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 23:37:29
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.256 0.565- 15 2.49 13 2.61 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- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.000 0.000 0.500- 11 2.55 7 2.56 3 2.56 8 2.57 4 2.57 9 2.61 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.49 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
13 4.09 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 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 0.255975000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
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 0.25597500 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
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 2.57033670 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
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) : 0.6037282E+03 (-0.5419576E+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 = -9040.05011203
-Hartree energ DENC = -2177.20825376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36304022
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00973433
eigenvalues EBANDS = -576.88934256
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.72822988 eV
energy without entropy = 603.73796421 energy(sigma->0) = 603.73309704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.7026038E+03 (-0.6921876E+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 = -9040.05011203
-Hartree energ DENC = -2177.20825376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36304022
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.50287147
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.87556470 eV
energy without entropy = -98.87556470 energy(sigma->0) = -98.87556470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13056
total energy-change (2. order) :-0.4036599E+02 (-0.4030167E+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 = -9040.05011203
-Hartree energ DENC = -2177.20825376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36304022
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.86886209
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.24155532 eV
energy without entropy = -139.24155532 energy(sigma->0) = -139.24155532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9280
total energy-change (2. order) :-0.3655849E+00 (-0.3655525E+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 = -9040.05011203
-Hartree energ DENC = -2177.20825376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36304022
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.23444702
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60714025 eV
energy without entropy = -139.60714025 energy(sigma->0) = -139.60714025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.6344880E-02 (-0.6344809E-02)
number of electron 160.0000177 magnetization
augmentation part -16.1309891 magnetization
Broyden mixing:
rms(total) = 0.31182E+01 rms(broyden)= 0.31179E+01
rms(prec ) = 0.36172E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2177.20825376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36304022
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.24079190
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61348513 eV
energy without entropy = -139.61348513 energy(sigma->0) = -139.61348513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8256
total energy-change (2. order) : 0.1190521E+02 (-0.3272306E+01)
number of electron 160.0000167 magnetization
augmentation part -15.2630982 magnetization
Broyden mixing:
rms(total) = 0.15981E+01 rms(broyden)= 0.15979E+01
rms(prec ) = 0.16443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
1.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2114.86958357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.04033419
PAW double counting = 10940.41791962 -10831.13662446
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.96883356
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.70827805 eV
energy without entropy = -127.70827805 energy(sigma->0) = -127.70827805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.3346229E-01 (-0.2659587E+00)
number of electron 160.0000162 magnetization
augmentation part -15.3021602 magnetization
Broyden mixing:
rms(total) = 0.87431E+00 rms(broyden)= 0.87419E+00
rms(prec ) = 0.89996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8318
1.2129 2.4507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2105.08749205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63564135
PAW double counting = 13435.07479088 -13328.65409852
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.51909172
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74174034 eV
energy without entropy = -127.74174034 energy(sigma->0) = -127.74174034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8000
total energy-change (2. order) :-0.6694702E-01 (-0.8317214E-01)
number of electron 160.0000162 magnetization
augmentation part -15.4884717 magnetization
Broyden mixing:
rms(total) = 0.15252E+00 rms(broyden)= 0.15246E+00
rms(prec ) = 0.20775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
2.3753 1.0577 1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2117.64247760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72932949
PAW double counting = 16317.46354224 -16207.72882166
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.43876955
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.80868736 eV
energy without entropy = -127.80868736 energy(sigma->0) = -127.80868736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5245610E-01 (-0.2959240E-01)
number of electron 160.0000162 magnetization
augmentation part -15.3732492 magnetization
Broyden mixing:
rms(total) = 0.48527E-01 rms(broyden)= 0.48502E-01
rms(prec ) = 0.59091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
2.2663 1.3576 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2112.72513941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75491562
PAW double counting = 16168.73969404 -16060.03635438
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.29785685
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75623126 eV
energy without entropy = -127.75623126 energy(sigma->0) = -127.75623126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9152
total energy-change (2. order) :-0.3797588E-03 (-0.1827830E-02)
number of electron 160.0000162 magnetization
augmentation part -15.4002551 magnetization
Broyden mixing:
rms(total) = 0.22153E-01 rms(broyden)= 0.22147E-01
rms(prec ) = 0.27745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5668
2.6455 2.2797 1.0560 1.0560 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2115.04590415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83302552
PAW double counting = 16098.67964976 -15989.55823271
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.47365916
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75661102 eV
energy without entropy = -127.75661102 energy(sigma->0) = -127.75661102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.2014180E-02 (-0.2937473E-03)
number of electron 160.0000162 magnetization
augmentation part -15.3951413 magnetization
Broyden mixing:
rms(total) = 0.13398E-01 rms(broyden)= 0.13397E-01
rms(prec ) = 0.15645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
2.5712 2.3076 1.1398 1.1398 0.8590 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.42731116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96691148
PAW double counting = 16115.95618759 -16006.52097527
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.54194756
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75862520 eV
energy without entropy = -127.75862520 energy(sigma->0) = -127.75862520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.7965555E-04 (-0.6190175E-04)
number of electron 160.0000162 magnetization
augmentation part -15.3886232 magnetization
Broyden mixing:
rms(total) = 0.40796E-02 rms(broyden)= 0.40786E-02
rms(prec ) = 0.44625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
2.5960 2.5960 1.4021 1.4021 0.9793 0.9793 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.08889896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95983998
PAW double counting = 16106.61137815 -15997.26221592
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.78715851
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75854554 eV
energy without entropy = -127.75854554 energy(sigma->0) = -127.75854554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.4753667E-04 (-0.5854862E-05)
number of electron 160.0000162 magnetization
augmentation part -15.3893066 magnetization
Broyden mixing:
rms(total) = 0.25183E-02 rms(broyden)= 0.25183E-02
rms(prec ) = 0.29767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.7995 2.4488 1.5618 1.5618 0.9875 0.9875 0.8603 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.15126883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96214284
PAW double counting = 16092.68084381 -15983.34298277
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.71583784
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75859308 eV
energy without entropy = -127.75859308 energy(sigma->0) = -127.75859308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) :-0.3420566E-05 (-0.2243321E-05)
number of electron 160.0000162 magnetization
augmentation part -15.3884332 magnetization
Broyden mixing:
rms(total) = 0.47583E-03 rms(broyden)= 0.47568E-03
rms(prec ) = 0.56553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.9404 2.4301 1.9084 1.2860 1.2860 0.9782 0.9782 0.8383 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.11774516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96494283
PAW double counting = 16097.00892787 -15987.68516493
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73806683
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75859650 eV
energy without entropy = -127.75859650 energy(sigma->0) = -127.75859650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.1202570E-05 (-0.3313878E-06)
number of electron 160.0000162 magnetization
augmentation part -15.3883809 magnetization
Broyden mixing:
rms(total) = 0.44024E-03 rms(broyden)= 0.44001E-03
rms(prec ) = 0.50373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
3.1130 2.6142 1.7936 1.7936 1.3163 1.3163 0.9280 0.9280 0.8090 0.7541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.10922261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96542206
PAW double counting = 16097.25466374 -15987.93653096
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.74143965
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75859770 eV
energy without entropy = -127.75859770 energy(sigma->0) = -127.75859770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.3188143E-07 (-0.1305553E-06)
number of electron 160.0000162 magnetization
augmentation part -15.3883809 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.12888855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96610481
PAW double counting = 16096.89082857 -15987.56963172
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.72552051
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75859767 eV
energy without entropy = -127.75859767 energy(sigma->0) = -127.75859767
--------------------------------------------------------------------------------------------------------
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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11 -86.4345 12 -86.4355 13 -80.4036 14 -80.3495 15 -80.2501
16 -80.3121 17 -35.0211 18 -35.0183 19 -35.0184 20 -35.0207
E-fermi : 3.9210 XC(G=0): -9.4177 alpha+bet :-11.1188
Fermi energy: 3.9210003295
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k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
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k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3832 2.00000
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3 -45.2987 2.00000
4 -45.2459 2.00000
5 -23.4237 2.00000
