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 23:40:58
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 2.53 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 13 2.53 14 2.56 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- 14 2.57 13 2.60 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.62 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 15 2.55 13 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 0.992 0.000 0.500- 4 2.53 3 2.53 9 2.55 11 2.55 7 2.60 8 2.62 20 4.05
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 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
15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.05 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 1 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 .
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
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.991628000 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 26 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 2.000000
0.250000 -0.333333 0.000000 2.000000
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 2.000000
0.000000 -0.333333 0.250000 2.000000
0.250000 0.333333 0.250000 2.000000
-0.250000 -0.333333 0.250000 2.000000
0.250000 -0.333333 -0.250000 2.000000
-0.250000 0.333333 -0.250000 2.000000
0.500000 0.333333 0.250000 2.000000
0.500000 -0.333333 0.250000 2.000000
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 2.000000
0.250000 -0.333333 0.500000 2.000000
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 2.000000
0.034883 -0.033196 0.000000 2.000000
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 2.000000
0.000000 -0.033196 0.035420 2.000000
0.034883 0.033196 0.035420 2.000000
-0.034883 -0.033196 0.035420 2.000000
0.034883 -0.033196 -0.035420 2.000000
-0.034883 0.033196 -0.035420 2.000000
0.069767 0.033196 0.035420 2.000000
0.069767 -0.033196 0.035420 2.000000
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 2.000000
0.034883 -0.033196 0.070840 2.000000
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
0.250000 -0.333333 0.000000 0.02083333 6 t-inv F
0.500000 0.333333 0.000000 0.02083333 7 t-inv F
0.000000 0.000000 0.250000 0.02083333 8 t-inv F
0.250000 0.000000 0.250000 0.02083333 9 t-inv F
-0.250000 0.000000 0.250000 0.02083333 10 t-inv F
0.500000 0.000000 0.250000 0.02083333 11 t-inv F
0.000000 0.333333 0.250000 0.02083333 12 t-inv F
0.000000 -0.333333 0.250000 0.02083333 13 t-inv F
0.250000 0.333333 0.250000 0.02083333 14 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 15 t-inv F
0.250000 -0.333333 -0.250000 0.02083333 16 t-inv F
-0.250000 0.333333 -0.250000 0.02083333 17 t-inv F
0.500000 0.333333 0.250000 0.02083333 18 t-inv F
0.500000 -0.333333 0.250000 0.02083333 19 t-inv F
0.000000 0.000000 0.500000 0.02083333 20 t-inv F
0.250000 0.000000 0.500000 0.02083333 21 t-inv F
0.500000 0.000000 0.500000 0.02083333 22 t-inv F
0.000000 0.333333 0.500000 0.02083333 23 t-inv F
0.250000 0.333333 0.500000 0.02083333 24 t-inv F
0.250000 -0.333333 0.500000 0.02083333 25 t-inv F
0.500000 0.333333 0.500000 0.02083333 26 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
0.000000 -0.333333 0.000000 0.02083333 4 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 6 t-inv T
-0.500000 -0.333333 0.000000 0.02083333 7 t-inv T
0.000000 0.000000 -0.250000 0.02083333 8 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
0.250000 0.000000 -0.250000 0.02083333 10 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 11 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 12 t-inv T
0.000000 0.333333 -0.250000 0.02083333 13 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 14 t-inv T
0.250000 0.333333 -0.250000 0.02083333 15 t-inv T
-0.250000 0.333333 0.250000 0.02083333 16 t-inv T
0.250000 -0.333333 0.250000 0.02083333 17 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 18 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 19 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 21 t-inv T
0.000000 -0.333333 -0.500000 0.02083333 23 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 24 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 25 t-inv T
-0.500000 -0.333333 -0.500000 0.02083333 26 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 26 k-points in BZ NKDIM = 26 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 0.042
0.03488336 -0.03319604 0.00000000 0.042
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 0.042
0.00000000 -0.03319604 0.03541987 0.042
0.03488336 0.03319604 0.03541987 0.042
-0.03488336 -0.03319604 0.03541987 0.042
0.03488336 -0.03319604 -0.03541987 0.042
-0.03488336 0.03319604 -0.03541987 0.042
0.06976672 0.03319604 0.03541987 0.042
0.06976672 -0.03319604 0.03541987 0.042
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 0.042
0.03488336 -0.03319604 0.07083973 0.042
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 0.042
0.25000000 -0.33333333 0.00000000 0.042
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 0.042
0.00000000 -0.33333333 0.25000000 0.042
0.25000000 0.33333333 0.25000000 0.042
-0.25000000 -0.33333333 0.25000000 0.042
0.25000000 -0.33333333 -0.25000000 0.042
-0.25000000 0.33333333 -0.25000000 0.042
0.50000000 0.33333333 0.25000000 0.042
0.50000000 -0.33333333 0.25000000 0.042
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 0.042
0.25000000 -0.33333333 0.50000000 0.042
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.99162800 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 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
7.10674102 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 : 0.2500-0.3333 0.0000 plane waves: 4800
k-point 7 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 8 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 9 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 10 : -0.2500 0.0000 0.2500 plane waves: 4804
k-point 11 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 12 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 13 : 0.0000-0.3333 0.2500 plane waves: 4804
k-point 14 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 15 : -0.2500-0.3333 0.2500 plane waves: 4798
k-point 16 : 0.2500-0.3333-0.2500 plane waves: 4798
k-point 17 : -0.2500 0.3333-0.2500 plane waves: 4798
k-point 18 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 19 : 0.5000-0.3333 0.2500 plane waves: 4788
k-point 20 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 21 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 22 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 23 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 24 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 25 : 0.2500-0.3333 0.5000 plane waves: 4790
k-point 26 : 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 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. 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 : 6656
total energy-change (2. order) : 0.6037519E+03 (-0.5419518E+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 = -9040.23522581
-Hartree energ DENC = -2177.04284886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36061935
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.01017341
eigenvalues EBANDS = -576.84314113
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.75186248 eV
energy without entropy = 603.76203590 energy(sigma->0) = 603.75694919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.7025962E+03 (-0.6920699E+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 = -9040.23522581
-Hartree energ DENC = -2177.04284886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36061935
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.44952369
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84434667 eV
energy without entropy = -98.84434667 energy(sigma->0) = -98.84434667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.4039675E+02 (-0.4033214E+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 = -9040.23522581
-Hartree energ DENC = -2177.04284886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36061935
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.84626927
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.24109225 eV
energy without entropy = -139.24109225 energy(sigma->0) = -139.24109225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.3681501E+00 (-0.3681134E+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 = -9040.23522581
-Hartree energ DENC = -2177.04284886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36061935
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.21441935
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60924233 eV
energy without entropy = -139.60924233 energy(sigma->0) = -139.60924233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.6454008E-02 (-0.6453918E-02)
number of electron 160.0000206 magnetization
augmentation part -16.1310835 magnetization
Broyden mixing:
rms(total) = 0.31166E+01 rms(broyden)= 0.31163E+01
rms(prec ) = 0.36157E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2177.04284886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36061935
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.22087336
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61569634 eV
energy without entropy = -139.61569634 energy(sigma->0) = -139.61569634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1190254E+02 (-0.3270312E+01)
number of electron 160.0000195 magnetization
augmentation part -15.2621872 magnetization
Broyden mixing:
rms(total) = 0.15974E+01 rms(broyden)= 0.15972E+01
rms(prec ) = 0.16436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
1.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2114.65820372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03710320
PAW double counting = 10939.78993360 -10830.50891023
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.99647861
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71315981 eV
energy without entropy = -127.71315981 energy(sigma->0) = -127.71315981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3421535E-01 (-0.2663064E+00)
number of electron 160.0000190 magnetization
augmentation part -15.3025151 magnetization
Broyden mixing:
rms(total) = 0.87429E+00 rms(broyden)= 0.87418E+00
rms(prec ) = 0.89996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
1.2132 2.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2104.86691406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63202791
PAW double counting = 13433.21314094 -13326.79678613
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.55223975
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74737516 eV
energy without entropy = -127.74737516 energy(sigma->0) = -127.74737516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8064
total energy-change (2. order) :-0.6702230E-01 (-0.8339222E-01)
number of electron 160.0000190 magnetization
augmentation part -15.4887126 magnetization
Broyden mixing:
rms(total) = 0.15258E+00 rms(broyden)= 0.15252E+00
rms(prec ) = 0.20792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.3756 1.0577 1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2117.43600318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72575770
PAW double counting = 16315.38955097 -16205.64904122
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.46805768
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.81439746 eV
energy without entropy = -127.81439746 energy(sigma->0) = -127.81439746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.5262512E-01 (-0.2976682E-01)
number of electron 160.0000190 magnetization
augmentation part -15.3732887 magnetization
Broyden mixing:
rms(total) = 0.48509E-01 rms(broyden)= 0.48485E-01
rms(prec ) = 0.59069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
2.2658 1.3610 0.9826 0.9826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2112.50301174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75153477
PAW double counting = 16167.00527157 -16058.30056930
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.33839358
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76177233 eV
energy without entropy = -127.76177233 energy(sigma->0) = -127.76177233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.4017358E-03 (-0.1855965E-02)
