39767 -0.05578 -2.13705
2 -0.08187 -2.13559 -0.00471
3 -2.06093 -0.05576 -4.14698
ion 8
1 -4.39019 -0.05243 2.12623
2 -0.09890 -2.13067 0.01438
3 2.07213 0.05766 -4.16065
ion 9
1 -1.95002 0.00000 -0.21929
2 0.00000 -6.32716 0.00000
3 0.01134 0.00000 -2.26600
ion 10
1 -1.95390 0.00000 0.20280
2 0.00000 -6.42615 0.00000
3 -0.01856 0.00000 -2.20776
ion 11
1 -1.94955 0.00000 -0.20262
2 0.00000 -6.44771 0.00000
3 0.01952 0.00000 -2.20994
ion 12
1 -1.94912 0.00000 0.20254
2 0.00000 -6.49172 0.00000
3 -0.02642 0.00000 -2.21102
ion 13
1 8.05040 -0.03290 0.66838
2 -0.05945 7.95216 0.89238
3 -0.85261 -1.07176 7.82131
ion 14
1 8.03280 -0.03747 -0.66600
2 -0.07161 8.04200 -0.85437
3 0.85452 1.11366 7.78461
ion 15
1 8.05040 0.03290 0.66838
2 0.05945 7.95216 -0.89238
3 -0.85261 1.07176 7.82131
ion 16
1 8.03280 0.03747 -0.66600
2 0.07161 8.04200 0.85437
3 0.85452 -1.11366 7.78461
ion 17
1 2.68158 0.00000 -0.19789
2 0.00000 2.68977 0.00000
3 -0.21056 0.00000 2.73640
ion 18
1 2.69716 0.00000 0.20382
2 0.00000 2.68507 0.00000
3 0.22386 0.00000 2.72814
ion 19
1 2.70158 0.00000 -0.20530
2 0.00000 2.68503 0.00000
3 -0.22370 0.00000 2.72605
ion 20
1 2.69516 0.00000 0.21408
2 0.00000 2.71141 0.00000
3 0.23075 0.00000 2.73079
--------------------------------------------------------------------------------------------------------
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 3.275
2 1.154 2.111 0.011 3.275
3 1.154 2.111 0.011 3.275
4 1.154 2.111 0.011 3.275
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.110 0.011 3.275
8 1.154 2.111 0.011 3.275
9 1.155 2.114 0.011 3.280
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.115 0.011 3.281
13 2.095 5.989 1.438 9.522
14 2.095 5.990 1.441 9.526
15 2.095 5.989 1.438 9.522
16 2.095 5.990 1.441 9.526
17 2.021 5.845 0.488 8.354
18 2.018 5.842 0.479 8.340
19 2.018 5.842 0.479 8.339
20 2.018 5.842 0.477 8.337
--------------------------------------------------
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): 481.649
User time (sec): 477.500
System time (sec): 4.149
Elapsed time (sec): 492.835
Maximum memory used (kb): 168564.
Average memory used (kb): N/A
Minor page faults: 30889
Major page faults: 88
Voluntary context switches: 153512