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31 -8.0343 2.00000
32 -8.0341 2.00000
33 -7.5729 2.00000
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127 11.7738 0.00000
128 11.7745 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
39.519 45.385 -0.002 -0.002 0.001 -0.002 -0.003 0.002
45.385 52.124 -0.002 -0.002 0.002 -0.002 -0.003 0.002
-0.002 -0.002 8.261 -0.000 -0.000 11.198 -0.001 -0.000
-0.002 -0.002 -0.000 8.264 0.004 -0.001 11.203 0.005
0.001 0.002 -0.000 0.004 8.265 -0.000 0.005 11.203
-0.002 -0.002 11.198 -0.001 -0.000 15.199 -0.001 -0.000
-0.003 -0.003 -0.001 11.203 0.005 -0.001 15.205 0.006
0.002 0.002 -0.000 0.005 11.203 -0.000 0.006 15.206
total augmentation occupancy for first ion, spin component: 1
9.169 -4.935 -0.137 -0.245 0.135 0.054 0.099 -0.048
-4.935 3.036 0.121 0.213 -0.121 -0.044 -0.079 0.040
-0.137 0.121 3.792 -0.003 -0.032 -1.053 0.011 0.014
-0.245 0.213 -0.003 4.339 0.551 0.010 -1.354 -0.302
0.135 -0.121 -0.032 0.551 4.357 0.013 -0.302 -1.365
0.054 -0.044 -1.053 0.010 0.013 0.315 -0.004 -0.006
0.099 -0.079 0.011 -1.354 -0.302 -0.004 0.450 0.137
-0.048 0.040 0.014 -0.302 -1.365 -0.006 0.137 0.456
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3051.68601 -2953.65487 -3034.73491 1.92539 -6.80397 -0.03051
Hartree 686.47343 738.55017 691.09254 0.94786 -2.78432 -0.01651
E(xc) -591.87974 -591.70616 -591.83097 0.00330 -0.01656 -0.00015
Local -509.69947 -660.08938 -530.94183 -2.82578 9.80126 0.05095
n-local 708.33491 709.71413 709.49093 0.02329 -0.07285 0.00063
augment -226.21993 -226.22508 -226.50716 0.00079 -0.01983 -0.00033
Kinetic 2417.44339 2416.47590 2415.88732 -0.06004 -0.25013 -0.00430
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9702803 -1.6721406 -2.2809484 0.0148065 -0.1463996 -0.0002289
in kB -6.2148598 -5.2744368 -7.1948009 0.0467040 -0.4617887 -0.0007221
external PRESSURE = -6.2280325 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
-----------------------------------------------------------------------------------------------
0.118E+02 -.135E+02 -.194E+02 -.120E+02 0.137E+02 0.195E+02 0.268E+00 -.189E+00 -.953E-01 0.941E-04 -.177E-03 -.981E-04
-.129E+02 0.125E+02 -.183E+02 0.132E+02 -.127E+02 0.184E+02 -.229E+00 0.286E+00 -.132E+00 -.112E-03 0.171E-03 -.745E-04
-.128E+02 -.128E+02 0.183E+02 0.130E+02 0.130E+02 -.183E+02 -.243E+00 -.207E+00 0.144E+00 -.136E-03 -.205E-03 0.739E-04
0.117E+02 0.118E+02 0.192E+02 -.119E+02 -.121E+02 -.193E+02 0.281E+00 0.319E+00 0.110E+00 0.923E-04 0.198E-03 0.123E-03
-.119E+02 0.125E+02 0.194E+02 0.121E+02 -.127E+02 -.196E+02 -.263E+00 0.289E+00 0.751E-01 -.943E-04 0.171E-03 0.992E-04
0.130E+02 -.134E+02 0.185E+02 -.133E+02 0.136E+02 -.186E+02 0.225E+00 -.183E+00 0.109E+00 0.111E-03 -.178E-03 0.748E-04
0.129E+02 0.118E+02 -.183E+02 -.131E+02 -.120E+02 0.184E+02 0.239E+00 0.312E+00 -.123E+00 0.137E-03 0.198E-03 -.749E-04
-.118E+02 -.128E+02 -.194E+02 0.120E+02 0.130E+02 0.195E+02 -.279E+00 -.209E+00 -.872E-01 -.920E-04 -.205E-03 -.124E-03
-.125E+02 0.187E+02 -.302E+02 0.126E+02 -.181E+02 0.305E+02 -.584E-01 -.129E+01 -.217E+00 0.922E-04 0.160E-04 -.947E-04
0.125E+02 -.486E+00 -.300E+02 -.126E+02 0.521E+00 0.303E+02 0.540E-01 0.318E-01 -.249E+00 -.935E-04 0.747E-04 -.939E-04
0.125E+02 -.120E+01 0.300E+02 -.126E+02 0.110E+01 -.303E+02 0.542E-01 0.298E+00 0.249E+00 -.948E-04 0.361E-04 0.890E-04
-.125E+02 0.717E+00 0.300E+02 0.126E+02 -.735E+00 -.303E+02 -.542E-01 -.268E-01 0.249E+00 0.946E-04 -.688E-04 0.935E-04
0.205E+00 -.767E+01 -.191E+01 -.192E+00 0.731E+01 0.183E+01 -.851E-02 0.400E+00 0.757E-01 -.219E-05 -.871E-06 -.130E-06
-.190E-01 -.174E+00 0.158E+00 0.189E-01 0.173E+00 -.155E+00 0.880E-03 -.218E-02 0.605E-02 -.283E-05 -.633E-05 -.759E-07
-.224E+00 -.807E+01 0.208E+01 0.212E+00 0.776E+01 -.201E+01 0.945E-02 0.428E+00 -.839E-01 -.762E-06 0.106E-04 -.582E-05
0.190E-01 -.129E+00 -.164E+00 -.192E-01 0.129E+00 0.158E+00 -.785E-03 -.264E-02 -.537E-02 0.355E-05 -.814E-05 -.175E-05
0.316E+02 0.235E+01 0.130E+02 -.312E+02 -.225E+01 -.129E+02 -.380E+00 -.588E-01 -.880E-01 -.700E-04 -.352E-04 -.113E-03
-.316E+02 -.124E+01 0.130E+02 0.312E+02 0.116E+01 -.129E+02 0.379E+00 0.496E-01 -.823E-01 0.716E-04 0.372E-04 -.115E-03
-.316E+02 -.130E+01 -.130E+02 0.312E+02 0.122E+01 0.129E+02 0.379E+00 0.461E-01 0.818E-01 0.691E-04 0.423E-04 0.118E-03
0.315E+02 0.223E+01 -.130E+02 -.311E+02 -.213E+01 0.129E+02 -.375E+00 -.544E-01 0.839E-01 -.727E-04 -.272E-04 0.115E-03
-----------------------------------------------------------------------------------------------
-.611E-03 -.235E+00 -.214E-01 0.355E-14 0.218E-13 0.213E-13 -.561E-03 0.238E+00 0.201E-01 -.508E-05 0.448E-04 -.915E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.057950 0.007634 0.024494
2.07020 4.67217 2.03869 0.023796 0.053411 -0.053349
5.65357 0.34851 1.49040 0.011814 -0.015141 0.060587
5.09654 9.69285 5.01949 0.065776 0.080754 -0.009933
5.65357 4.67217 1.49040 -0.052713 0.055309 -0.031793
5.09654 5.36919 5.01949 -0.028914 0.009517 0.042551
1.51317 9.69285 5.56779 -0.014693 0.078754 -0.051257
2.07020 0.34851 2.03869 -0.062164 -0.016667 0.022378
7.11856 2.57034 3.98833 0.006571 -0.653058 0.003616
3.63155 7.53102 0.45924 -0.009432 0.066333 -0.011167
0.04818 7.53102 3.06986 -0.009400 0.197937 0.011210
3.53519 2.51034 6.59895 0.009436 -0.044155 0.011041
0.00000 0.00000 3.52909 0.004244 0.038815 -0.003089
3.58337 0.00000 0.00000 0.000750 -0.003258 0.008757
0.00000 5.02068 3.52909 -0.002883 0.120859 -0.013032
3.58337 5.02068 0.00000 -0.000929 -0.002016 -0.010748
0.35256 2.51034 0.08055 0.017360 0.040260 -0.014417
3.23081 7.53102 3.60964 -0.016753 -0.030476 -0.014239
6.81418 7.53102 6.97764 -0.016645 -0.029319 0.014528
3.93593 2.51034 3.44855 0.016830 0.044505 0.013861
-----------------------------------------------------------------------------------
total drift: -0.001177 0.002503 -0.001323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7585976717 eV
energy without entropy= -127.7585976717 energy(sigma->0) = -127.75859767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -653.60132745 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.49559550 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.15162628 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.54371371 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.85212128 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89337984 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92007816 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92318695 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92254519 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92144400 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92268168 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92223264 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92417272 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92180288 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92274051 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92222883 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92362917 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -641.84302150 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.98532860 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.71920390 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07653628 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34666607 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39034605 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39782883 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39939614 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39977904 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39995049 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39997107 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40001635 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39993218 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40001316 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39996418 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40006547 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39996317 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -652.36530579 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.79583827 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.38077238 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.67111172 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.02382480 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09330730 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09556503 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07349798 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09167180 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09771222 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09675463 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09558740 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09692848 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09530816 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09600375 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09616676 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 = -11.79606237
---------------------------------------------------
free energy TOTEN = -11.79606237 eV
energy without entropy = -11.79606237
----------------------------------------- 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 = -13.41981381
---------------------------------------------------
free energy TOTEN = -13.41981381 eV
energy without entropy = -13.41981381
----------------------------------------- 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 = -13.47456229
---------------------------------------------------
free energy TOTEN = -13.47456229 eV
energy without entropy = -13.47456229
----------------------------------------- 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 = -13.48171734
---------------------------------------------------
free energy TOTEN = -13.48171734 eV
energy without entropy = -13.48171734
----------------------------------------- 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 = -13.48284399
---------------------------------------------------
free energy TOTEN = -13.48284399 eV
energy without entropy = -13.48284399
----------------------------------------- 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 = -13.48302979
---------------------------------------------------
free energy TOTEN = -13.48302979 eV
energy without entropy = -13.48302979
----------------------------------------- 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 = -13.48306349
---------------------------------------------------
free energy TOTEN = -13.48306349 eV
energy without entropy = -13.48306349
----------------------------------------- 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 = -13.48307059
---------------------------------------------------
free energy TOTEN = -13.48307059 eV
energy without entropy = -13.48307059
----------------------------------------- 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 = -13.48307262
---------------------------------------------------
free energy TOTEN = -13.48307262 eV
energy without entropy = -13.48307262
----------------------------------------- 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 = -13.48307313
---------------------------------------------------
free energy TOTEN = -13.48307313 eV
energy without entropy = -13.48307313
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.966 0.019 0.001
dielectric tensor component 1 : 10.607 0.007 0.000
--------------------------------------------------------------------------------------------------------
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 = -11.76978938
---------------------------------------------------
free energy TOTEN = -11.76978938 eV
energy without entropy = -11.76978938
----------------------------------------- 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 = -13.14378083