number of electron 160.0000190 magnetization
augmentation part -15.4005620 magnetization
Broyden mixing:
rms(total) = 0.22047E-01 rms(broyden)= 0.22041E-01
rms(prec ) = 0.27696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
2.6430 2.2778 1.0560 1.0560 0.7981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2114.84771017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83022314
PAW double counting = 16096.65757727 -15987.53065802
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.49500224
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76217407 eV
energy without entropy = -127.76217407 energy(sigma->0) = -127.76217407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.1983746E-02 (-0.2915665E-03)
number of electron 160.0000190 magnetization
augmentation part -15.3952171 magnetization
Broyden mixing:
rms(total) = 0.13275E-01 rms(broyden)= 0.13274E-01
rms(prec ) = 0.15450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
2.5696 2.3185 1.2266 1.0826 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2116.20153755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96335641
PAW double counting = 16114.45229714 -16005.01717663
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.58449314
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76415782 eV
energy without entropy = -127.76415782 energy(sigma->0) = -127.76415782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.6807407E-04 (-0.6657315E-04)
number of electron 160.0000190 magnetization
augmentation part -15.3885044 magnetization
Broyden mixing:
rms(total) = 0.36332E-02 rms(broyden)= 0.36320E-02
rms(prec ) = 0.39859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
2.6201 2.6201 1.4355 1.4355 0.9795 0.9795 0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2115.85117522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95597875
PAW double counting = 16103.85098958 -15994.50549031
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.83778849
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76408974 eV
energy without entropy = -127.76408974 energy(sigma->0) = -127.76408974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.4934005E-04 (-0.8167122E-05)
number of electron 160.0000190 magnetization
augmentation part -15.3898002 magnetization
Broyden mixing:
rms(total) = 0.28653E-02 rms(broyden)= 0.28652E-02
rms(prec ) = 0.34533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
2.8702 2.3198 1.8413 1.2558 1.2558 0.8892 0.9186 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2115.95906640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95963981
PAW double counting = 16090.09349578 -15980.74953724
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73206698
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76413908 eV
energy without entropy = -127.76413908 energy(sigma->0) = -127.76413908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.1799783E-05 (-0.5187804E-05)
number of electron 160.0000190 magnetization
augmentation part -15.3883382 magnetization
Broyden mixing:
rms(total) = 0.64355E-03 rms(broyden)= 0.64327E-03
rms(prec ) = 0.76855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
2.9976 2.5494 1.7802 1.3914 1.3914 1.2095 0.8996 0.9076 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2115.87824702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96138623
PAW double counting = 16096.19086629 -15986.87023201
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.79130672
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76413728 eV
energy without entropy = -127.76413728 energy(sigma->0) = -127.76413728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.2928900E-06 (-0.4134513E-06)
number of electron 160.0000190 magnetization
augmentation part -15.3883382 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2115.90293711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96225274
PAW double counting = 16095.07897673 -15985.75727837
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.76854750
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76413758 eV
energy without entropy = -127.76413758 energy(sigma->0) = -127.76413758
--------------------------------------------------------------------------------------------------------
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)
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E-fermi : 3.9349 XC(G=0): -9.4178 alpha+bet :-11.1188
Fermi energy: 3.9348624678
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123 11.4530 0.00000
124 11.4618 0.00000
125 11.7427 0.00000
126 11.7548 0.00000
127 11.9015 0.00000
128 11.9040 0.00000
k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
1 -45.3181 2.00000
2 -45.3181 2.00000
3 -45.3173 2.00000
4 -45.3131 2.00000
5 -23.3696 2.00000
6 -23.3683 2.00000
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12 -23.3577 2.00000
13 -23.3497 2.00000
14 -23.3496 2.00000
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17 -22.8149 2.00000
18 -22.8132 2.00000
19 -22.8095 2.00000
20 -22.8079 2.00000
21 -8.7992 2.00000
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23 -8.6410 2.00000
24 -8.6370 2.00000
25 -8.4691 2.00000
26 -8.4665 2.00000
27 -8.2148 2.00000
28 -8.2126 2.00000
29 -8.1302 2.00000
30 -8.1277 2.00000
31 -8.0981 2.00000
32 -8.0974 2.00000
33 -7.5120 2.00000
34 -7.5041 2.00000
35 -7.3847 2.00000
36 -7.3809 2.00000
37 -7.2913 2.00000
38 -7.2856 2.00000
39 -7.1352 2.00000
40 -7.1341 2.00000
41 -7.0437 2.00000
42 -7.0407 2.00000
43 -6.8893 2.00000
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45 -0.0622 2.00000
46 -0.0605 2.00000
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51 0.5918 2.00000
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53 0.9159 2.00000
54 0.9217 2.00000
55 1.1389 2.00000
56 1.1426 2.00000
57 1.1826 2.00000
58 1.1860 2.00000
59 1.2636 2.00000
60 1.2672 2.00000
61 1.4481 2.00000
62 1.4541 2.00000
63 1.5004 2.00000
64 1.5024 2.00000
65 1.8435 2.00000
66 1.8528 2.00000
67 2.1790 2.00000
68 2.1843 2.00000
69 2.6082 2.00000
70 2.6175 2.00000
71 2.6956 2.00000
72 2.6995 2.00000
73 2.7888 2.00000
74 2.7965 2.00000
75 2.9751 2.00000
76 2.9784 2.00000
77 3.0748 2.00000
78 3.0758 2.00000
79 3.4183 2.00000
80 3.4219 2.00000
81 5.4677 0.00000
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83 6.0775 0.00000
84 6.1161 0.00000
85 6.1648 0.00000
86 6.1861 0.00000
87 6.3401 0.00000
88 6.3475 0.00000
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91 6.5797 0.00000
92 6.5872 0.00000
93 7.7124 0.00000
94 7.7201 0.00000
95 7.9685 0.00000
96 8.0061 0.00000
97 8.2248 0.00000
98 8.2384 0.00000
99 8.5132 0.00000
100 8.5218 0.00000
101 8.7426 0.00000
102 8.7618 0.00000
103 8.8506 0.00000
104 8.8559 0.00000
105 9.0743 0.00000
106 9.0802 0.00000
107 9.3396 0.00000
108 9.3458 0.00000
109 9.4605 0.00000
110 9.4665 0.00000
111 9.5551 0.00000
112 9.5653 0.00000
113 9.8609 0.00000
114 9.8632 0.00000
115 10.0475 0.00000
116 10.0582 0.00000
117 10.2237 0.00000
118 10.2251 0.00000
119 10.3990 0.00000
120 10.4014 0.00000
121 11.1613 0.00000
122 11.1643 0.00000
123 11.4538 0.00000
124 11.4613 0.00000
125 11.7419 0.00000
126 11.7559 0.00000
127 11.9022 0.00000
128 11.9035 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3182 2.00000
2 -45.3181 2.00000
3 -45.3173 2.00000
4 -45.3132 2.00000
5 -23.3700 2.00000
6 -23.3692 2.00000
7 -23.3672 2.00000
8 -23.3667 2.00000
9 -23.3662 2.00000
10 -23.3658 2.00000
11 -23.3601 2.00000
12 -23.3576 2.00000
13 -23.3477 2.00000
14 -23.3477 2.00000
15 -23.3467 2.00000
16 -23.3452 2.00000
17 -22.8143 2.00000
18 -22.8134 2.00000
19 -22.8090 2.00000
20 -22.8083 2.00000
21 -8.8688 2.00000
22 -8.8676 2.00000
23 -8.6791 2.00000
24 -8.6779 2.00000
25 -8.4201 2.00000
26 -8.4194 2.00000
27 -8.2447 2.00000
28 -8.2442 2.00000
29 -8.0527 2.00000
30 -8.0517 2.00000
31 -8.0340 2.00000
32 -8.0329 2.00000
33 -7.5786 2.00000
34 -7.5725 2.00000
35 -7.4670 2.00000
36 -7.4648 2.00000
37 -7.2580 2.00000
38 -7.2550 2.00000
39 -7.1387 2.00000
40 -7.1368 2.00000
41 -6.9143 2.00000
42 -6.9131 2.00000
43 -6.9021 2.00000
44 -6.8978 2.00000
45 -0.1435 2.00000
46 -0.1415 2.00000
47 -0.0021 2.00000
48 0.0001 2.00000
49 0.3786 2.00000
50 0.3807 2.00000
51 0.5401 2.00000
52 0.5415 2.00000
53 0.9745 2.00000
54 0.9841 2.00000
55 1.0150 2.00000
56 1.0219 2.00000
57 1.2863 2.00000
58 1.2897 2.00000
59 1.4097 2.00000
60 1.4141 2.00000
61 1.6434 2.00000
62 1.6543 2.00000
63 1.7968 2.00000
64 1.8115 2.00000
65 1.9379 2.00000
66 1.9517 2.00000
67 2.2165 2.00000
68 2.2247 2.00000
69 2.3162 2.00000
70 2.3193 2.00000
71 2.5036 2.00000
72 2.5161 2.00000
73 2.8096 2.00000
74 2.8273 2.00000
75 2.8554 2.00000
76 2.8731 2.00000
77 2.9748 2.00000
78 2.9793 2.00000
79 3.4508 2.00000
80 3.4522 2.00000
81 5.3254 0.00000
82 5.3355 0.00000
83 6.1044 0.00000
84 6.1093 0.00000
85 6.1250 0.00000
86 6.1290 0.00000
87 6.2619 0.00000
88 6.2691 0.00000
89 6.6762 0.00000
90 6.6784 0.00000
91 6.7548 0.00000
92 6.7564 0.00000
93 7.5911 0.00000
94 7.6013 0.00000
95 7.7873 0.00000
96 7.7951 0.00000
97 8.4463 0.00000
98 8.4479 0.00000
99 8.5873 0.00000
100 8.5883 0.00000
101 8.7942 0.00000
102 8.8100 0.00000
103 9.0109 0.00000
104 9.0144 0.00000
105 9.1726 0.00000
106 9.1830 0.00000
107 9.3118 0.00000
108 9.3133 0.00000
109 9.3428 0.00000
110 9.3485 0.00000
111 9.8084 0.00000
112 9.8103 0.00000
113 10.0205 0.00000
114 10.0246 0.00000
115 10.1401 0.00000
116 10.1432 0.00000
117 10.3750 0.00000
118 10.3761 0.00000
119 10.4548 0.00000
120 10.4768 0.00000
121 11.4046 0.00000
122 11.4059 0.00000
123 11.4681 0.00000
124 11.4768 0.00000
125 11.4848 0.00000
126 11.4919 0.00000
127 11.7728 0.00000
128 11.7766 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
39.529 45.397 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.397 52.138 -0.002 -0.002 0.002 -0.002 -0.003 0.003
-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 15.202 -0.001 -0.000
-0.002 -0.003 -0.001 11.205 0.005 -0.001 15.208 0.006
0.002 0.003 -0.000 0.005 11.205 -0.000 0.006 15.209
total augmentation occupancy for first ion, spin component: 1
9.154 -4.923 -0.150 -0.250 0.130 0.055 0.100 -0.047
-4.923 3.026 0.133 0.217 -0.116 -0.045 -0.080 0.039
-0.150 0.133 3.790 -0.001 -0.030 -1.053 0.010 0.013
-0.250 0.217 -0.001 4.338 0.553 0.009 -1.353 -0.303
0.130 -0.116 -0.030 0.553 4.356 0.012 -0.303 -1.364
0.055 -0.045 -1.053 0.009 0.012 0.314 -0.004 -0.006
0.100 -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 -3052.09422 -2954.33263 -3033.83405 0.08261 -0.26968 -0.42354
Hartree 685.99649 738.59903 691.31220 0.02998 -0.08929 -0.13939
E(xc) -591.87623 -591.70460 -591.82475 0.00012 -0.00055 -0.00103
Local -508.77649 -659.45799 -532.07026 -0.11683 0.35698 0.57341
n-local 708.30076 709.73388 709.43996 0.00164 0.00171 0.00799
augment -226.21508 -226.24677 -226.49146 0.00058 -0.00224 -0.00497
Kinetic 2417.48943 2416.27845 2415.98930 0.00678 -0.01665 -0.04158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9121992 -1.8675084 -2.2159256 0.0048731 -0.0197276 -0.0291190
in kB -6.0316543 -5.8906860 -6.9896994 0.0153712 -0.0622268 -0.0918500
external PRESSURE = -6.3040132 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
-----------------------------------------------------------------------------------------------
0.123E+02 -.127E+02 -.188E+02 -.125E+02 0.129E+02 0.189E+02 0.253E+00 -.252E+00 -.107E+00 0.267E-03 -.188E-03 0.857E-04
-.122E+02 0.127E+02 -.189E+02 0.125E+02 -.130E+02 0.190E+02 -.250E+00 0.254E+00 -.108E+00 0.103E-03 0.181E-03 -.279E-03
-.115E+02 -.136E+02 0.239E+02 0.118E+02 0.137E+02 -.238E+02 -.389E+00 -.201E+00 -.134E+00 0.215E-03 -.186E-03 0.434E-03
0.171E+02 0.139E+02 0.138E+02 -.171E+02 -.140E+02 -.141E+02 -.440E-01 0.184E+00 0.301E+00 0.426E-03 0.198E-03 -.236E-03
-.124E+02 0.125E+02 0.189E+02 0.127E+02 -.128E+02 -.190E+02 -.254E+00 0.249E+00 0.112E+00 -.270E-03 0.180E-03 -.786E-04
0.124E+02 -.125E+02 0.188E+02 -.127E+02 0.127E+02 -.189E+02 0.256E+00 -.247E+00 0.112E+00 -.970E-04 -.184E-03 0.271E-03
0.135E+02 0.118E+02 -.140E+02 -.136E+02 -.120E+02 0.142E+02 0.136E+00 0.294E+00 -.317E+00 -.184E-03 0.183E-03 -.319E-03
-.768E+01 -.115E+02 -.235E+02 0.812E+01 0.118E+02 0.234E+02 -.479E+00 -.301E+00 0.234E-01 -.316E-03 -.172E-03 0.128E-03