---------------------------------------------------
free energy TOTEN = -13.14378083 eV
energy without entropy = -13.14378083
----------------------------------------- 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 = -13.19038486
---------------------------------------------------
free energy TOTEN = -13.19038486 eV
energy without entropy = -13.19038486
----------------------------------------- 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 = -13.19715932
---------------------------------------------------
free energy TOTEN = -13.19715932 eV
energy without entropy = -13.19715932
----------------------------------------- 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 = -13.19810576
---------------------------------------------------
free energy TOTEN = -13.19810576 eV
energy without entropy = -13.19810576
----------------------------------------- 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 = -13.19828828
---------------------------------------------------
free energy TOTEN = -13.19828828 eV
energy without entropy = -13.19828828
----------------------------------------- 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 = -13.19832283
---------------------------------------------------
free energy TOTEN = -13.19832283 eV
energy without entropy = -13.19832283
----------------------------------------- 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 = -13.19833101
---------------------------------------------------
free energy TOTEN = -13.19833101 eV
energy without entropy = -13.19833101
----------------------------------------- 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 = -13.19833318
---------------------------------------------------
free energy TOTEN = -13.19833318 eV
energy without entropy = -13.19833318
----------------------------------------- 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 = -13.19833383
---------------------------------------------------
free energy TOTEN = -13.19833383 eV
energy without entropy = -13.19833383
----------------------------------------- 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 = -13.19833403
---------------------------------------------------
free energy TOTEN = -13.19833403 eV
energy without entropy = -13.19833403
----------------------------------------- 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 = -13.19833409
---------------------------------------------------
free energy TOTEN = -13.19833409 eV
energy without entropy = -13.19833409
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.019 26.397 -0.030
dielectric tensor component 2 : 0.007 10.404 -0.011
--------------------------------------------------------------------------------------------------------
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 = -11.43188449
---------------------------------------------------
free energy TOTEN = -11.43188449 eV
energy without entropy = -11.43188449
----------------------------------------- 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 = -12.98875536
---------------------------------------------------
free energy TOTEN = -12.98875536 eV
energy without entropy = -12.98875536
----------------------------------------- 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 = -13.04015963
---------------------------------------------------
free energy TOTEN = -13.04015963 eV
energy without entropy = -13.04015963
----------------------------------------- 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 = -13.04681479
---------------------------------------------------
free energy TOTEN = -13.04681479 eV
energy without entropy = -13.04681479
----------------------------------------- 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 = -13.04785117
---------------------------------------------------
free energy TOTEN = -13.04785117 eV
energy without entropy = -13.04785117
----------------------------------------- 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 = -13.04802181
---------------------------------------------------
free energy TOTEN = -13.04802181 eV
energy without entropy = -13.04802181
----------------------------------------- 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 = -13.04805329
---------------------------------------------------
free energy TOTEN = -13.04805329 eV
energy without entropy = -13.04805329
----------------------------------------- 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 = -13.04806082
---------------------------------------------------
free energy TOTEN = -13.04806082 eV
energy without entropy = -13.04806082
----------------------------------------- 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 = -13.04806276
---------------------------------------------------
free energy TOTEN = -13.04806276 eV
energy without entropy = -13.04806276
----------------------------------------- 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 = -13.04806329
---------------------------------------------------
free energy TOTEN = -13.04806329 eV
energy without entropy = -13.04806329
----------------------------------------- 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 = -13.04806344
---------------------------------------------------
free energy TOTEN = -13.04806344 eV
energy without entropy = -13.04806344
----------------------------------------- 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 = -13.04806348
---------------------------------------------------
free energy TOTEN = -13.04806348 eV
energy without entropy = -13.04806348
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.001 -0.030 26.096
dielectric tensor component 3 : 0.000 -0.011 10.297
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.606757 0.006863 0.000324
0.006879 10.403885 -0.010728
0.000185 -0.010719 10.296817
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.79606237
---------------------------------------------------
free energy TOTEN = -11.79606237 eV
energy without entropy = -11.79606237
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60225E+00 rms(broyden)= 0.60195E+00
rms(prec ) = 0.78953E+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 = -13.41981381
---------------------------------------------------
free energy TOTEN = -13.41981381 eV
energy without entropy = -13.41981381
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30167E+00 rms(broyden)= 0.30164E+00
rms(prec ) = 0.37825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7813
1.7813
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34563343
-V(xc)+E(xc) XCENC = 0.24841816
PAW double counting = 1.40709730 -1.40761741
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.46109285
---------------------------------------------------
free energy TOTEN = -12.55882823 eV
energy without entropy = -12.55882823
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10353E+00 rms(broyden)= 0.10346E+00
rms(prec ) = 0.12191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0033
1.5998 2.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07689140
-V(xc)+E(xc) XCENC = 0.91885596
PAW double counting = 4.64555289 -4.64329341
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.06805383
---------------------------------------------------
free energy TOTEN = -12.22382979 eV
energy without entropy = -12.22382979
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22640E-01 rms(broyden)= 0.22599E-01
rms(prec ) = 0.27327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
1.0291 2.2307 1.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23399041
-V(xc)+E(xc) XCENC = 1.28530638
PAW double counting = 5.73382650 -5.72821551
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17473336
---------------------------------------------------
free energy TOTEN = -12.11780640 eV
energy without entropy = -12.11780640
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12492E-01 rms(broyden)= 0.12457E-01
rms(prec ) = 0.14325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7390
2.7008 1.0031 1.8237 1.4282
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27160593
-V(xc)+E(xc) XCENC = 1.33894741
PAW double counting = 5.58810567 -5.58248414
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17603921
---------------------------------------------------
free energy TOTEN = -12.10307620 eV
energy without entropy = -12.10307620
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58596E-02 rms(broyden)= 0.58404E-02
rms(prec ) = 0.61434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7390
2.6334 2.5105 1.5063 1.1787 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29991967
-V(xc)+E(xc) XCENC = 1.39673451
PAW double counting = 5.48360329 -5.47780958
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18927796
---------------------------------------------------
free energy TOTEN = -12.08666941 eV
energy without entropy = -12.08666941
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13194E-02 rms(broyden)= 0.12991E-02
rms(prec ) = 0.15011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
2.9637 2.3631 1.5591 1.5591 1.0277 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30306231
-V(xc)+E(xc) XCENC = 1.40238158
PAW double counting = 5.36278774 -5.35712439
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19042401
---------------------------------------------------
free energy TOTEN = -12.08544140 eV
energy without entropy = -12.08544140
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55517E-03 rms(broyden)= 0.54659E-03
rms(prec ) = 0.62682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
3.1440 2.5683 1.7676 1.2779 1.2779 0.9007 0.8258
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30534319
-V(xc)+E(xc) XCENC = 1.40676469
PAW double counting = 5.35008275 -5.34443620
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19103129
---------------------------------------------------
free energy TOTEN = -12.08396323 eV
energy without entropy = -12.08396323
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45356E-03 rms(broyden)= 0.45135E-03
rms(prec ) = 0.47801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
3.1652 2.6358 2.1862 1.4701 1.4701 0.9847 0.9847 0.6736
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30585454
-V(xc)+E(xc) XCENC = 1.40739709
PAW double counting = 5.34205752 -5.33642556
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19171597
---------------------------------------------------
free energy TOTEN = -12.08454147 eV
energy without entropy = -12.08454147
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12642E-03 rms(broyden)= 0.12450E-03
rms(prec ) = 0.14177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
3.3885 2.7062 2.4066 1.7039 1.3900 1.1950 0.9799 0.8862 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30575485
-V(xc)+E(xc) XCENC = 1.40734354
PAW double counting = 5.34861413 -5.34298406
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19094626
---------------------------------------------------
free energy TOTEN = -12.08372751 eV
energy without entropy = -12.08372751
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.75227E-04 rms(broyden)= 0.74393E-04
rms(prec ) = 0.76869E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
3.3817 2.7351 2.5721 1.7130 1.4029 1.4029 0.9846 0.9304 0.8689 0.6459
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30564614
-V(xc)+E(xc) XCENC = 1.40738708
PAW double counting = 5.35036253 -5.34473145
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19174673
---------------------------------------------------
free energy TOTEN = -12.08437473 eV
energy without entropy = -12.08437473
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27089E-04 rms(broyden)= 0.26435E-04
rms(prec ) = 0.29123E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
3.7612 2.8596 2.4061 2.0107 1.5610 1.3866 1.1347 0.9606 0.9606 0.7485
0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30564139
-V(xc)+E(xc) XCENC = 1.40734474
PAW double counting = 5.35186942 -5.34623797
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19129801