-.157E+02 -.798E-01 -.300E+02 0.158E+02 0.761E-01 0.303E+02 -.932E-01 -.393E-02 -.252E+00 0.173E-04 -.342E-03 -.197E-04
0.133E+02 0.323E-01 -.300E+02 -.134E+02 -.309E-01 0.303E+02 0.109E+00 -.137E-02 -.268E+00 -.409E-04 -.329E-03 0.133E-04
0.938E+01 -.346E+00 0.300E+02 -.942E+01 0.327E+00 -.302E+02 0.136E-01 0.200E-01 0.253E+00 -.833E-04 0.335E-03 0.202E-04
-.118E+02 0.934E-02 0.300E+02 0.118E+02 -.719E-02 -.303E+02 0.115E-02 -.393E-02 0.232E+00 0.473E-04 0.332E-03 -.134E-04
-.120E+02 0.887E+00 -.143E+00 0.119E+02 -.916E+00 0.154E+00 0.559E+00 -.288E-02 0.424E-02 -.443E-04 0.327E-05 0.142E-04
0.243E+01 0.188E-01 0.171E+00 -.294E+01 0.711E-13 -.462E-13 0.164E+00 -.927E-02 -.632E-01 -.648E-04 0.122E-04 0.227E-04
-.859E+00 0.121E-01 -.312E-02 0.837E+00 0.142E-13 0.446E-13 0.122E-01 -.445E-02 0.117E-02 -.596E-04 -.102E-05 -.691E-06
0.524E+00 0.976E-03 -.135E-02 -.516E+00 -.711E-13 -.506E-13 -.678E-02 -.168E-02 0.214E-02 0.374E-04 -.105E-04 -.893E-05
0.304E+02 0.270E+00 0.129E+02 -.299E+02 -.293E+00 -.129E+02 -.430E+00 0.132E-01 -.807E-01 -.140E-03 -.498E-05 -.210E-03
-.287E+02 -.735E+00 0.130E+02 0.282E+02 0.753E+00 -.129E+02 0.426E+00 0.425E-05 -.676E-01 0.136E-03 -.100E-05 -.217E-03
-.328E+02 0.219E+00 -.130E+02 0.325E+02 -.249E+00 0.129E+02 0.328E+00 0.176E-01 0.805E-01 0.135E-03 -.121E-04 0.200E-03
0.344E+02 -.868E+00 -.130E+02 -.341E+02 0.895E+00 0.129E+02 -.333E+00 -.311E-02 0.954E-01 -.100E-03 0.171E-05 0.222E-03
-----------------------------------------------------------------------------------------------
0.243E-01 0.579E-03 0.181E+00 0.711E-14 -.143E-13 0.107E-13 -.219E-01 -.656E-03 -.181E+00 -.147E-04 -.408E-05 0.283E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.021229 -0.039375 -0.012657
2.07020 4.67217 2.03869 -0.017382 0.039884 -0.016298
5.65357 0.34851 1.49040 -0.046418 -0.022312 -0.049102
5.09654 9.69285 5.01949 -0.030006 0.023081 0.042263
5.65357 4.67217 1.49040 -0.019325 0.032891 0.016896
5.09654 5.36919 5.01949 0.021870 -0.032284 0.014598
1.51317 9.69285 5.56779 0.007909 0.046695 -0.060555
2.07020 0.34851 2.03869 -0.034502 -0.043919 -0.013800
7.11856 2.51034 3.98833 -0.009400 -0.007936 -0.014390
3.63155 7.53102 0.45924 0.021409 -0.000254 -0.023104
0.04818 7.53102 3.06986 -0.028609 0.000662 0.009201
3.53519 2.51034 6.59895 0.040406 -0.001438 -0.000237
7.10674 0.00000 3.52909 0.466937 -0.031722 0.015611
3.58337 0.00000 0.00000 -0.348322 0.009522 0.107811
0.00000 5.02068 3.52909 -0.009966 0.007639 -0.001955
3.58337 5.02068 0.00000 0.001408 -0.000707 0.000782
0.35256 2.51034 0.08055 0.052083 -0.009708 -0.011180
3.23081 7.53102 3.60964 -0.070277 0.018037 -0.026058
6.81418 7.53102 6.97764 0.018943 -0.011903 0.018746
3.93593 2.51034 3.44855 -0.037987 0.023147 0.003429
-----------------------------------------------------------------------------------
total drift: 0.002393 -0.000081 -0.000051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7641375750 eV
energy without entropy= -127.7641375750 energy(sigma->0) = -127.76413758
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -652.86345160 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.48236842 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.15356353 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.56212218 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88728283 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.94856431 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95714554 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.96877491 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97156388 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97065256 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97262498 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97263207 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97285625 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97290901 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97285055 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97271660 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97275947 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -643.67243130 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.97230874 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.83826500 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23646143 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52402292 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.56831856 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57788162 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57860541 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57971277 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57955737 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57978304 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57965902 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57974416 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57969781 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57973993 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57971080 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57974267 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -653.15697201 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.52042262 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.43383572 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.86295126 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.17227585 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19189146 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18726470 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19248501 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19600675 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19144824 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19121862 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19087860 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19084773 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19111088 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19120435 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19126572 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19111196 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 1 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 .
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 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 = -11.72675247
---------------------------------------------------
free energy TOTEN = -11.72675247 eV
energy without entropy = -11.72675247
----------------------------------------- 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 = -13.38243474
---------------------------------------------------
free energy TOTEN = -13.38243474 eV
energy without entropy = -13.38243474
----------------------------------------- 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 = -13.43906051
---------------------------------------------------
free energy TOTEN = -13.43906051 eV
energy without entropy = -13.43906051
----------------------------------------- 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 = -13.44638178
---------------------------------------------------
free energy TOTEN = -13.44638178 eV
energy without entropy = -13.44638178
----------------------------------------- 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 = -13.44752804
---------------------------------------------------
free energy TOTEN = -13.44752804 eV
energy without entropy = -13.44752804
----------------------------------------- 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 = -13.44769604
---------------------------------------------------
free energy TOTEN = -13.44769604 eV
energy without entropy = -13.44769604
----------------------------------------- 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 = -13.44772626
---------------------------------------------------
free energy TOTEN = -13.44772626 eV
energy without entropy = -13.44772626
----------------------------------------- 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 = -13.44773235
---------------------------------------------------
free energy TOTEN = -13.44773235 eV
energy without entropy = -13.44773235
----------------------------------------- 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 = -13.44773419
---------------------------------------------------
free energy TOTEN = -13.44773419 eV
energy without entropy = -13.44773419
----------------------------------------- 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 = -13.44773462
---------------------------------------------------
free energy TOTEN = -13.44773462 eV
energy without entropy = -13.44773462
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.895 0.003 0.009
dielectric tensor component 1 : 10.582 0.001 0.003
--------------------------------------------------------------------------------------------------------
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 1 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 .
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 = -11.71189662
---------------------------------------------------
free energy TOTEN = -11.71189662 eV
energy without entropy = -11.71189662
----------------------------------------- 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 = -13.13543254
---------------------------------------------------
free energy TOTEN = -13.13543254 eV
energy without entropy = -13.13543254
----------------------------------------- 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 = -13.18354345
---------------------------------------------------
free energy TOTEN = -13.18354345 eV
energy without entropy = -13.18354345
----------------------------------------- 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 = -13.19020800
---------------------------------------------------
free energy TOTEN = -13.19020800 eV
energy without entropy = -13.19020800
----------------------------------------- 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 = -13.19115426
---------------------------------------------------
free energy TOTEN = -13.19115426 eV
energy without entropy = -13.19115426
----------------------------------------- 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 = -13.19131920
---------------------------------------------------
free energy TOTEN = -13.19131920 eV
energy without entropy = -13.19131920
----------------------------------------- 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 = -13.19135227
---------------------------------------------------
free energy TOTEN = -13.19135227 eV
energy without entropy = -13.19135227
----------------------------------------- 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 = -13.19136002
---------------------------------------------------
free energy TOTEN = -13.19136002 eV
energy without entropy = -13.19136002
----------------------------------------- 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 = -13.19136215
---------------------------------------------------
free energy TOTEN = -13.19136215 eV
energy without entropy = -13.19136215
----------------------------------------- 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 = -13.19136279
---------------------------------------------------
free energy TOTEN = -13.19136279 eV
energy without entropy = -13.19136279
----------------------------------------- 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 = -13.19136298
---------------------------------------------------
free energy TOTEN = -13.19136298 eV
energy without entropy = -13.19136298
----------------------------------------- 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 = -13.19136305
---------------------------------------------------
free energy TOTEN = -13.19136305 eV
energy without entropy = -13.19136305
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.003 26.383 -0.002
dielectric tensor component 2 : 0.001 10.399 -0.001
--------------------------------------------------------------------------------------------------------
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 1 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 .