---------------------------------------------------
free energy TOTEN = -12.08396321 eV
energy without entropy = -12.08396321
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19924E-04 rms(broyden)= 0.19757E-04
rms(prec ) = 0.20356E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
4.0085 2.9101 2.6173 2.1803 1.5739 1.4224 1.1700 1.1700 0.9521 0.9521
0.6864 0.5923
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562728
-V(xc)+E(xc) XCENC = 1.40734613
PAW double counting = 5.35190684 -5.34627606
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19164219
---------------------------------------------------
free energy TOTEN = -12.08429256 eV
energy without entropy = -12.08429256
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.91357E-05 rms(broyden)= 0.90653E-05
rms(prec ) = 0.95507E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6245
3.6565 2.9282 2.6623 2.2689 1.7420 1.3248 1.3248 1.2066 1.0104 0.9417
0.8340 0.6623 0.5560
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562217
-V(xc)+E(xc) XCENC = 1.40734156
PAW double counting = 5.35241836 -5.34678752
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19143040
---------------------------------------------------
free energy TOTEN = -12.08408017 eV
energy without entropy = -12.08408017
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60421E-05 rms(broyden)= 0.60226E-05
rms(prec ) = 0.64242E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
3.8396 2.9476 2.6154 2.3250 1.8498 1.4641 1.4641 1.2157 1.0228 0.9412
0.8919 0.6836 0.6101 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562377
-V(xc)+E(xc) XCENC = 1.40733461
PAW double counting = 5.35230199 -5.34667122
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19143279
---------------------------------------------------
free energy TOTEN = -12.08409118 eV
energy without entropy = -12.08409118
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39709E-05 rms(broyden)= 0.39635E-05
rms(prec ) = 0.42390E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
4.1657 3.0054 2.7178 2.1512 2.1512 1.6765 1.3432 1.3432 1.0293 0.8959
0.8677 0.8677 0.6862 0.5959 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562355
-V(xc)+E(xc) XCENC = 1.40733613
PAW double counting = 5.35234747 -5.34671679
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19183496
---------------------------------------------------
free energy TOTEN = -12.08449171 eV
energy without entropy = -12.08449171
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16729E-05 rms(broyden)= 0.16652E-05
rms(prec ) = 0.17659E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
4.0733 3.0701 2.7299 2.3021 2.3021 1.6873 1.3689 1.3689 1.0531 1.0075
0.9159 0.9159 0.7360 0.6507 0.5565 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562283
-V(xc)+E(xc) XCENC = 1.40733728
PAW double counting = 5.35239772 -5.34676708
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19139756
---------------------------------------------------
free energy TOTEN = -12.08405247 eV
energy without entropy = -12.08405247
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35006E-05 rms(broyden)= 0.34988E-05
rms(prec ) = 0.36353E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
4.0361 3.0640 2.7404 2.2608 2.2608 1.7078 1.3752 1.3752 1.0002 1.0002
0.9645 0.9645 0.7606 0.6555 0.5712 0.4140 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562193
-V(xc)+E(xc) XCENC = 1.40733602
PAW double counting = 5.35237969 -5.34674905
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19165066
---------------------------------------------------
free energy TOTEN = -12.08430593 eV
energy without entropy = -12.08430593
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19063E-05 rms(broyden)= 0.19042E-05
rms(prec ) = 0.19899E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
3.7422 3.0271 2.7303 2.2396 2.2396 1.6664 1.3882 1.3882 1.0607 1.0607
0.9791 0.9791 0.8316 0.6771 0.5971 0.5946 0.4192 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562185
-V(xc)+E(xc) XCENC = 1.40733603
PAW double counting = 5.35237780 -5.34674716
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19135637
---------------------------------------------------
free energy TOTEN = -12.08401155 eV
energy without entropy = -12.08401155
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34891E-05 rms(broyden)= 0.34881E-05
rms(prec ) = 0.37063E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
3.7856 3.0314 2.7356 2.2729 2.2729 1.7150 1.3952 1.3952 0.6415 0.6415
1.0500 1.0500 0.9610 0.9610 0.8549 0.6925 0.6178 0.4819 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562181
-V(xc)+E(xc) XCENC = 1.40733537
PAW double counting = 5.35236002 -5.34672937
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19179720
---------------------------------------------------
free energy TOTEN = -12.08445299 eV
energy without entropy = -12.08445299
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25892E-05 rms(broyden)= 0.25882E-05
rms(prec ) = 0.27167E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
3.7958 3.0494 2.7456 2.3068 2.3068 1.6991 1.3810 1.3810 0.6502 1.0322
1.0322 0.9575 0.9575 0.5817 0.5817 0.8407 0.6962 0.6233 0.4928 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562178
-V(xc)+E(xc) XCENC = 1.40733556
PAW double counting = 5.35236222 -5.34673156
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19148048
---------------------------------------------------
free energy TOTEN = -12.08413604 eV
energy without entropy = -12.08413604
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34892E-05 rms(broyden)= 0.34885E-05
rms(prec ) = 0.36613E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
3.7980 3.0525 2.7476 2.3091 2.3091 1.6929 1.3880 1.3880 0.9888 0.9888
1.0356 1.0356 0.9315 0.9315 0.8439 0.5525 0.6875 0.6102 0.4304 0.4304
0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562176
-V(xc)+E(xc) XCENC = 1.40733556
PAW double counting = 5.35236273 -5.34673208
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19176657
---------------------------------------------------
free energy TOTEN = -12.08442213 eV
energy without entropy = -12.08442213
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26300E-05 rms(broyden)= 0.26291E-05
rms(prec ) = 0.27441E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
3.8050 3.0489 2.7499 2.3092 2.3092 1.7003 1.0633 1.0633 1.3895 1.3895
0.6390 1.0394 1.0394 0.9216 0.9216 0.8476 0.6891 0.6110 0.4093 0.3755
0.1776 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562191
-V(xc)+E(xc) XCENC = 1.40733573
PAW double counting = 5.35236307 -5.34673242
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19129188
---------------------------------------------------
free energy TOTEN = -12.08394741 eV
energy without entropy = -12.08394741
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36474E-05 rms(broyden)= 0.36468E-05
rms(prec ) = 0.37693E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
3.9361 3.0562 2.7564 2.3070 2.3070 1.3616 1.3616 1.7150 1.4141 1.4141
0.6226 1.0404 1.0404 0.9265 0.9265 0.8098 0.6831 0.6249 0.5129 0.4595
0.4595 0.1946 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562190
-V(xc)+E(xc) XCENC = 1.40733578
PAW double counting = 5.35236358 -5.34673294
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19175723
---------------------------------------------------
free energy TOTEN = -12.08441271 eV
energy without entropy = -12.08441271
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21244E-05 rms(broyden)= 0.21234E-05
rms(prec ) = 0.21758E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
4.0411 3.0697 2.7728 2.1657 2.1401 2.1401 1.4870 1.4870 1.1527 1.1527
0.6392 1.0618 1.0618 0.9557 0.9557 0.8425 0.5738 0.5738 0.6904 0.6191
0.4638 0.4638 0.1673 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562209
-V(xc)+E(xc) XCENC = 1.40733627
PAW double counting = 5.35237018 -5.34673954
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19144832
---------------------------------------------------
free energy TOTEN = -12.08410350 eV
energy without entropy = -12.08410350
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40344E-05 rms(broyden)= 0.40339E-05
rms(prec ) = 0.41054E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
4.1281 3.1042 2.8032 2.2852 2.2852 1.8180 1.4503 1.4503 0.6278 1.4245
1.4245 0.7534 0.7534 1.0428 1.0428 0.8849 0.8849 0.7017 0.6742 0.5902
0.4811 0.4811 0.1701 0.2717 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562201
-V(xc)+E(xc) XCENC = 1.40733644
PAW double counting = 5.35237457 -5.34674394
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19171349
---------------------------------------------------
free energy TOTEN = -12.08436843 eV
energy without entropy = -12.08436843
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18291E-05 rms(broyden)= 0.18280E-05
rms(prec ) = 0.18669E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
4.0116 3.1038 2.8427 2.2661 2.2140 2.2140 0.6310 1.5498 1.5498 1.2946
1.2946 0.8840 0.8840 1.0379 1.0379 0.8559 0.8559 0.7747 0.6978 0.6165
0.4847 0.4399 0.4399 0.1579 0.2554 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562209
-V(xc)+E(xc) XCENC = 1.40733659
PAW double counting = 5.35237860 -5.34674796
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19132996
---------------------------------------------------
free energy TOTEN = -12.08398482 eV
energy without entropy = -12.08398482
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43956E-05 rms(broyden)= 0.43952E-05
rms(prec ) = 0.44652E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
4.0648 3.0968 2.8732 2.4038 2.2378 2.2378 1.5844 1.5844 1.3114 1.3114
0.6314 0.8668 0.8668 1.0249 1.0249 0.8713 0.8713 0.6982 0.6982 0.6370
0.4777 0.4054 0.4054 0.1555 0.3326 0.2589 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562206
-V(xc)+E(xc) XCENC = 1.40733660
PAW double counting = 5.35237975 -5.34674912
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19188880
---------------------------------------------------
free energy TOTEN = -12.08454364 eV
energy without entropy = -12.08454364
----------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18682E-05 rms(broyden)= 0.18672E-05
rms(prec ) = 0.19029E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
4.0593 3.0981 2.8748 2.3827 2.2315 2.2315 1.6114 1.6114 1.3206 1.3206
0.6320 0.8930 0.8930 1.0248 1.0248 0.8757 0.8757 0.6934 0.6934 0.6346
0.4306 0.4306 0.4276 0.4276 0.1087 0.1667 0.2619 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562209
-V(xc)+E(xc) XCENC = 1.40733665
PAW double counting = 5.35238056 -5.34674992
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19134651
---------------------------------------------------
free energy TOTEN = -12.08400130 eV
energy without entropy = -12.08400130
----------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45498E-05 rms(broyden)= 0.45494E-05
rms(prec ) = 0.46192E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
4.0771 3.1005 2.8696 2.3850 2.2102 2.2102 1.6121 1.6121 1.3206 1.3206
0.6310 0.8936 0.8936 1.0247 1.0247 0.8854 0.8854 0.2242 0.6823 0.6823
0.6400 0.4515 0.4515 0.4420 0.4420 0.1179 0.1678 0.2620 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562207
-V(xc)+E(xc) XCENC = 1.40733668
PAW double counting = 5.35238285 -5.34675222
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19162459
---------------------------------------------------
free energy TOTEN = -12.08427935 eV
energy without entropy = -12.08427935
----------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19559E-05 rms(broyden)= 0.19551E-05
rms(prec ) = 0.19855E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
4.1673 3.1397 2.8724 2.4082 2.2660 2.2660 1.6790 1.5524 1.3018 1.3018
0.9144 0.9144 0.6331 1.0219 1.0219 0.8818 0.8818 0.5960 0.5960 0.6545
0.6505 0.6505 0.4679 0.4181 0.4181 0.3995 0.1063 0.1621 0.2648 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562206
-V(xc)+E(xc) XCENC = 1.40733667
PAW double counting = 5.35238268 -5.34675207
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19154140
---------------------------------------------------
free energy TOTEN = -12.08419618 eV
energy without entropy = -12.08419618
----------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45880E-05 rms(broyden)= 0.45877E-05
rms(prec ) = 0.46526E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
4.1164 3.1142 2.8932 2.4640 2.2451 2.2451 1.7224 1.0566 1.0566 0.6336
1.4823 1.3062 1.3062 1.0358 1.0358 0.7416 0.7416 0.8466 0.8466 0.6985
0.6985 0.6386 0.4485 0.4485 0.4534 0.4314 0.1013 0.1582 0.2425 0.2425
0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562205
-V(xc)+E(xc) XCENC = 1.40733676
PAW double counting = 5.35238555 -5.34675491
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19150920
---------------------------------------------------
free energy TOTEN = -12.08416386 eV
energy without entropy = -12.08416386
----------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21109E-05 rms(broyden)= 0.21102E-05
rms(prec ) = 0.21338E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
4.0922 3.1154 2.8880 2.4854 2.2353 2.2353 1.7552 1.1223 1.1223 1.4641
1.3050 1.3050 0.6338 1.0492 1.0492 0.8002 0.8002 0.8683 0.8010 0.7117
0.7117 0.6301 0.4572 0.4572 0.4365 0.4365 0.1019 0.1600 0.2277 0.2277
0.2454 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562198
-V(xc)+E(xc) XCENC = 1.40733671
PAW double counting = 5.35238472 -5.34675410
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19138521
---------------------------------------------------
free energy TOTEN = -12.08403986 eV
energy without entropy = -12.08403986
----------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44564E-05 rms(broyden)= 0.44561E-05
rms(prec ) = 0.45179E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
4.1482 3.1416 2.9034 2.4995 2.1908 2.1908 1.7441 1.2596 1.2596 0.6339
1.4137 1.3219 1.3219 0.8655 0.8655 1.0479 1.0479 0.8735 0.8099 0.6964
0.6964 0.6397 0.4699 0.4699 0.4729 0.3641 0.3641 0.3908 0.1014 0.1581
0.2056 0.2537 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562194
-V(xc)+E(xc) XCENC = 1.40733669
PAW double counting = 5.35238499 -5.34675436
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19162792
---------------------------------------------------
free energy TOTEN = -12.08428253 eV
energy without entropy = -12.08428253
----------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24025E-05 rms(broyden)= 0.24019E-05
rms(prec ) = 0.24160E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
4.1218 3.1280 2.8727 2.4600 2.2306 2.2306 1.8074 1.2806 1.2806 1.3829
1.3829 0.6339 1.2401 1.0570 1.0570 0.8492 0.8492 0.8684 0.8125 0.7051
0.7051 0.6346 0.4792 0.4792 0.4056 0.4056 0.4512 0.4230 0.1014 0.1584
0.2592 0.2308 0.2308 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562188
-V(xc)+E(xc) XCENC = 1.40733673
PAW double counting = 5.35238513 -5.34675450
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19152266
---------------------------------------------------
free energy TOTEN = -12.08417718 eV
energy without entropy = -12.08417718
----------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43834E-05 rms(broyden)= 0.43831E-05
rms(prec ) = 0.44411E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
4.1409 3.0896 2.8639 2.4193 2.2377 2.2377 1.7753 1.3350 1.3350 1.3779
1.3779 0.6340 1.2313 1.0562 1.0562 0.9108 0.9108 0.8466 0.8466 0.7041
0.7041 0.6406 0.5591 0.5591 0.4516 0.4516 0.4614 0.4300 0.1014 0.1556
0.1688 0.2671 0.2671 0.2505 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562188
-V(xc)+E(xc) XCENC = 1.40733672
PAW double counting = 5.35238536 -5.34675473
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19153843
---------------------------------------------------
free energy TOTEN = -12.08419296 eV
energy without entropy = -12.08419296
----------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26278E-05 rms(broyden)= 0.26273E-05
rms(prec ) = 0.26392E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
4.1316 3.0686 2.8671 2.4413 2.1952 2.1952 1.8832 1.4210 1.4210 0.6340
1.3734 1.3734 1.0085 1.0085 1.1118 1.1054 1.1054 0.8723 0.6698 0.6698
0.7718 0.7248 0.7248 0.6389 0.4726 0.4726 0.4776 0.3832 0.3424 0.3424
0.1014 0.1541 0.1638 0.2759 0.2566 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562182
-V(xc)+E(xc) XCENC = 1.40733672
PAW double counting = 5.35238462 -5.34675400
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19160353
---------------------------------------------------
free energy TOTEN = -12.08425800 eV
energy without entropy = -12.08425800
----------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42534E-05 rms(broyden)= 0.42531E-05
rms(prec ) = 0.43059E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
4.1341 2.9986 2.9986 2.5246 2.0972 2.0972 1.9671 1.4589 1.4589 1.1123
1.1123 1.3990 1.3990 0.6340 1.1159 1.1159 1.0315 0.7365 0.7365 0.8839
0.7396 0.7396 0.7297 0.6407 0.4932 0.4932 0.5040 0.3957 0.3957 0.1014
0.3548 0.1505 0.1613 0.2682 0.2682 0.2589 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562181
-V(xc)+E(xc) XCENC = 1.40733673
PAW double counting = 5.35238406 -5.34675344
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19144767
---------------------------------------------------
free energy TOTEN = -12.08410213 eV
energy without entropy = -12.08410213
----------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29022E-05 rms(broyden)= 0.29018E-05
rms(prec ) = 0.29145E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
4.0895 3.0367 2.9118 2.4027 2.2341 2.2341 1.9068 1.7258 1.7258 1.3854
1.3854 0.6340 1.0670 1.0670 1.0823 1.0513 1.0513 0.7983 0.7983 0.8665
0.7604 0.7604 0.7386 0.6386 0.5150 0.5150 0.4789 0.4233 0.4233 0.4054
0.1014 0.2928 0.2928 0.2918 0.2559 0.2302 0.1490 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562176
-V(xc)+E(xc) XCENC = 1.40733672
PAW double counting = 5.35238215 -5.34675152
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19181917
---------------------------------------------------
free energy TOTEN = -12.08447359 eV
energy without entropy = -12.08447359
----------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40152E-05 rms(broyden)= 0.40149E-05
rms(prec ) = 0.40685E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
4.1308 3.0252 3.0252 2.4297 2.2819 2.2819 1.9660 1.7294 1.7294 1.4310
1.4310 0.6340 1.0334 1.0334 1.0926 1.0926 1.0366 0.8267 0.8267 0.8725
0.7437 0.7437 0.7418 0.6320 0.5365 0.5365 0.4335 0.4335 0.4679 0.1014
0.3351 0.3351 0.1483 0.1604 0.3474 0.2910 0.2208 0.2534 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562175
-V(xc)+E(xc) XCENC = 1.40733670
PAW double counting = 5.35238001 -5.34674938
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19146436
---------------------------------------------------
free energy TOTEN = -12.08411878 eV
energy without entropy = -12.08411878
----------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32452E-05 rms(broyden)= 0.32447E-05
rms(prec ) = 0.32540E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
4.1966 3.0939 2.9831 2.3423 2.3423 2.2170 2.2170 1.7717 1.7717 1.4493
1.4493 0.6340 0.9800 0.9800 1.1287 1.0501 1.0501 0.8838 0.8838 0.8547
0.8155 0.7194 0.7194 0.6145 0.6145 0.6361 0.4936 0.4521 0.4521 0.4022
0.4022 0.1014 0.1476 0.1601 0.3491 0.2822 0.2822 0.2070 0.2529 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562172
-V(xc)+E(xc) XCENC = 1.40733672
PAW double counting = 5.35237836 -5.34674773
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19165100
---------------------------------------------------
free energy TOTEN = -12.08430537 eV
energy without entropy = -12.08430537
----------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37877E-05 rms(broyden)= 0.37874E-05
rms(prec ) = 0.38344E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
4.2167 3.0967 2.9523 2.3104 2.3104 2.2240 2.2240 1.7771 1.7771 1.4490
1.4490 0.6340 0.9834 0.9834 0.9401 0.9401 1.1562 1.0407 1.0407 0.8613
0.8613 0.6254 0.6254 0.6800 0.6800 0.6458 0.4715 0.4715 0.4186 0.4186
0.4718 0.1014 0.1472 0.1600 0.3570 0.3570 0.3015 0.3015 0.1943 0.2568
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562171
-V(xc)+E(xc) XCENC = 1.40733673
PAW double counting = 5.35237631 -5.34674570
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19135953
---------------------------------------------------
free energy TOTEN = -12.08401389 eV
energy without entropy = -12.08401389
----------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35995E-05 rms(broyden)= 0.35992E-05
rms(prec ) = 0.36100E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
4.2164 3.0964 2.9523 2.3064 2.3064 2.2285 2.2285 1.7768 1.7768 1.4490
1.4490 0.6340 0.9833 0.9833 0.9390 0.9390 1.1576 1.0396 1.0396 0.8616
0.8616 0.6247 0.6247 0.6793 0.6793 0.6464 0.0123 0.4714 0.4714 0.4713
0.4185 0.4185 0.1014 0.3586 0.3586 0.3009 0.3009 0.1472 0.1600 0.1940
0.2569 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562166
-V(xc)+E(xc) XCENC = 1.40733672
PAW double counting = 5.35237390 -5.34674328
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19175134
---------------------------------------------------
free energy TOTEN = -12.08440566 eV
energy without entropy = -12.08440566
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.184 0.016 0.001
dielectric tensor component 1 : 9.972 0.006 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00360 0.13954 0.00400 ( -0.00007 -0.00124 -0.00011)
0.13956 0.00337 0.01724 ( -0.00124 0.00001 0.00081)
0.00398 0.01723 -0.00055 ( -0.00011 0.00081 0.00016)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00011 0.00440 0.00013
0.00440 0.00011 0.00054
0.00013 0.00054 -0.00002
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.40428 0.07378 -2.12760 ( 0.82157 6.00000)
2.07020 4.67217 2.03869 -4.37349 0.04830 2.10476 ( 0.82158 6.00000)
5.65357 0.34851 1.49040 -4.40676 -0.04688 -2.15005 ( 0.82153 6.00000)
5.09654 9.69285 5.01949 -4.41178 -0.07357 2.13090 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 -4.38957 0.05215 -2.10577 ( 0.82157 6.00000)
5.09654 5.36919 5.01949 -4.38168 0.02182 2.12564 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -4.39207 -0.02538 -2.12910 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 -4.42129 -0.04949 2.15050 ( 0.82153 6.00000)
7.11856 2.57034 3.98833 -1.96017 -0.02327 -0.20301 ( 0.82253 6.00000)
3.63155 7.53102 0.45924 -1.95957 -0.00020 0.20248 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -1.96009 -0.00026 -0.20263 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -1.96069 0.00493 0.20242 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 8.05594 -0.02794 0.66518 ( -0.29546 12.00000)
3.58337 0.00000 0.00000 8.05131 -0.04023 -0.68291 ( -0.29221 12.00000)
0.00000 5.02068 3.52909 7.99406 0.04634 0.66592 ( -0.28804 12.00000)
3.58337 5.02068 0.00000 7.99966 0.03416 -0.64609 ( -0.29194 12.00000)
0.35256 2.51034 0.08055 2.69444 0.00344 -0.20597 ( 1.67359 10.00000)
3.23081 7.53102 3.60964 2.69225 -0.00558 0.20512 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 2.69386 0.00584 -0.20545 ( 1.67362 10.00000)
3.93593 2.51034 3.44855 2.69035 0.00186 0.20548 ( 1.67361 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14955 -0.00018 -0.00016
--------------------------------------------------------------------------------------------------------
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 = -11.76978938
---------------------------------------------------
free energy TOTEN = -11.76978938 eV
energy without entropy = -11.76978938
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60334E+00 rms(broyden)= 0.60279E+00
rms(prec ) = 0.79604E+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 = -13.14378083
---------------------------------------------------
free energy TOTEN = -13.14378083 eV
energy without entropy = -13.14378083
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30189E+00 rms(broyden)= 0.30180E+00
rms(prec ) = 0.37839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7450
1.7450
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35275971