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 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 = -11.32749026
---------------------------------------------------
free energy TOTEN = -11.32749026 eV
energy without entropy = -11.32749026
----------------------------------------- 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 = -12.97418753
---------------------------------------------------
free energy TOTEN = -12.97418753 eV
energy without entropy = -12.97418753
----------------------------------------- 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 = -13.02746947
---------------------------------------------------
free energy TOTEN = -13.02746947 eV
energy without entropy = -13.02746947
----------------------------------------- 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 = -13.03413469
---------------------------------------------------
free energy TOTEN = -13.03413469 eV
energy without entropy = -13.03413469
----------------------------------------- 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 = -13.03520006
---------------------------------------------------
free energy TOTEN = -13.03520006 eV
energy without entropy = -13.03520006
----------------------------------------- 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 = -13.03536661
---------------------------------------------------
free energy TOTEN = -13.03536661 eV
energy without entropy = -13.03536661
----------------------------------------- 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 = -13.03539647
---------------------------------------------------
free energy TOTEN = -13.03539647 eV
energy without entropy = -13.03539647
----------------------------------------- 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 = -13.03540370
---------------------------------------------------
free energy TOTEN = -13.03540370 eV
energy without entropy = -13.03540370
----------------------------------------- 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 = -13.03540552
---------------------------------------------------
free energy TOTEN = -13.03540552 eV
energy without entropy = -13.03540552
----------------------------------------- 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 = -13.03540605
---------------------------------------------------
free energy TOTEN = -13.03540605 eV
energy without entropy = -13.03540605
----------------------------------------- Iteration 3( 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 = -13.03540618
---------------------------------------------------
free energy TOTEN = -13.03540618 eV
energy without entropy = -13.03540618
----------------------------------------- Iteration 3( 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 = -13.03540622
---------------------------------------------------
free energy TOTEN = -13.03540622 eV
energy without entropy = -13.03540622
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.009 -0.002 26.071
dielectric tensor component 3 : 0.003 -0.001 10.288
--------------------------------------------------------------------------------------------------------
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 1 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 .
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
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
10.581578 0.001007 0.003361
0.000956 10.398918 -0.000706
0.003214 -0.000712 10.287800
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1 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 .
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 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 = -11.72675247
---------------------------------------------------
free energy TOTEN = -11.72675247 eV
energy without entropy = -11.72675247
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60363E+00 rms(broyden)= 0.60332E+00
rms(prec ) = 0.79164E+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 = -13.38243474
---------------------------------------------------
free energy TOTEN = -13.38243474 eV
energy without entropy = -13.38243474
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30212E+00 rms(broyden)= 0.30209E+00
rms(prec ) = 0.37875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
1.7611
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34733838
-V(xc)+E(xc) XCENC = 0.24858545
PAW double counting = 1.42828326 -1.42867532
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.31249103
---------------------------------------------------
free energy TOTEN = -12.41163602 eV
energy without entropy = -12.41163602
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10482E+00 rms(broyden)= 0.10475E+00
rms(prec ) = 0.12344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8001
1.4532 2.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06595557
-V(xc)+E(xc) XCENC = 0.90729742
PAW double counting = 4.66714390 -4.66486267
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.95718715
---------------------------------------------------
free energy TOTEN = -12.11356407 eV
energy without entropy = -12.11356407
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34437E-01 rms(broyden)= 0.34401E-01
rms(prec ) = 0.41377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
2.3550 0.9190 1.6838
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.20154795
-V(xc)+E(xc) XCENC = 1.20013605
PAW double counting = 5.59495511 -5.59006704
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.99067058
---------------------------------------------------
free energy TOTEN = -11.98719442 eV
energy without entropy = -11.98719442
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14580E-01 rms(broyden)= 0.14541E-01
rms(prec ) = 0.16360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
2.1357 2.1357 0.9090 1.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27076651
-V(xc)+E(xc) XCENC = 1.34155451
PAW double counting = 5.75514308 -5.74933154
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.04578182
---------------------------------------------------
free energy TOTEN = -11.96918227 eV
energy without entropy = -11.96918227
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59635E-02 rms(broyden)= 0.59398E-02
rms(prec ) = 0.68736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
2.8505 2.0270 1.4134 1.1654 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29054334
-V(xc)+E(xc) XCENC = 1.37354947
PAW double counting = 5.54678190 -5.54109435
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.04716067
---------------------------------------------------
free energy TOTEN = -11.95846700 eV
energy without entropy = -11.95846700
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27985E-02 rms(broyden)= 0.27897E-02
rms(prec ) = 0.30156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
2.8950 2.4636 1.5359 1.3039 0.9399 0.7850
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30286698
-V(xc)+E(xc) XCENC = 1.40168882
PAW double counting = 5.48504615 -5.47928983
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05847397
---------------------------------------------------
free energy TOTEN = -11.95389582 eV
energy without entropy = -11.95389582
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64468E-03 rms(broyden)= 0.63734E-03
rms(prec ) = 0.70091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6060
2.9999 2.4414 1.7627 1.3533 1.1208 0.8635 0.7008
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30488697
-V(xc)+E(xc) XCENC = 1.40431885
PAW double counting = 5.42620401 -5.42052335
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05777022
---------------------------------------------------
free energy TOTEN = -11.95265768 eV
energy without entropy = -11.95265768
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26057E-03 rms(broyden)= 0.25741E-03
rms(prec ) = 0.28845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
3.1199 2.5441 1.8579 1.3165 1.3165 0.8814 0.8814 0.7419
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30556950
-V(xc)+E(xc) XCENC = 1.40533626
PAW double counting = 5.42816543 -5.42249097
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05624226
---------------------------------------------------
free energy TOTEN = -11.95080103 eV
energy without entropy = -11.95080103
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28850E-03 rms(broyden)= 0.28795E-03
rms(prec ) = 0.30733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
3.1484 2.4816 2.4816 1.4934 1.4934 1.0266 1.0266 0.8321 0.6405
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30563739
-V(xc)+E(xc) XCENC = 1.40564179
PAW double counting = 5.42685355 -5.42118229
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05658305
---------------------------------------------------
free energy TOTEN = -11.95090737 eV
energy without entropy = -11.95090737
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48407E-04 rms(broyden)= 0.47828E-04
rms(prec ) = 0.55621E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
3.1762 2.5948 2.5948 1.6959 1.4661 1.1899 1.0556 0.8720 0.8092 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30551217
-V(xc)+E(xc) XCENC = 1.40554626
PAW double counting = 5.43271741 -5.42704460
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05689486
---------------------------------------------------
free energy TOTEN = -11.95118797 eV
energy without entropy = -11.95118797
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39823E-04 rms(broyden)= 0.39654E-04
rms(prec ) = 0.41514E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5623
3.3344 2.7247 2.5475 1.7123 1.5117 1.1983 1.1046 0.8945 0.8560 0.7086
0.5930
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30545692
-V(xc)+E(xc) XCENC = 1.40552866
PAW double counting = 5.43336427 -5.42769179
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05619406
---------------------------------------------------
free energy TOTEN = -11.95044984 eV
energy without entropy = -11.95044984
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12380E-04 rms(broyden)= 0.12284E-04
rms(prec ) = 0.13200E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
3.3811 2.8270 2.5155 1.8148 1.6119 1.3173 1.0751 0.9693 0.9693 0.8453
0.6539 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30545521
-V(xc)+E(xc) XCENC = 1.40553854
PAW double counting = 5.43389805 -5.42822566
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05675797
---------------------------------------------------
free energy TOTEN = -11.95100227 eV
energy without entropy = -11.95100227
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12928E-04 rms(broyden)= 0.12888E-04
rms(prec ) = 0.13379E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
3.5248 2.8873 2.4845 2.0930 1.6502 1.2748 1.2748 1.0255 1.0255 0.8596
0.7585 0.6342 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544775
-V(xc)+E(xc) XCENC = 1.40553035
PAW double counting = 5.43408179 -5.42840961
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05622483
---------------------------------------------------
free energy TOTEN = -11.95047006 eV
energy without entropy = -11.95047006
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59363E-05 rms(broyden)= 0.59067E-05
rms(prec ) = 0.62339E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
3.6212 2.9174 2.4659 2.4110 1.6599 1.3050 1.3050 1.0484 1.0484 0.8613
0.8081 0.6470 0.5050 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544583
-V(xc)+E(xc) XCENC = 1.40553007
PAW double counting = 5.43416020 -5.42848819
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05682627
---------------------------------------------------
free energy TOTEN = -11.95107001 eV
energy without entropy = -11.95107001
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.71767E-05 rms(broyden)= 0.71506E-05
rms(prec ) = 0.74093E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
3.6292 2.9180 2.4482 2.3846 1.6572 1.2899 1.2899 1.0505 1.0505 0.8547
0.7589 0.5920 0.5920 0.4647 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544434
-V(xc)+E(xc) XCENC = 1.40552902
PAW double counting = 5.43421801 -5.42854609
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05624303
---------------------------------------------------
free energy TOTEN = -11.95048642 eV
energy without entropy = -11.95048642
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50495E-05 rms(broyden)= 0.50400E-05
rms(prec ) = 0.53409E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
3.6553 2.9200 2.4225 2.4225 1.6560 1.2981 1.2981 1.0456 1.0456 0.8551
0.7728 0.6316 0.4860 0.4860 0.3213 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544430
-V(xc)+E(xc) XCENC = 1.40552912
PAW double counting = 5.43421380 -5.42854186
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05657687
---------------------------------------------------
free energy TOTEN = -11.95082012 eV
energy without entropy = -11.95082012
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62562E-05 rms(broyden)= 0.62476E-05
rms(prec ) = 0.64460E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
3.6783 2.9230 2.4201 2.4201 1.6543 1.2936 1.2936 1.0517 1.0517 0.8586
0.7764 0.6346 0.4058 0.4058 0.4291 0.3526 0.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544427
-V(xc)+E(xc) XCENC = 1.40552932
PAW double counting = 5.43421484 -5.42854291
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05659563
---------------------------------------------------
free energy TOTEN = -11.95083865 eV
energy without entropy = -11.95083865
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49014E-05 rms(broyden)= 0.48920E-05