-V(xc)+E(xc) XCENC = 0.24896886
PAW double counting = 1.40691487 -1.40745180
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13547619
---------------------------------------------------
free energy TOTEN = -12.23980398 eV
energy without entropy = -12.23980398
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10633E+00 rms(broyden)= 0.10622E+00
rms(prec ) = 0.12499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
1.4347 2.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.05859601
-V(xc)+E(xc) XCENC = 0.89274455
PAW double counting = 4.65460647 -4.65245236
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.74176400
---------------------------------------------------
free energy TOTEN = -11.90546136 eV
energy without entropy = -11.90546136
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34707E-01 rms(broyden)= 0.34647E-01
rms(prec ) = 0.41519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
0.9930 1.6699 2.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.20806629
-V(xc)+E(xc) XCENC = 1.19864088
PAW double counting = 5.69097282 -5.68616706
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81175680
---------------------------------------------------
free energy TOTEN = -11.81637646 eV
energy without entropy = -11.81637646
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15836E-01 rms(broyden)= 0.15793E-01
rms(prec ) = 0.17786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
2.1387 2.1387 0.9228 1.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26976475
-V(xc)+E(xc) XCENC = 1.32279605
PAW double counting = 5.74091769 -5.73536184
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83945689
---------------------------------------------------
free energy TOTEN = -11.78086974 eV
energy without entropy = -11.78086974
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.68304E-02 rms(broyden)= 0.68056E-02
rms(prec ) = 0.76591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
2.7775 2.1349 1.4332 1.1589 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29242143
-V(xc)+E(xc) XCENC = 1.36499179
PAW double counting = 5.54225495 -5.53666314
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84726749
---------------------------------------------------
free energy TOTEN = -11.76910532 eV
energy without entropy = -11.76910532
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24146E-02 rms(broyden)= 0.24006E-02
rms(prec ) = 0.25990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
2.8787 2.4922 1.5600 1.2544 0.9960 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30567025
-V(xc)+E(xc) XCENC = 1.39234999
PAW double counting = 5.42536916 -5.41974555
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85357597
---------------------------------------------------
free energy TOTEN = -11.76127261 eV
energy without entropy = -11.76127261
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.69712E-03 rms(broyden)= 0.68515E-03
rms(prec ) = 0.75905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
3.0104 2.3912 1.7316 1.3840 1.0982 0.8452 0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30826728
-V(xc)+E(xc) XCENC = 1.39623079
PAW double counting = 5.36746514 -5.36189504
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85379638
---------------------------------------------------
free energy TOTEN = -11.76026277 eV
energy without entropy = -11.76026277
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32693E-03 rms(broyden)= 0.32180E-03
rms(prec ) = 0.34616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
3.1491 2.4923 1.8938 1.3211 1.3211 0.9462 0.9462 0.7336
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30884794
-V(xc)+E(xc) XCENC = 1.39741016
PAW double counting = 5.37221686 -5.36664371
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85404278
---------------------------------------------------
free energy TOTEN = -11.75990740 eV
energy without entropy = -11.75990740
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31435E-03 rms(broyden)= 0.31308E-03
rms(prec ) = 0.33560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
3.1812 2.5573 2.5573 1.6305 1.4138 1.1386 0.9813 0.7967 0.6515
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30901825
-V(xc)+E(xc) XCENC = 1.39775710
PAW double counting = 5.37002699 -5.36445991
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85413317
---------------------------------------------------
free energy TOTEN = -11.75982723 eV
energy without entropy = -11.75982723
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41494E-04 rms(broyden)= 0.39330E-04
rms(prec ) = 0.43141E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6209
3.2137 2.6162 2.6162 1.6677 1.4622 1.1665 1.1076 0.9260 0.7819 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30881708
-V(xc)+E(xc) XCENC = 1.39762296
PAW double counting = 5.37644247 -5.37087402
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85424484
---------------------------------------------------
free energy TOTEN = -11.75987052 eV
energy without entropy = -11.75987052
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46606E-04 rms(broyden)= 0.46139E-04
rms(prec ) = 0.48651E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
3.4952 2.7829 2.5659 1.7641 1.5429 1.1753 1.1753 0.9272 0.8718 0.7508
0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30880597
-V(xc)+E(xc) XCENC = 1.39761815
PAW double counting = 5.37715475 -5.37158639
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85426922
---------------------------------------------------
free energy TOTEN = -11.75988868 eV
energy without entropy = -11.75988868
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12571E-04 rms(broyden)= 0.12153E-04
rms(prec ) = 0.13067E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
3.8426 2.8874 2.4775 2.1916 1.6259 1.2736 1.2736 1.0096 1.0096 0.8166
0.6954 0.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879732
-V(xc)+E(xc) XCENC = 1.39762548
PAW double counting = 5.37785345 -5.37228534
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427278
---------------------------------------------------
free energy TOTEN = -11.75987651 eV
energy without entropy = -11.75987651
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.91347E-05 rms(broyden)= 0.90110E-05
rms(prec ) = 0.98640E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
3.5922 2.9286 2.4861 2.4861 1.7422 1.4098 1.3055 1.0365 1.0321 0.9090
0.7845 0.6631 0.5272
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879252
-V(xc)+E(xc) XCENC = 1.39762424
PAW double counting = 5.37805642 -5.37248881
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428029
---------------------------------------------------
free energy TOTEN = -11.75988096 eV
energy without entropy = -11.75988096
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43178E-05 rms(broyden)= 0.42584E-05
rms(prec ) = 0.46227E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
3.8382 2.9819 2.6845 2.3851 1.7936 1.5850 1.3455 1.1309 1.0589 0.9486
0.8053 0.7346 0.6507 0.5153
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878905
-V(xc)+E(xc) XCENC = 1.39761300
PAW double counting = 5.37808142 -5.37251392
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427828
---------------------------------------------------
free energy TOTEN = -11.75988682 eV
energy without entropy = -11.75988682
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42188E-05 rms(broyden)= 0.42064E-05
rms(prec ) = 0.44142E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
3.9920 2.9989 2.6749 2.3882 1.9885 1.6363 1.3629 1.1878 1.0771 0.9399
0.7789 0.7789 0.7257 0.6070 0.4623
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878793
-V(xc)+E(xc) XCENC = 1.39761469
PAW double counting = 5.37816487 -5.37259746
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427421
---------------------------------------------------
free energy TOTEN = -11.75988004 eV
energy without entropy = -11.75988004
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12653E-05 rms(broyden)= 0.12450E-05
rms(prec ) = 0.13152E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
4.1173 3.0368 2.7056 2.3068 2.3068 1.6717 1.4000 1.2531 1.0986 0.9383
0.9383 0.8439 0.7654 0.6562 0.5326 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878811
-V(xc)+E(xc) XCENC = 1.39761549
PAW double counting = 5.37818918 -5.37262178
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428346
---------------------------------------------------
free energy TOTEN = -11.75988868 eV
energy without entropy = -11.75988868
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27812E-05 rms(broyden)= 0.27786E-05
rms(prec ) = 0.28811E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
4.2917 3.0539 2.7429 2.3837 2.3837 1.7212 1.4698 1.2714 1.1404 0.9556
0.8894 0.8720 0.7805 0.7805 0.6551 0.5190 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878783
-V(xc)+E(xc) XCENC = 1.39761552
PAW double counting = 5.37820085 -5.37263348
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427118
---------------------------------------------------
free energy TOTEN = -11.75987611 eV
energy without entropy = -11.75987611
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13169E-05 rms(broyden)= 0.13125E-05
rms(prec ) = 0.13514E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
4.2748 3.0530 2.6816 2.3779 2.3779 1.7533 1.4571 1.3507 1.0179 1.0179
1.0267 1.0267 0.8241 0.7769 0.6699 0.5639 0.4625 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878781
-V(xc)+E(xc) XCENC = 1.39761577
PAW double counting = 5.37821275 -5.37264539
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428446
---------------------------------------------------
free energy TOTEN = -11.75988914 eV
energy without entropy = -11.75988914
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22377E-05 rms(broyden)= 0.22367E-05
rms(prec ) = 0.23104E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
4.4589 3.0939 2.7411 2.3475 2.3475 1.8421 1.4819 1.3650 1.1364 1.1364
1.0196 1.0196 0.8649 0.7940 0.6982 0.6393 0.5236 0.3619 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878775
-V(xc)+E(xc) XCENC = 1.39761572
PAW double counting = 5.37821343 -5.37264606
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427380
---------------------------------------------------
free energy TOTEN = -11.75987845 eV
energy without entropy = -11.75987845
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13370E-05 rms(broyden)= 0.13350E-05
rms(prec ) = 0.13766E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
4.5085 3.1222 2.7714 2.3230 2.3230 1.8562 1.4506 1.3289 1.2457 1.2457
1.0475 0.9759 0.8454 0.7945 0.6743 0.6219 0.6219 0.4992 0.3004 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878773
-V(xc)+E(xc) XCENC = 1.39761582
PAW double counting = 5.37821946 -5.37265209
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428344
---------------------------------------------------
free energy TOTEN = -11.75988799 eV
energy without entropy = -11.75988799
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18724E-05 rms(broyden)= 0.18716E-05
rms(prec ) = 0.19285E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
4.5203 3.1206 2.7710 2.2918 2.2918 1.8889 1.4002 1.4002 1.2347 1.2347
1.0116 1.0116 0.8572 0.7905 0.6670 0.6376 0.6376 0.5280 0.3649 0.1306
0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878774
-V(xc)+E(xc) XCENC = 1.39761585
PAW double counting = 5.37822177 -5.37265441
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427780
---------------------------------------------------
free energy TOTEN = -11.75988234 eV
energy without entropy = -11.75988234
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13425E-05 rms(broyden)= 0.13410E-05
rms(prec ) = 0.13805E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
4.5156 3.1232 2.7753 2.2850 2.2850 1.8742 1.3895 1.3895 1.2513 1.2513
1.0088 1.0088 0.8492 0.7910 0.6686 0.6094 0.6094 0.5307 0.3843 0.0887
0.1755 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878775
-V(xc)+E(xc) XCENC = 1.39761588
PAW double counting = 5.37822271 -5.37265535
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427949
---------------------------------------------------
free energy TOTEN = -11.75988401 eV
energy without entropy = -11.75988401
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17967E-05 rms(broyden)= 0.17960E-05
rms(prec ) = 0.18472E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
4.5001 3.1220 2.7715 2.2881 2.2881 1.8724 1.3876 1.3876 1.2622 1.2622
1.0094 1.0094 0.8537 0.7921 0.6698 0.6037 0.6037 0.5286 0.1346 0.4148
0.0804 0.2950 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878775
-V(xc)+E(xc) XCENC = 1.39761588
PAW double counting = 5.37822267 -5.37265532
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428297
---------------------------------------------------
free energy TOTEN = -11.75988749 eV
energy without entropy = -11.75988749
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13423E-05 rms(broyden)= 0.13410E-05
rms(prec ) = 0.13781E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
4.4873 3.1204 2.7710 2.2794 2.2794 1.8761 1.3730 1.3730 1.3041 1.3041
1.0066 1.0066 0.2664 0.8527 0.7898 0.6148 0.6148 0.6691 0.5403 0.4589
0.0079 0.1015 0.3158 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878775
-V(xc)+E(xc) XCENC = 1.39761588
PAW double counting = 5.37822281 -5.37265544
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427606
---------------------------------------------------
free energy TOTEN = -11.75988057 eV
energy without entropy = -11.75988057
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17536E-05 rms(broyden)= 0.17529E-05
rms(prec ) = 0.18029E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
4.4154 3.1004 2.7617 2.2896 2.2896 1.8801 1.3753 1.3753 1.3095 1.3095
0.9951 0.9951 0.8549 0.7888 0.6696 0.6499 0.6499 0.3159 0.5521 0.4637
0.0460 0.0125 0.3133 0.1111 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878776
-V(xc)+E(xc) XCENC = 1.39761588
PAW double counting = 5.37822240 -5.37265504
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428421
---------------------------------------------------
free energy TOTEN = -11.75988873 eV
energy without entropy = -11.75988873
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13074E-05 rms(broyden)= 0.13063E-05
rms(prec ) = 0.13437E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
4.4091 3.1001 2.7594 2.2902 2.2902 1.8632 1.3363 1.3363 1.3461 1.3461
0.9949 0.9949 0.8639 0.7881 0.6675 0.6695 0.6695 0.5453 0.4575 0.1089
0.1060 0.1060 0.3203 0.0132 0.2114 0.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878777
-V(xc)+E(xc) XCENC = 1.39761587
PAW double counting = 5.37822206 -5.37265470
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427378
---------------------------------------------------
free energy TOTEN = -11.75987832 eV
energy without entropy = -11.75987832
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17911E-05 rms(broyden)= 0.17905E-05
rms(prec ) = 0.18419E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
4.3905 3.0924 2.7524 2.3155 2.3155 1.8476 1.3699 1.3699 1.3331 1.3331
0.9967 0.9967 0.8687 0.7847 0.6678 0.5873 0.5873 0.5362 0.2056 0.3968
0.3968 0.1361 0.1361 0.0316 0.0133 0.1228 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878776
-V(xc)+E(xc) XCENC = 1.39761586
PAW double counting = 5.37822179 -5.37265444
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428434
---------------------------------------------------
free energy TOTEN = -11.75988889 eV
energy without entropy = -11.75988889
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12989E-05 rms(broyden)= 0.12979E-05
rms(prec ) = 0.13352E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
4.3922 3.0905 2.7542 2.3272 2.3272 1.8440 1.3629 1.3629 1.3121 1.3121
1.0008 1.0008 0.8748 0.7857 0.6701 0.5470 0.5470 0.5536 0.4812 0.2107
0.3759 0.1311 0.1311 0.2377 0.1248 0.0758 0.0133 0.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878777
-V(xc)+E(xc) XCENC = 1.39761586
PAW double counting = 5.37822148 -5.37265411
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427557
---------------------------------------------------
free energy TOTEN = -11.75988011 eV
energy without entropy = -11.75988011
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17470E-05 rms(broyden)= 0.17464E-05
rms(prec ) = 0.17977E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
4.3715 3.0888 2.7488 2.3584 2.3584 1.8242 1.3769 1.3769 1.3005 1.3005
0.9966 0.9966 0.8684 0.7858 0.6736 0.5461 0.5461 0.5769 0.4984 0.2438
0.3678 0.1343 0.1417 0.1417 0.2384 0.1258 0.0362 0.0133 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878777
-V(xc)+E(xc) XCENC = 1.39761586
PAW double counting = 5.37822175 -5.37265439
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428168
---------------------------------------------------
free energy TOTEN = -11.75988623 eV
energy without entropy = -11.75988623
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12976E-05 rms(broyden)= 0.12967E-05
rms(prec ) = 0.13355E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0045
4.3674 3.0840 2.7385 2.3795 2.3795 1.8197 1.5061 1.3583 1.2069 1.2069
0.9999 0.9999 0.8884 0.7866 0.6733 0.5792 0.5792 0.5729 0.4721 0.1989
0.3289 0.1483 0.1483 0.1437 0.1437 0.2406 0.1273 0.0382 0.0053 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878777
-V(xc)+E(xc) XCENC = 1.39761585
PAW double counting = 5.37822123 -5.37265388
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427813
---------------------------------------------------
free energy TOTEN = -11.75988270 eV
energy without entropy = -11.75988270
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17669E-05 rms(broyden)= 0.17663E-05
rms(prec ) = 0.18185E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
4.3479 3.0873 2.7510 2.3752 2.3752 1.8069 1.5063 1.2810 1.2810 1.2724
0.9997 0.9997 0.8861 0.7862 0.6729 0.5906 0.5906 0.5666 0.4651 0.2501
0.3276 0.1465 0.1465 0.2368 0.1406 0.1406 0.1273 0.0823 0.0373 0.0052
0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878778
-V(xc)+E(xc) XCENC = 1.39761584
PAW double counting = 5.37822101 -5.37265364
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428004
---------------------------------------------------
free energy TOTEN = -11.75988461 eV
energy without entropy = -11.75988461
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12952E-05 rms(broyden)= 0.12944E-05
rms(prec ) = 0.13362E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9518
4.3597 3.0869 2.7486 2.3809 2.3809 1.8230 1.5311 1.3114 1.2439 1.2439
0.9977 0.9977 0.8909 0.7870 0.6724 0.6166 0.6166 0.5617 0.4573 0.2713
0.3188 0.1695 0.1695 0.2322 0.1401 0.1401 0.1261 0.0715 0.0549 0.0374
0.0133 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878778
-V(xc)+E(xc) XCENC = 1.39761584
PAW double counting = 5.37822085 -5.37265349
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428046
---------------------------------------------------
free energy TOTEN = -11.75988504 eV
energy without entropy = -11.75988504
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17828E-05 rms(broyden)= 0.17823E-05
rms(prec ) = 0.18325E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
4.3443 3.0818 2.7467 2.3762 2.3762 1.8331 1.5302 1.3339 1.2393 1.2393
0.9954 0.9954 0.8883 0.7867 0.6729 0.6133 0.6133 0.5668 0.4680 0.1958
0.1958 0.1744 0.1744 0.3201 0.1488 0.1488 0.2264 0.0762 0.0375 0.0052
0.0133 0.1208 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878779
-V(xc)+E(xc) XCENC = 1.39761586
PAW double counting = 5.37822123 -5.37265387
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427836
---------------------------------------------------
free energy TOTEN = -11.75988293 eV
energy without entropy = -11.75988293
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13080E-05 rms(broyden)= 0.13073E-05
rms(prec ) = 0.13451E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9016
4.3470 3.0828 2.7455 2.3705 2.3705 1.8324 1.5124 1.3104 1.2734 1.2734
0.9967 0.9967 0.8865 0.7868 0.6732 0.6021 0.6021 0.5667 0.4679 0.2560
0.3301 0.1688 0.1688 0.1401 0.1401 0.0962 0.0962 0.2334 0.0670 0.0375
0.0052 0.0133 0.0809 0.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878779
-V(xc)+E(xc) XCENC = 1.39761586
PAW double counting = 5.37822138 -5.37265402
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428180
---------------------------------------------------
free energy TOTEN = -11.75988637 eV
energy without entropy = -11.75988637
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17425E-05 rms(broyden)= 0.17419E-05
rms(prec ) = 0.17923E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8909
4.3399 3.0857 2.7398 2.3746 2.3746 1.8263 1.5198 1.3021 1.2664 1.2664
0.9922 0.9922 0.8787 0.7855 0.6713 0.6701 0.6701 0.5633 0.4689 0.2355
0.2355 0.2436 0.2436 0.3291 0.1481 0.1481 0.2385 0.1395 0.1395 0.1299
0.0716 0.0375 0.0353 0.0052 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878778
-V(xc)+E(xc) XCENC = 1.39761585
PAW double counting = 5.37822168 -5.37265431
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427635
---------------------------------------------------
free energy TOTEN = -11.75988091 eV
energy without entropy = -11.75988091
----------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12881E-05 rms(broyden)= 0.12874E-05
rms(prec ) = 0.13273E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
4.3363 3.0856 2.7455 2.3730 2.3730 1.8265 1.5199 1.2887 1.2887 1.2781
0.9890 0.9890 0.8772 0.7859 0.6712 0.6793 0.6793 0.5628 0.4694 0.2118
0.2118 0.2275 0.2275 0.3231 0.2265 0.1456 0.1456 0.1487 0.1487 0.0717
0.1246 0.1246 0.0375 0.0335 0.0052 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878778
-V(xc)+E(xc) XCENC = 1.39761585
PAW double counting = 5.37822163 -5.37265427
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428247
---------------------------------------------------
free energy TOTEN = -11.75988705 eV
energy without entropy = -11.75988705
----------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17662E-05 rms(broyden)= 0.17657E-05
rms(prec ) = 0.18168E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8509
4.3353 3.0897 2.7456 2.3682 2.3682 1.8162 1.4919 1.3057 1.3057 1.2809
1.0105 0.9668 0.8729 0.7861 0.6887 0.6887 0.6715 0.5636 0.4690 0.2407
0.2407 0.2028 0.2028 0.3199 0.1804 0.1804 0.1632 0.1632 0.2276 0.1236
0.1236 0.1283 0.0718 0.0375 0.0052 0.0342 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878778
-V(xc)+E(xc) XCENC = 1.39761585
PAW double counting = 5.37822142 -5.37265405
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427655
---------------------------------------------------
free energy TOTEN = -11.75988111 eV
energy without entropy = -11.75988111
----------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12838E-05 rms(broyden)= 0.12832E-05
rms(prec ) = 0.13253E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
4.3323 3.0839 2.7470 2.3567 2.3567 1.8598 1.5110 1.3484 1.2596 1.2596
0.9904 0.9904 0.8709 0.7831 0.7270 0.7270 0.6691 0.5626 0.4726 0.2971
0.2971 0.2095 0.2095 0.2585 0.2585 0.3207 0.1560 0.1560 0.2313 0.1529
0.1529 0.0718 0.1289 0.1289 0.0375 0.0052 0.0133 0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878775
-V(xc)+E(xc) XCENC = 1.39761582
PAW double counting = 5.37822180 -5.37265444
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428181
---------------------------------------------------
free energy TOTEN = -11.75988639 eV
energy without entropy = -11.75988639
----------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17568E-05 rms(broyden)= 0.17563E-05
rms(prec ) = 0.18051E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
4.3320 3.0832 2.7462 2.3580 2.3580 1.8599 1.5124 1.3469 1.2570 1.2570
0.9907 0.9907 0.8709 0.7830 0.7294 0.7294 0.6690 0.5624 0.4725 0.2917
0.2917 0.2088 0.2088 0.2564 0.2564 0.3202 0.1563 0.1563 0.2317 0.1528
0.1528 0.0718 0.1279 0.1279 0.0375 0.0233 0.0052 0.0133 0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878776
-V(xc)+E(xc) XCENC = 1.39761583
PAW double counting = 5.37822167 -5.37265431