rms(prec ) = 0.51304E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
3.6863 2.9237 2.4293 2.4293 1.6484 1.2896 1.2896 1.0560 1.0560 0.8583
0.7675 0.6274 0.4447 0.4447 0.4232 0.4232 0.2180 0.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544422
-V(xc)+E(xc) XCENC = 1.40552947
PAW double counting = 5.43422348 -5.42855157
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05646721
---------------------------------------------------
free energy TOTEN = -11.95071004 eV
energy without entropy = -11.95071004
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63061E-05 rms(broyden)= 0.62998E-05
rms(prec ) = 0.66126E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
3.6952 2.9270 2.4381 2.4381 1.6543 1.3239 1.2659 1.0610 1.0610 0.8604
0.7793 0.6322 0.4119 0.4119 0.4833 0.4104 0.1469 0.1955 0.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544412
-V(xc)+E(xc) XCENC = 1.40552949
PAW double counting = 5.43422152 -5.42854961
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05641594
---------------------------------------------------
free energy TOTEN = -11.95065866 eV
energy without entropy = -11.95065866
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51906E-05 rms(broyden)= 0.51839E-05
rms(prec ) = 0.55783E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
3.6959 2.9282 2.4379 2.4379 1.6545 1.3238 1.2692 1.0626 1.0626 0.8606
0.7816 0.6339 0.4309 0.4309 0.4510 0.4079 0.1675 0.1854 0.0739 0.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544412
-V(xc)+E(xc) XCENC = 1.40552944
PAW double counting = 5.43422412 -5.42855222
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05646309
---------------------------------------------------
free energy TOTEN = -11.95070586 eV
energy without entropy = -11.95070586
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57742E-05 rms(broyden)= 0.57689E-05
rms(prec ) = 0.60500E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
3.6952 2.9282 2.4384 2.4384 1.6543 1.3231 1.2694 1.0629 1.0629 0.8606
0.7814 0.6338 0.4293 0.4293 0.4513 0.4079 0.1617 0.1842 0.0065 0.0732
0.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544412
-V(xc)+E(xc) XCENC = 1.40552944
PAW double counting = 5.43422452 -5.42855262
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05659620
---------------------------------------------------
free energy TOTEN = -11.95083897 eV
energy without entropy = -11.95083897
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49577E-05 rms(broyden)= 0.49497E-05
rms(prec ) = 0.53594E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
3.6953 2.9282 2.4383 2.4383 1.6543 1.3232 1.2692 1.0628 1.0628 0.8606
0.7814 0.6338 0.4287 0.4287 0.4515 0.4082 0.1609 0.1842 0.0739 0.0739
0.0126 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544413
-V(xc)+E(xc) XCENC = 1.40552946
PAW double counting = 5.43422464 -5.42855273
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05661332
---------------------------------------------------
free energy TOTEN = -11.95085608 eV
energy without entropy = -11.95085608
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58516E-05 rms(broyden)= 0.58459E-05
rms(prec ) = 0.61919E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
3.6991 2.9284 2.4375 2.4375 1.6542 1.3248 1.2656 1.0624 1.0624 0.8600
0.7790 0.6332 0.4394 0.4394 0.4512 0.4035 0.1117 0.1117 0.1780 0.0101
0.0250 0.0753 0.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544413
-V(xc)+E(xc) XCENC = 1.40552946
PAW double counting = 5.43422472 -5.42855282
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05674530
---------------------------------------------------
free energy TOTEN = -11.95098808 eV
energy without entropy = -11.95098808
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50635E-05 rms(broyden)= 0.50547E-05
rms(prec ) = 0.54871E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9366
3.7014 2.9281 2.4357 2.4357 1.6533 1.3285 1.2600 1.0619 1.0619 0.8595
0.7760 0.6311 0.4220 0.4220 0.4363 0.4363 0.1038 0.1038 0.1833 0.0395
0.0095 0.0609 0.0609 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544412
-V(xc)+E(xc) XCENC = 1.40552948
PAW double counting = 5.43422533 -5.42855342
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05648900
---------------------------------------------------
free energy TOTEN = -11.95073173 eV
energy without entropy = -11.95073173
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.69525E-05 rms(broyden)= 0.69476E-05
rms(prec ) = 0.73353E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9016
3.7052 2.9286 2.4380 2.4380 1.6527 1.3297 1.2569 1.0615 1.0615 0.8594
0.7754 0.6307 0.4369 0.4369 0.4163 0.4163 0.1815 0.1249 0.0888 0.0888
0.0671 0.0671 0.0606 0.0073 0.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544412
-V(xc)+E(xc) XCENC = 1.40552948
PAW double counting = 5.43422543 -5.42855352
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05674324
---------------------------------------------------
free energy TOTEN = -11.95098598 eV
energy without entropy = -11.95098598
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53755E-05 rms(broyden)= 0.53699E-05
rms(prec ) = 0.57790E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
3.7086 2.9296 2.4396 2.4396 1.6517 1.3346 1.2561 1.0612 1.0612 0.8591
0.7713 0.6248 0.4540 0.4540 0.3945 0.3945 0.1861 0.1861 0.1568 0.0511
0.0811 0.0811 0.0201 0.0284 0.0284 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544411
-V(xc)+E(xc) XCENC = 1.40552948
PAW double counting = 5.43422575 -5.42855384
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05634499
---------------------------------------------------
free energy TOTEN = -11.95058771 eV
energy without entropy = -11.95058771
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66448E-05 rms(broyden)= 0.66401E-05
rms(prec ) = 0.70704E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
3.7048 2.9301 2.4337 2.4337 1.6493 1.3172 1.2725 1.0724 1.0724 0.8587
0.7754 0.6292 0.4333 0.4333 0.4098 0.4098 0.1634 0.1634 0.1221 0.1294
0.0977 0.0977 0.0295 0.0295 0.0304 0.0304 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544409
-V(xc)+E(xc) XCENC = 1.40552944
PAW double counting = 5.43422326 -5.42855135
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05738978
---------------------------------------------------
free energy TOTEN = -11.95163252 eV
energy without entropy = -11.95163252
----------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54060E-05 rms(broyden)= 0.54018E-05
rms(prec ) = 0.58821E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8212
3.7113 2.9331 2.4305 2.4305 1.6501 1.3336 1.2636 1.0763 1.0763 0.8578
0.7756 0.6290 0.4377 0.4377 0.4274 0.4274 0.1806 0.1699 0.1699 0.1806
0.0888 0.0888 0.0835 0.0327 0.0327 0.0293 0.0293 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544405
-V(xc)+E(xc) XCENC = 1.40552936
PAW double counting = 5.43422492 -5.42855302
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05657280
---------------------------------------------------
free energy TOTEN = -11.95081559 eV
energy without entropy = -11.95081559
----------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66064E-05 rms(broyden)= 0.66011E-05
rms(prec ) = 0.70556E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7931
3.7117 2.9331 2.4305 2.4305 1.6501 1.3337 1.2632 1.0763 1.0763 0.8578
0.7755 0.6289 0.4373 0.4373 0.4285 0.4285 0.1815 0.1708 0.1708 0.1800
0.0887 0.0887 0.0833 0.0328 0.0328 0.0293 0.0293 0.0033 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544404
-V(xc)+E(xc) XCENC = 1.40552939
PAW double counting = 5.43422680 -5.42855490
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05694231
---------------------------------------------------
free energy TOTEN = -11.95118507 eV
energy without entropy = -11.95118507
----------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60417E-05 rms(broyden)= 0.60382E-05
rms(prec ) = 0.65143E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7761
3.7100 2.9348 2.4294 2.4294 1.6518 1.3446 1.2413 1.0786 1.0786 0.8587
0.7669 0.6117 0.5494 0.4350 0.4125 0.4125 0.2146 0.1700 0.1700 0.1570
0.1570 0.0964 0.0964 0.0891 0.0541 0.0328 0.0328 0.0297 0.0297 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544404
-V(xc)+E(xc) XCENC = 1.40552932
PAW double counting = 5.43422621 -5.42855430
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05690903
---------------------------------------------------
free energy TOTEN = -11.95115184 eV
energy without entropy = -11.95115184
----------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.69264E-05 rms(broyden)= 0.69227E-05
rms(prec ) = 0.73406E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7570
3.7157 2.9356 2.4284 2.4284 1.6526 1.3498 1.2376 1.0784 1.0784 0.8590
0.7679 0.6184 0.5113 0.4432 0.4190 0.4190 0.2046 0.2046 0.1778 0.1778
0.2036 0.0989 0.0989 0.0913 0.0913 0.0393 0.0331 0.0331 0.0297 0.0297
0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544398
-V(xc)+E(xc) XCENC = 1.40552919
PAW double counting = 5.43422719 -5.42855529
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05653510
---------------------------------------------------
free energy TOTEN = -11.95077798 eV
energy without entropy = -11.95077798
----------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62699E-05 rms(broyden)= 0.62657E-05
rms(prec ) = 0.67734E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
3.7143 2.9362 2.4303 2.4303 1.6523 1.3482 1.2371 1.0774 1.0774 0.8597
0.7679 0.6200 0.5266 0.4456 0.4456 0.4174 0.1910 0.1955 0.1955 0.2117
0.1625 0.1625 0.0989 0.0989 0.0909 0.0909 0.0331 0.0331 0.0375 0.0297
0.0297 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544398
-V(xc)+E(xc) XCENC = 1.40552923
PAW double counting = 5.43422812 -5.42855621
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05737155
---------------------------------------------------
free energy TOTEN = -11.95161439 eV
energy without entropy = -11.95161439
----------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.70517E-05 rms(broyden)= 0.70489E-05
rms(prec ) = 0.75532E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
3.7118 2.9361 2.4294 2.4294 1.6520 1.3472 1.2397 1.0767 1.0767 0.8597
0.7674 0.6184 0.5322 0.4422 0.4422 0.4181 0.1920 0.1994 0.1994 0.2147
0.1648 0.1648 0.0996 0.0996 0.0955 0.0950 0.0297 0.0297 0.0095 0.0331
0.0331 0.0376 0.0376
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544397
-V(xc)+E(xc) XCENC = 1.40552919
PAW double counting = 5.43422962 -5.42855772
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05632501
---------------------------------------------------
free energy TOTEN = -11.95056789 eV
energy without entropy = -11.95056789
----------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.67220E-05 rms(broyden)= 0.67175E-05
rms(prec ) = 0.71199E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
3.7103 2.9361 2.4288 2.4288 1.6510 1.3504 1.2320 1.0775 1.0775 0.8595
0.7654 0.6140 0.5463 0.4388 0.4388 0.4180 0.1962 0.1962 0.1722 0.2192
0.1646 0.1646 0.0942 0.0996 0.0996 0.1005 0.0914 0.0297 0.0297 0.0095
0.0331 0.0331 0.0386 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544397
-V(xc)+E(xc) XCENC = 1.40552917
PAW double counting = 5.43422908 -5.42855717
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05704350
---------------------------------------------------
free energy TOTEN = -11.95128638 eV
energy without entropy = -11.95128638
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.104 0.002 0.014
dielectric tensor component 1 : 9.944 0.001 0.005
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.02553 0.04317 -0.21232 ( -0.05429 -0.00407 0.01915)
0.04317 -0.27777 -0.02527 ( -0.00407 0.00080 0.00792)
-0.21231 -0.02525 0.19457 ( 0.01915 0.00792 -0.08090)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00081 0.00136 -0.00670
0.00136 -0.00876 -0.00080
-0.00670 -0.00080 0.00614
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.39209 0.04917 -2.13032 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 -4.39739 0.05023 2.12879 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -4.29411 -0.02817 -2.18416 ( 0.82194 6.00000)
5.09654 9.69285 5.01949 -4.38511 -0.08390 2.20528 ( 0.82205 6.00000)
5.65357 4.67217 1.49040 -4.40585 0.04847 -2.12726 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 -4.39864 0.04769 2.12790 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -4.44387 -0.07293 -2.05906 ( 0.82123 6.00000)
2.07020 0.34851 2.03869 -4.33972 -0.01472 2.02835 ( 0.82122 6.00000)
7.11856 2.51034 3.98833 -1.95336 -0.02888 -0.21777 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -1.95900 0.02500 0.20520 ( 0.82230 6.00000)
0.04818 7.53102 3.06986 -1.96630 0.02711 -0.18998 ( 0.82223 6.00000)
3.53519 2.51034 6.59895 -1.95725 -0.02492 0.19754 ( 0.82227 6.00000)
7.10674 0.00000 3.52909 7.94843 -0.03784 0.66165 ( -0.29134 12.00000)
3.58337 0.00000 0.00000 7.97549 -0.03455 -0.64485 ( -0.29209 12.00000)
0.00000 5.02068 3.52909 8.02867 0.03880 0.66543 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 8.02728 0.03683 -0.66366 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 2.69388 -0.04591 -0.18885 ( 1.67356 10.00000)
3.23081 7.53102 3.60964 2.69541 0.01817 0.20731 ( 1.67333 10.00000)
6.81418 7.53102 6.97764 2.69710 0.04547 -0.22329 ( 1.67369 10.00000)
3.93593 2.51034 3.44855 2.68488 -0.01563 0.20219 ( 1.67397 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14154 -0.00051 0.00045
--------------------------------------------------------------------------------------------------------
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 1 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 .
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 = -11.71189662
---------------------------------------------------
free energy TOTEN = -11.71189662 eV
energy without entropy = -11.71189662
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60248E+00 rms(broyden)= 0.60193E+00
rms(prec ) = 0.79402E+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 = -13.13543254
---------------------------------------------------
free energy TOTEN = -13.13543254 eV
energy without entropy = -13.13543254
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30173E+00 rms(broyden)= 0.30164E+00
rms(prec ) = 0.37822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
1.7614
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35070826
-V(xc)+E(xc) XCENC = 0.24851533
PAW double counting = 1.39780372 -1.39840317
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13652650
---------------------------------------------------
free energy TOTEN = -12.23931887 eV
energy without entropy = -12.23931887
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10498E+00 rms(broyden)= 0.10488E+00
rms(prec ) = 0.12343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
1.5288 2.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06680190
-V(xc)+E(xc) XCENC = 0.90137159
PAW double counting = 4.65784096 -4.65567400
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.73736699
---------------------------------------------------
free energy TOTEN = -11.90063034 eV
energy without entropy = -11.90063034
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28043E-01 rms(broyden)= 0.27968E-01
rms(prec ) = 0.33029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6549
1.1094 1.7298 2.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22250459
-V(xc)+E(xc) XCENC = 1.24008796
PAW double counting = 5.75625152 -5.75103402
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82355734
---------------------------------------------------
free energy TOTEN = -11.80075647 eV
energy without entropy = -11.80075647
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14257E-01 rms(broyden)= 0.14193E-01
rms(prec ) = 0.16072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7503
2.6716 1.0931 1.3518 1.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27058370
-V(xc)+E(xc) XCENC = 1.32387128
PAW double counting = 5.63293433 -5.62742107
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83698818
---------------------------------------------------
free energy TOTEN = -11.77818734 eV
energy without entropy = -11.77818734
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60984E-02 rms(broyden)= 0.60667E-02
rms(prec ) = 0.64075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7440
2.6174 2.5425 1.5175 1.1323 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29980021
-V(xc)+E(xc) XCENC = 1.38526217
PAW double counting = 5.47276296 -5.46707163
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85147645
---------------------------------------------------
free energy TOTEN = -11.76032316 eV
energy without entropy = -11.76032316
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14378E-02 rms(broyden)= 0.14002E-02
rms(prec ) = 0.16275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7227
3.0097 2.3462 1.6366 1.4713 1.0547 0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30456480
-V(xc)+E(xc) XCENC = 1.39219206
PAW double counting = 5.34018953 -5.33462633
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85225170
---------------------------------------------------
free energy TOTEN = -11.75906124 eV
energy without entropy = -11.75906124
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58556E-03 rms(broyden)= 0.56861E-03
rms(prec ) = 0.63571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6984
3.2021 2.5721 1.7970 1.2790 1.2790 0.8800 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30686396
-V(xc)+E(xc) XCENC = 1.39692100
PAW double counting = 5.33020062 -5.32464394
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85312551
---------------------------------------------------
free energy TOTEN = -11.75751179 eV
energy without entropy = -11.75751179
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60692E-03 rms(broyden)= 0.60344E-03
rms(prec ) = 0.63692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
3.1976 2.5955 2.2739 1.4884 1.4884 1.0117 1.0117 0.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30729457
-V(xc)+E(xc) XCENC = 1.39737579
PAW double counting = 5.32104782 -5.31550689
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85311571
---------------------------------------------------
free energy TOTEN = -11.75749357 eV
energy without entropy = -11.75749357
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12810E-03 rms(broyden)= 0.12527E-03
rms(prec ) = 0.13889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
3.3938 2.6881 2.4891 1.6741 1.3714 1.1774 0.9755 0.9248 0.6664
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30707635
-V(xc)+E(xc) XCENC = 1.39727297
PAW double counting = 5.33148298 -5.32594072
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85324176
---------------------------------------------------
free energy TOTEN = -11.75750289 eV
energy without entropy = -11.75750289
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.85008E-04 rms(broyden)= 0.84251E-04
rms(prec ) = 0.86507E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
3.3473 2.6796 2.6477 1.6736 1.4559 1.3117 1.0465 0.8986 0.8986 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698057
-V(xc)+E(xc) XCENC = 1.39730345
PAW double counting = 5.33352867 -5.32798536
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85336356
---------------------------------------------------
free energy TOTEN = -11.75749737 eV
energy without entropy = -11.75749737
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23434E-04 rms(broyden)= 0.22933E-04
rms(prec ) = 0.24944E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6444
3.5695 2.8364 2.4872 1.8516 1.5456 1.3087 1.1810 0.9651 0.9651 0.7435
0.6349
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30695646
-V(xc)+E(xc) XCENC = 1.39725122
PAW double counting = 5.33539411 -5.32985022
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85334688
---------------------------------------------------
free energy TOTEN = -11.75750823 eV
energy without entropy = -11.75750823
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17997E-04 rms(broyden)= 0.17889E-04
rms(prec ) = 0.18465E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
3.7359 2.8319 2.5678 2.1387 1.5965 1.2726 1.2726 1.0166 1.0166 0.9321
0.6804 0.5575
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694638
-V(xc)+E(xc) XCENC = 1.39725283
PAW double counting = 5.33537436 -5.32983101
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85335831
---------------------------------------------------
free energy TOTEN = -11.75750851 eV
energy without entropy = -11.75750851
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.76189E-05 rms(broyden)= 0.75537E-05
rms(prec ) = 0.80286E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
3.5772 2.8815 2.5532 2.2633 1.9296 1.3946 1.3946 1.0481 1.0481 0.9335
0.9335 0.6759 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694322
-V(xc)+E(xc) XCENC = 1.39725198
PAW double counting = 5.33572790 -5.33018464
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85336016
---------------------------------------------------
free energy TOTEN = -11.75750814 eV
energy without entropy = -11.75750814
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60581E-05 rms(broyden)= 0.60347E-05
rms(prec ) = 0.63522E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
3.9361 2.9835 2.6779 2.3661 2.0258 1.6325 1.3515 1.2399 1.0441 0.9503
0.9503 0.7441 0.6533 0.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694342
-V(xc)+E(xc) XCENC = 1.39724505
PAW double counting = 5.33567402 -5.33013094
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85335432
---------------------------------------------------
free energy TOTEN = -11.75750962 eV
energy without entropy = -11.75750962
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32324E-05 rms(broyden)= 0.32214E-05
rms(prec ) = 0.33166E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
3.8150 3.0178 2.7929 2.3553 2.1980 1.6569 1.3288 1.3288 1.0516 0.9163
0.9163 0.8524 0.7030 0.6332 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694188
-V(xc)+E(xc) XCENC = 1.39724655
PAW double counting = 5.33577088 -5.33022790
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85335692
---------------------------------------------------
free energy TOTEN = -11.75750927 eV
energy without entropy = -11.75750927
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22797E-05 rms(broyden)= 0.22635E-05
rms(prec ) = 0.23413E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5659
3.9263 3.0204 2.6706 2.3820 2.3820 1.7031 1.3549 1.3549 1.0276 1.0276
0.8735 0.8735 0.8493 0.6683 0.5379 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694190
-V(xc)+E(xc) XCENC = 1.39724578
PAW double counting = 5.33574568 -5.33020270
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85335616
---------------------------------------------------
free energy TOTEN = -11.75750930 eV
energy without entropy = -11.75750930
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19289E-05 rms(broyden)= 0.19261E-05
rms(prec ) = 0.19916E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
4.0003 3.0456 2.6945 2.4347 2.4347 1.7062 1.3529 1.3529 0.9446 0.9446
1.0308 0.9470 0.8764 0.6751 0.5990 0.4833 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694173
-V(xc)+E(xc) XCENC = 1.39724588
PAW double counting = 5.33575501 -5.33021204
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85335600
---------------------------------------------------
free energy TOTEN = -11.75750888 eV
energy without entropy = -11.75750888
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17771E-05 rms(broyden)= 0.17747E-05
rms(prec ) = 0.18107E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
4.0989 3.0794 2.7418 2.4225 2.4225 1.6967 1.3499 1.3499 1.0602 0.9029
0.9029 0.9524 0.9100 0.6783 0.5943 0.5943 0.4664 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694179
-V(xc)+E(xc) XCENC = 1.39724611
PAW double counting = 5.33575708 -5.33021414
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85335667
---------------------------------------------------
free energy TOTEN = -11.75750940 eV
energy without entropy = -11.75750940
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16590E-05 rms(broyden)= 0.16565E-05
rms(prec ) = 0.16911E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
4.1806 3.1023 2.7488 2.3961 2.3961 1.6957 1.3541 1.3541 1.0087 1.0087
0.9678 0.9678 0.8107 0.5495 0.5495 0.6699 0.5823 0.4593 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694182
-V(xc)+E(xc) XCENC = 1.39724620
PAW double counting = 5.33576104 -5.33021809
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85335618
---------------------------------------------------
free energy TOTEN = -11.75750885 eV
energy without entropy = -11.75750885
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16459E-05 rms(broyden)= 0.16442E-05
rms(prec ) = 0.16747E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
4.0821 3.1136 2.8343 2.3619 2.2396 1.7104 1.3725 1.3725 1.0695 0.9653
0.9519 0.9519 0.7208 0.7208 0.7964 0.6617 0.5124 0.3845 0.3845 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694178
-V(xc)+E(xc) XCENC = 1.39724628
PAW double counting = 5.33576266 -5.33021971
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85335637
---------------------------------------------------
free energy TOTEN = -11.75750892 eV
energy without entropy = -11.75750892
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.003 24.551 -0.002
dielectric tensor component 2 : 0.001 9.746 -0.001
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.05380 -0.14998 -0.05899 ( -0.00241 0.01621 0.00684)
-0.15000 -0.02989 -0.05595 ( 0.01621 0.00541 -0.00076)
-0.05899 -0.05593 0.00975 ( 0.00684 -0.00076 0.00293)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00170 -0.00473 -0.00186
-0.00473 -0.00094 -0.00176
-0.00186 -0.00176 0.00031
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07623 -2.13843 0.00116 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 0.07168 -2.13546 0.00213 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -0.06208 -2.10991 0.01138 ( 0.82194 6.00000)
5.09654 9.69285 5.01949 -0.09177 -2.10208 0.01987 ( 0.82205 6.00000)
5.65357 4.67217 1.49040 0.07102 -2.14564 -0.00247 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 0.07649 -2.14703 -0.00232 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -0.08694 -2.17314 -0.01153 ( 0.82123 6.00000)
2.07020 0.34851 2.03869 -0.05762 -2.17917 -0.01781 ( 0.82122 6.00000)
7.11856 2.51034 3.98833 -0.08845 -6.45694 -0.00169 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -0.02194 -6.45245 0.00821 ( 0.82230 6.00000)
0.04818 7.53102 3.06986 0.08636 -6.44099 0.00608 ( 0.82223 6.00000)
3.53519 2.51034 6.59895 0.02145 -6.45893 -0.00784 ( 0.82227 6.00000)
7.10674 0.00000 3.52909 -0.06057 8.03556 0.82390 ( -0.29134 12.00000)
3.58337 0.00000 0.00000 -0.06210 8.05404 -0.82852 ( -0.29209 12.00000)
0.00000 5.02068 3.52909 0.06410 8.05003 -0.82941 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 0.06378 8.05397 0.82941 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 -0.01494 2.70468 0.00081 ( 1.67356 10.00000)
3.23081 7.53102 3.60964 -0.01354 2.70499 -0.00343 ( 1.67333 10.00000)
6.81418 7.53102 6.97764 0.01446 2.69566 -0.00149 ( 1.67369 10.00000)
3.93593 2.51034 3.44855 0.01393 2.69565 0.00349 ( 1.67397 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00044 0.05441 -0.00007
--------------------------------------------------------------------------------------------------------
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 1 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 .
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 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 = -11.32749026
---------------------------------------------------
free energy TOTEN = -11.32749026 eV
energy without entropy = -11.32749026
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60487E+00 rms(broyden)= 0.60456E+00
rms(prec ) = 0.81447E+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 = -12.97418753
---------------------------------------------------
free energy TOTEN = -12.97418753 eV
energy without entropy = -12.97418753
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29966E+00 rms(broyden)= 0.29963E+00
rms(prec ) = 0.37898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
1.6766
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36453313
-V(xc)+E(xc) XCENC = 0.24847259
PAW double counting = 1.44175391 -1.44287226
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88903127
---------------------------------------------------
free energy TOTEN = -12.00621016 eV
energy without entropy = -12.00621016
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11141E+00 rms(broyden)= 0.11136E+00
rms(prec ) = 0.13125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
1.3599 2.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03591841
-V(xc)+E(xc) XCENC = 0.84751544
PAW double counting = 4.76277821 -4.76114721
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.47164156
---------------------------------------------------
free energy TOTEN = -11.65841352 eV
energy without entropy = -11.65841352
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39953E-01 rms(broyden)= 0.39927E-01
rms(prec ) = 0.47238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6253
1.1990 2.1079 1.5690
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21247905
-V(xc)+E(xc) XCENC = 1.16443703
PAW double counting = 6.00176803 -5.99735201
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.53344441
---------------------------------------------------
free energy TOTEN = -11.57707040 eV
energy without entropy = -11.57707040
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17333E-01 rms(broyden)= 0.17302E-01
rms(prec ) = 0.19414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
1.1676 1.1676 2.2109 2.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28169227
-V(xc)+E(xc) XCENC = 1.29904739
PAW double counting = 5.92793526 -5.92266149
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.54594060
---------------------------------------------------
free energy TOTEN = -11.52331172 eV
energy without entropy = -11.52331172
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.75423E-02 rms(broyden)= 0.75233E-02
rms(prec ) = 0.84501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
2.6375 2.3217 1.4321 1.1364 0.8352
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30392288
-V(xc)+E(xc) XCENC = 1.34996830
PAW double counting = 5.65408746 -5.64864007
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57302304
---------------------------------------------------
free energy TOTEN = -11.52153023 eV
energy without entropy = -11.52153023
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20416E-02 rms(broyden)= 0.20265E-02
rms(prec ) = 0.23035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
2.9727 2.3449 1.6153 1.1797 1.1196 0.7586
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31615653
-V(xc)+E(xc) XCENC = 1.37156122
PAW double counting = 5.48728666 -5.48185844
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56873031
---------------------------------------------------
free energy TOTEN = -11.50789739 eV
energy without entropy = -11.50789739
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61754E-03 rms(broyden)= 0.60914E-03
rms(prec ) = 0.71525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
3.0599 2.2946 1.7952 1.3154 1.1621 0.9017 0.7015
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32006240
-V(xc)+E(xc) XCENC = 1.37768303
PAW double counting = 5.43926191 -5.43386176
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57110993
---------------------------------------------------
free energy TOTEN = -11.50808916 eV
energy without entropy = -11.50808916
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37170E-03 rms(broyden)= 0.36950E-03
rms(prec ) = 0.39586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
3.0812 2.2121 2.2121 1.3745 1.2441 0.9819 0.9819 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32035712
-V(xc)+E(xc) XCENC = 1.37846084
PAW double counting = 5.43902507 -5.43362863
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57073134
---------------------------------------------------
free energy TOTEN = -11.50723118 eV
energy without entropy = -11.50723118
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18234E-03 rms(broyden)= 0.18168E-03
rms(prec ) = 0.20864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6645
3.2824 2.6476 2.4848 1.6415 1.3872 1.0494 1.0397 0.7996 0.6483
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32028796
-V(xc)+E(xc) XCENC = 1.37847757
PAW double counting = 5.44494806 -5.43955365
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57097566
---------------------------------------------------
free energy TOTEN = -11.50739163 eV
energy without entropy = -11.50739163
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30250E-04 rms(broyden)= 0.29517E-04
rms(prec ) = 0.39056E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
3.1317 2.5631 2.5631 1.6589 1.3912 1.1248 0.9719 0.9719 0.7977 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013971
-V(xc)+E(xc) XCENC = 1.37844239
PAW double counting = 5.44775309 -5.44236117
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57100343
---------------------------------------------------
free energy TOTEN = -11.50730883 eV
energy without entropy = -11.50730883
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25894E-04 rms(broyden)= 0.25758E-04
rms(prec ) = 0.29045E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
3.2416 2.6481 2.5049 1.7763 1.4650 1.1228 1.1228 1.0653 0.8531 0.7304
0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32011783
-V(xc)+E(xc) XCENC = 1.37838755
PAW double counting = 5.44801924 -5.44262708
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57101650
---------------------------------------------------
free energy TOTEN = -11.50735461 eV
energy without entropy = -11.50735461
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12296E-04 rms(broyden)= 0.12227E-04
rms(prec ) = 0.13111E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
3.5563 2.7962 2.5010 2.0360 1.5471 1.2101 1.2101 1.0210 1.0210 0.8226
0.6668 0.5692
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010959
-V(xc)+E(xc) XCENC = 1.37839259
PAW double counting = 5.44814000 -5.44274811
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102416
---------------------------------------------------
free energy TOTEN = -11.50734929 eV
energy without entropy = -11.50734929
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.72275E-05 rms(broyden)= 0.71990E-05
rms(prec ) = 0.80756E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
3.5021 2.9130 2.4950 2.3512 1.7267 1.3865 1.2093 1.0282 0.9540 0.9540
0.7910 0.6503 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32011020
-V(xc)+E(xc) XCENC = 1.37839816
PAW double counting = 5.44840929 -5.44301761
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57103467
---------------------------------------------------
free energy TOTEN = -11.50735503 eV
energy without entropy = -11.50735503
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33116E-05 rms(broyden)= 0.32960E-05
rms(prec ) = 0.35746E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
3.4979 2.9414 2.4944 2.3568 1.7826 1.4429 1.2340 1.0662 0.9582 0.9582
0.8076 0.6670 0.6027 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010814
-V(xc)+E(xc) XCENC = 1.37838818
PAW double counting = 5.44836582 -5.44297435
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102394
---------------------------------------------------
free energy TOTEN = -11.50735244 eV
energy without entropy = -11.50735244
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27963E-05 rms(broyden)= 0.27913E-05
rms(prec ) = 0.31701E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4845
3.5367 2.9617 2.5716 2.3552 1.8324 1.5162 1.2896 1.1032 0.9900 0.9900
0.8187 0.6934 0.6668 0.5723 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010734
-V(xc)+E(xc) XCENC = 1.37838750
PAW double counting = 5.44838060 -5.44298914
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102924
---------------------------------------------------
free energy TOTEN = -11.50735761 eV
energy without entropy = -11.50735761
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26581E-05 rms(broyden)= 0.26512E-05
rms(prec ) = 0.27878E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
3.5779 2.9711 2.6028 2.3483 1.8805 1.6073 1.3344 1.1383 1.0133 1.0133
0.8081 0.6475 0.7154 0.7154 0.4914 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010697
-V(xc)+E(xc) XCENC = 1.37838778
PAW double counting = 5.44838656 -5.44299513
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102540
---------------------------------------------------
free energy TOTEN = -11.50735316 eV
energy without entropy = -11.50735316
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20408E-05 rms(broyden)= 0.20333E-05
rms(prec ) = 0.21750E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
3.7067 2.9780 2.5695 2.3375 1.9911 1.6548 1.3371 1.1746 1.0082 1.0082
0.8078 0.7200 0.7200 0.6465 0.5094 0.4100 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010674
-V(xc)+E(xc) XCENC = 1.37838802
PAW double counting = 5.44839348 -5.44300206
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102802
---------------------------------------------------
free energy TOTEN = -11.50735531 eV
energy without entropy = -11.50735531
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22254E-05 rms(broyden)= 0.22236E-05
rms(prec ) = 0.23014E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
3.7355 2.9793 2.5593 2.3312 2.0019 1.6664 1.3354 1.1778 1.0078 1.0078
0.8052 0.7027 0.7027 0.6154 0.5058 0.5058 0.3783 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010669
-V(xc)+E(xc) XCENC = 1.37838845
PAW double counting = 5.44840108 -5.44300966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102439
---------------------------------------------------
free energy TOTEN = -11.50735121 eV
energy without entropy = -11.50735121
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18277E-05 rms(broyden)= 0.18256E-05
rms(prec ) = 0.19086E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
3.7782 2.9920 2.5730 2.2891 2.1521 1.6752 1.3353 1.1976 1.0122 1.0122
0.8121 0.5746 0.5746 0.6897 0.6897 0.6035 0.4425 0.2546 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010667
-V(xc)+E(xc) XCENC = 1.37838853
PAW double counting = 5.44840282 -5.44301140
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102550
---------------------------------------------------
free energy TOTEN = -11.50735222 eV
energy without entropy = -11.50735222
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20851E-05 rms(broyden)= 0.20833E-05
rms(prec ) = 0.21534E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
3.8273 3.0044 2.6402 2.3068 2.1313 1.6888 1.3414 1.1966 1.0092 1.0092
0.6732 0.6732 0.7720 0.7720 0.6751 0.5742 0.4059 0.4059 0.1093 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010662
-V(xc)+E(xc) XCENC = 1.37838858
PAW double counting = 5.44840627 -5.44301486
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102948
---------------------------------------------------
free energy TOTEN = -11.50735610 eV
energy without entropy = -11.50735610
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15679E-05 rms(broyden)= 0.15652E-05
rms(prec ) = 0.16260E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
3.8328 3.0066 2.6423 2.2905 2.1477 1.6917 1.3418 1.2042 1.0109 1.0109
0.7187 0.7187 0.7731 0.7233 0.7233 0.6032 0.4289 0.2741 0.2741 0.0917
0.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010661
-V(xc)+E(xc) XCENC = 1.37838864
PAW double counting = 5.44840662 -5.44301521
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102390
---------------------------------------------------
free energy TOTEN = -11.50735045 eV
energy without entropy = -11.50735045
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20039E-05 rms(broyden)= 0.20022E-05
rms(prec ) = 0.20685E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
3.8417 3.0076 2.6417 2.2857 2.1604 1.6899 1.3408 1.2036 1.0106 1.0106
0.7243 0.7243 0.7603 0.7603 0.7047 0.6002 0.4251 0.0260 0.2732 0.2732
0.0960 0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010662
-V(xc)+E(xc) XCENC = 1.37838867
PAW double counting = 5.44840769 -5.44301628
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102969
---------------------------------------------------
free energy TOTEN = -11.50735623 eV
energy without entropy = -11.50735623
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17433E-05 rms(broyden)= 0.17414E-05
rms(prec ) = 0.17999E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
3.8483 3.0101 2.6405 2.2839 2.1689 1.6868 1.3398 1.2017 1.0120 1.0120
0.7393 0.7393 0.7691 0.7279 0.7279 0.6087 0.4455 0.0874 0.2775 0.2775
0.0127 0.1033 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010662
-V(xc)+E(xc) XCENC = 1.37838868
PAW double counting = 5.44840789 -5.44301647
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57102444
---------------------------------------------------
free energy TOTEN = -11.50735097 eV
energy without entropy = -11.50735097
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19281E-05 rms(broyden)= 0.19260E-05
rms(prec ) = 0.20041E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
3.8753 3.0119 2.6388 2.2891 2.1722 1.6897 1.3395 1.2080 1.0134 1.0134
0.7178 0.7178 0.7728 0.7267 0.7267 0.6144 0.4565 0.0974 0.2821 0.2821
0.0128 0.1790 0.1009 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32010662
-V(xc)+E(xc) XCENC = 1.37838868
PAW double counting = 5.44840779 -5.44301638
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57103236
---------------------------------------------------
free energy TOTEN = -11.50735889 eV
energy without entropy = -11.50735889
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.014 -0.002 24.053
dielectric tensor component 3 : 0.005 -0.001 9.569
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.01579 0.05732 0.27173 ( 0.02629 0.00735 -0.06389)
0.05730 0.07442 -0.11845 ( 0.00735 0.00313 0.00280)
0.27176 -0.11845 -0.07135 ( -0.06389 0.00280 -0.00399)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00050 0.00181 0.00857
0.00181 0.00235 -0.00374
0.00857 -0.00374 -0.00225
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.05798 0.05009 -4.14930 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 2.06070 -0.05202 -4.14650 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -2.03173 -0.01646 -4.20783 ( 0.82194 6.00000)
5.09654 9.69285 5.01949 2.10651 0.09373 -4.15281 ( 0.82205 6.00000)
5.65357 4.67217 1.49040 -2.06736 0.05298 -4.15338 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 2.06345 -0.05190 -4.15544 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -2.09034 -0.08916 -4.07301 ( 0.82123 6.00000)
2.07020 0.34851 2.03869 1.99741 0.01059 -4.12469 ( 0.82122 6.00000)
7.11856 2.51034 3.98833 0.00305 0.00597 -2.20452 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -0.02250 -0.00513 -2.20320 ( 0.82230 6.00000)
0.04818 7.53102 3.06986 0.03312 -0.00418 -2.21027 ( 0.82223 6.00000)
3.53519 2.51034 6.59895 -0.01803 0.00594 -2.21224 ( 0.82227 6.00000)
7.10674 0.00000 3.52909 -0.83558 -1.11411 7.76428 ( -0.29134 12.00000)
3.58337 0.00000 0.00000 0.85708 1.11453 7.76823 ( -0.29209 12.00000)
0.00000 5.02068 3.52909 -0.84860 1.11716 7.79327 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 0.84905 -1.11886 7.79030 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 -0.23199 -0.00792 2.72178 ( 1.67356 10.00000)
3.23081 7.53102 3.60964 0.20538 -0.02004 2.73754 ( 1.67333 10.00000)
6.81418 7.53102 6.97764 -0.21622 0.00931 2.73557 ( 1.67369 10.00000)
3.93593 2.51034 3.44855 0.24416 0.01951 2.72424 ( 1.67397 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00041 0.00002 0.04201
--------------------------------------------------------------------------------------------------------
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 1 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 .
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
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.943531 0.000923 0.005078
0.000880 9.746318 -0.000610
0.004942 -0.000618 9.569084
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1 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 .
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
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.943531 0.000923 0.005078
0.000880 9.746318 -0.000610
0.004942 -0.000618 9.569084
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.02553 -0.27777 0.19457 0.04317 -0.02525 -0.21232
y 0.05380 -0.02989 0.00975 -0.15000 -0.05593 -0.05899
z 0.01579 0.07442 -0.07135 0.05730 -0.11845 0.27173
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00081 -0.00876 0.00614 0.00136 -0.00080 -0.00670
y 0.00170 -0.00094 0.00031 -0.00473 -0.00176 -0.00186
z 0.00050 0.00235 -0.00225 0.00181 -0.00374 0.00857
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.38501 0.04919 -2.13034
2 0.07626 -2.14115 0.00117
3 -2.05796 0.05009 -4.15140
ion 2
1 -4.39031 0.05025 2.12877
2 0.07170 -2.13818 0.00214
3 2.06072 -0.05202 -4.14861
ion 3
1 -4.28704 -0.02815 -2.18418
2 -0.06205 -2.11263 0.01138
3 -2.03171 -0.01646 -4.20993
ion 4
1 -4.37803 -0.08387 2.20526
2 -0.09175 -2.10480 0.01988
3 2.10653 0.09373 -4.15491
ion 5
1 -4.39877 0.04850 -2.12728
2 0.07104 -2.14836 -0.00247
3 -2.06733 0.05298 -4.15548
ion 6
1 -4.39156 0.04772 2.12788
2 0.07651 -2.14976 -0.00232
3 2.06347 -0.05191 -4.15754
ion 7
1 -4.43679 -0.07291 -2.05908
2 -0.08692 -2.17586 -0.01153
3 -2.09032 -0.08916 -4.07511
ion 8
1 -4.33264 -0.01469 2.02833
2 -0.05760 -2.18189 -0.01781
3 1.99743 0.01059 -4.12680
ion 9
1 -1.94628 -0.02885 -0.21779
2 -0.08843 -6.45966 -0.00168
3 0.00308 0.00597 -2.20662
ion 10
1 -1.95193 0.02503 0.20517
2 -0.02192 -6.45517 0.00822
3 -0.02248 -0.00513 -2.20530
ion 11
1 -1.95922 0.02714 -0.19000
2 0.08638 -6.44371 0.00608
3 0.03314 -0.00418 -2.21237
ion 12
1 -1.95018 -0.02490 0.19752
2 0.02148 -6.46165 -0.00784
3 -0.01801 0.00594 -2.21434
ion 13
1 7.95550 -0.03781 0.66163
2 -0.06055 8.03284 0.82391
3 -0.83556 -1.11411 7.76218
ion 14
1 7.98257 -0.03452 -0.64488
2 -0.06208 8.05132 -0.82852
3 0.85710 1.11453 7.76613
ion 15
1 8.03575 0.03882 0.66541
2 0.06412 8.04731 -0.82941
3 -0.84858 1.11716 7.79117
ion 16
1 8.03436 0.03685 -0.66368
2 0.06381 8.05125 0.82941
3 0.84907 -1.11886 7.78820
ion 17
1 2.70096 -0.04589 -0.18887
2 -0.01492 2.70196 0.00082
3 -0.23197 -0.00793 2.71968
ion 18
1 2.70249 0.01819 0.20729
2 -0.01352 2.70227 -0.00342
3 0.20540 -0.02004 2.73544
ion 19
1 2.70418 0.04550 -0.22331
2 0.01448 2.69294 -0.00149
3 -0.21620 0.00931 2.73347
ion 20
1 2.69196 -0.01561 0.20217
2 0.01395 2.69293 0.00350
3 0.24418 0.01950 2.72214
--------------------------------------------------------------------------------------------------------
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 2.115 0.011 3.280
4 1.154 2.117 0.011 3.282
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.106 0.010 3.271
8 1.154 2.105 0.010 3.269
9 1.155 2.115 0.011 3.281
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 5.990 1.444 9.529
14 2.095 5.990 1.441 9.526
15 2.095 5.990 1.441 9.525
16 2.095 5.990 1.441 9.526
17 2.018 5.842 0.478 8.339
18 2.018 5.842 0.477 8.337
19 2.018 5.842 0.479 8.340
20 2.019 5.843 0.480 8.342
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 598.176
User time (sec): 593.326
System time (sec): 4.850
Elapsed time (sec): 612.205
Maximum memory used (kb): 201640.
Average memory used (kb): N/A
Minor page faults: 31514
Major page faults: 69
Voluntary context switches: 192592