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427775
---------------------------------------------------
free energy TOTEN = -11.75988232 eV
energy without entropy = -11.75988232
----------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13127E-05 rms(broyden)= 0.13120E-05
rms(prec ) = 0.13518E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
4.3285 3.0909 2.7441 2.3605 2.3605 1.8573 1.5003 1.3382 1.2715 1.2715
0.9882 0.9882 0.8669 0.7831 0.7210 0.7210 0.6687 0.5588 0.4682 0.3706
0.3706 0.2877 0.2877 0.2125 0.2125 0.3171 0.1560 0.1560 0.1961 0.1961
0.2217 0.1472 0.1472 0.0718 0.1320 0.0375 0.0552 0.0052 0.0342 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878776
-V(xc)+E(xc) XCENC = 1.39761583
PAW double counting = 5.37822179 -5.37265442
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428082
---------------------------------------------------
free energy TOTEN = -11.75988538 eV
energy without entropy = -11.75988538
----------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17160E-05 rms(broyden)= 0.17156E-05
rms(prec ) = 0.17641E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7934
4.3284 3.0911 2.7438 2.3608 2.3608 1.8548 1.4987 1.3349 1.2742 1.2742
0.9885 0.9885 0.8667 0.7830 0.7218 0.7218 0.6687 0.5591 0.3649 0.3649
0.4686 0.2880 0.2880 0.2126 0.2126 0.3171 0.1560 0.1560 0.1972 0.1972
0.2210 0.1485 0.1485 0.1322 0.0718 0.0375 0.0205 0.0052 0.0527 0.0133
0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878774
-V(xc)+E(xc) XCENC = 1.39761580
PAW double counting = 5.37822151 -5.37265416
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427907
---------------------------------------------------
free energy TOTEN = -11.75988365 eV
energy without entropy = -11.75988365
----------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13147E-05 rms(broyden)= 0.13141E-05
rms(prec ) = 0.13553E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
4.3295 3.0900 2.7489 2.3598 2.3598 1.8581 1.5076 1.3432 1.2603 1.2603
1.0045 0.9759 0.8631 0.7826 0.7258 0.7258 0.6690 0.5606 0.4208 0.4208
0.4711 0.2887 0.2887 0.2122 0.2122 0.3212 0.2043 0.2043 0.1575 0.1575
0.2269 0.0718 0.1488 0.1488 0.1332 0.1332 0.0375 0.0658 0.0052 0.0350
0.0342 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878774
-V(xc)+E(xc) XCENC = 1.39761580
PAW double counting = 5.37822161 -5.37265425
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427987
---------------------------------------------------
free energy TOTEN = -11.75988444 eV
energy without entropy = -11.75988444
----------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17525E-05 rms(broyden)= 0.17521E-05
rms(prec ) = 0.18010E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
4.3296 3.0901 2.7500 2.3600 2.3600 1.8564 1.5060 1.3438 1.2609 1.2609
1.0040 0.9764 0.8624 0.7825 0.7263 0.7263 0.6690 0.5607 0.4309 0.4309
0.4713 0.2870 0.2870 0.2122 0.2122 0.3206 0.1969 0.1969 0.1581 0.1581
0.2255 0.0718 0.1421 0.1421 0.0375 0.1199 0.1199 0.1149 0.0052 0.0133
0.0269 0.0507 0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878774
-V(xc)+E(xc) XCENC = 1.39761581
PAW double counting = 5.37822127 -5.37265392
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428057
---------------------------------------------------
free energy TOTEN = -11.75988515 eV
energy without entropy = -11.75988515
----------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13000E-05 rms(broyden)= 0.12995E-05
rms(prec ) = 0.13424E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
4.3303 3.0902 2.7500 2.3594 2.3594 1.8563 1.5072 1.3387 1.2607 1.2607
1.0010 0.9805 0.8639 0.7824 0.7277 0.7277 0.6687 0.5598 0.4616 0.4616
0.4702 0.2816 0.2816 0.2120 0.2120 0.3209 0.1940 0.1940 0.1562 0.1562
0.0718 0.2264 0.1713 0.1713 0.0375 0.1376 0.1376 0.1270 0.1270 0.0569
0.0052 0.0342 0.0302 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878774
-V(xc)+E(xc) XCENC = 1.39761582
PAW double counting = 5.37822168 -5.37265433
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427903
---------------------------------------------------
free energy TOTEN = -11.75988361 eV
energy without entropy = -11.75988361
----------------------------------------- Iteration 2( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17243E-05 rms(broyden)= 0.17239E-05
rms(prec ) = 0.17716E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
4.2477 3.0183 2.6159 2.5205 1.8769 1.6408 1.6408 1.0442 1.0442 0.7943
0.7943 0.7176 0.7176 0.4177 0.4177 0.2628 0.3036 0.3036 0.3905 0.3905
0.2086 0.2086 0.2762 0.2066 0.2066 0.2202 0.2112 0.2112 0.1627 0.1627
0.1524 0.0717 0.0370 0.0708 0.0708 0.0664 0.0301 0.0301 0.0039 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878774
-V(xc)+E(xc) XCENC = 1.39761581
PAW double counting = 5.37822147 -5.37265412
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428096
---------------------------------------------------
free energy TOTEN = -11.75988554 eV
energy without entropy = -11.75988554
----------------------------------------- Iteration 2( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13052E-05 rms(broyden)= 0.13047E-05
rms(prec ) = 0.13459E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
4.2343 3.0193 2.5655 2.5655 1.8844 1.6390 1.6390 1.0430 1.0430 0.5694
0.7992 0.7992 0.7208 0.7208 0.4465 0.4465 0.4136 0.4136 0.2908 0.2908
0.2110 0.2110 0.2357 0.2357 0.2674 0.2674 0.2272 0.2272 0.1690 0.1690
0.1603 0.0711 0.0920 0.0920 0.0415 0.0696 0.0466 0.0466 0.0068 0.0047
0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878772
-V(xc)+E(xc) XCENC = 1.39761579
PAW double counting = 5.37822164 -5.37265428
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427872
---------------------------------------------------
free energy TOTEN = -11.75988330 eV
energy without entropy = -11.75988330
----------------------------------------- Iteration 2( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16775E-05 rms(broyden)= 0.16772E-05
rms(prec ) = 0.17278E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
4.2291 3.0195 2.5714 2.5714 1.8832 1.6375 1.6375 1.0407 1.0407 0.7984
0.7984 0.7173 0.7173 0.4182 0.4182 0.3126 0.3093 0.4124 0.4124 0.2791
0.2791 0.2073 0.2073 0.2736 0.2736 0.2263 0.2263 0.2236 0.2236 0.1726
0.1726 0.1616 0.0726 0.0344 0.0745 0.0651 0.0651 0.0474 0.0474 0.0041
0.0187 0.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878772
-V(xc)+E(xc) XCENC = 1.39761579
PAW double counting = 5.37822180 -5.37265445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428084
---------------------------------------------------
free energy TOTEN = -11.75988542 eV
energy without entropy = -11.75988542
----------------------------------------- Iteration 2( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12857E-05 rms(broyden)= 0.12853E-05
rms(prec ) = 0.13280E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6589
4.2291 3.0197 2.5697 2.5697 1.8838 1.6385 1.6385 1.0407 1.0407 0.7971
0.7971 0.7178 0.7178 0.4387 0.4193 0.4193 0.4115 0.4115 0.2884 0.2884
0.2113 0.2113 0.2735 0.2735 0.2261 0.2261 0.2231 0.2231 0.1749 0.1749
0.1620 0.0837 0.0837 0.0666 0.0394 0.0459 0.0459 0.0675 0.0675 0.0768
0.0028 0.0189 0.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878772
-V(xc)+E(xc) XCENC = 1.39761579
PAW double counting = 5.37822135 -5.37265398
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427928
---------------------------------------------------
free energy TOTEN = -11.75988384 eV
energy without entropy = -11.75988384
----------------------------------------- Iteration 2( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17280E-05 rms(broyden)= 0.17277E-05
rms(prec ) = 0.17774E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
4.2377 3.0210 2.6020 2.5486 1.8906 1.6384 1.6384 1.0499 1.0499 0.6692
0.7837 0.7837 0.7128 0.7128 0.4822 0.4822 0.4122 0.4122 0.2867 0.2867
0.2105 0.2105 0.2730 0.2730 0.2358 0.2358 0.1944 0.1944 0.2288 0.2288
0.1549 0.1549 0.1598 0.0713 0.0959 0.0959 0.0403 0.0774 0.0503 0.0503
0.0056 0.0077 0.0267 0.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878772
-V(xc)+E(xc) XCENC = 1.39761579
PAW double counting = 5.37822150 -5.37265414
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428069
---------------------------------------------------
free energy TOTEN = -11.75988525 eV
energy without entropy = -11.75988525
----------------------------------------- Iteration 2( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12713E-05 rms(broyden)= 0.12709E-05
rms(prec ) = 0.13136E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5594
4.2639 2.5021 2.3820 1.9093 1.9093 0.8225 0.8154 0.8154 0.6310 0.6310
0.5548 0.4463 0.4463 0.3189 0.3189 0.2560 0.2560 0.2064 0.2064 0.2657
0.2657 0.2606 0.2606 0.2594 0.1944 0.1944 0.1883 0.1343 0.1343 0.0728
0.0350 0.1044 0.0909 0.0381 0.0381 0.0518 0.0518 0.0031 0.0211 0.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878771
-V(xc)+E(xc) XCENC = 1.39761577
PAW double counting = 5.37822151 -5.37265417
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427887
---------------------------------------------------
free energy TOTEN = -11.75988346 eV
energy without entropy = -11.75988346
----------------------------------------- Iteration 2( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16607E-05 rms(broyden)= 0.16604E-05
rms(prec ) = 0.17118E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5442
4.2400 2.5024 2.3669 1.9148 1.9148 0.8373 0.8373 0.7830 0.5905 0.5905
0.5260 0.4539 0.4539 0.3348 0.3348 0.2063 0.2063 0.2595 0.2595 0.2662
0.2662 0.1903 0.1903 0.2582 0.2011 0.2011 0.1986 0.1556 0.1556 0.0752
0.1096 0.1096 0.0540 0.0540 0.0361 0.0440 0.0440 0.0644 0.0047 0.0086
0.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878773
-V(xc)+E(xc) XCENC = 1.39761577
PAW double counting = 5.37822145 -5.37265410
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428008
---------------------------------------------------
free energy TOTEN = -11.75988468 eV
energy without entropy = -11.75988468
----------------------------------------- Iteration 2( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12621E-05 rms(broyden)= 0.12618E-05
rms(prec ) = 0.13045E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5348
4.2362 2.5033 2.3631 1.9253 1.9253 0.8373 0.8373 0.7791 0.5926 0.5926
0.5225 0.4618 0.4618 0.3370 0.3370 0.2145 0.2145 0.2103 0.2103 0.2604
0.2604 0.2651 0.2651 0.2664 0.1998 0.1998 0.1911 0.1581 0.1581 0.1103
0.1103 0.0719 0.0796 0.0647 0.0647 0.0395 0.0395 0.0385 0.0167 0.0167
0.0033 0.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878773
-V(xc)+E(xc) XCENC = 1.39761577
PAW double counting = 5.37822135 -5.37265400
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427997
---------------------------------------------------
free energy TOTEN = -11.75988457 eV
energy without entropy = -11.75988457
----------------------------------------- Iteration 2( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16254E-05 rms(broyden)= 0.16251E-05
rms(prec ) = 0.16783E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5233
4.2320 2.5252 2.3558 1.8881 1.8881 0.8777 0.8777 0.7440 0.5762 0.5762
0.4074 0.4591 0.4591 0.3678 0.3678 0.2847 0.1583 0.1583 0.2505 0.2505
0.2631 0.2631 0.2688 0.2003 0.2003 0.2025 0.2025 0.1910 0.1407 0.1407
0.0703 0.0703 0.1154 0.1154 0.0344 0.0699 0.0699 0.0715 0.0382 0.0382
0.0139 0.0139 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878773
-V(xc)+E(xc) XCENC = 1.39761577
PAW double counting = 5.37822120 -5.37265385
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427919
---------------------------------------------------
free energy TOTEN = -11.75988380 eV
energy without entropy = -11.75988380
----------------------------------------- Iteration 2( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12369E-05 rms(broyden)= 0.12365E-05
rms(prec ) = 0.12829E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
4.2263 2.5566 2.3711 1.8643 1.8643 0.8708 0.8708 0.7555 0.5667 0.5667
0.4207 0.4763 0.4763 0.3722 0.3722 0.2449 0.2449 0.2412 0.2412 0.2505
0.2505 0.2610 0.2610 0.2428 0.2135 0.2135 0.2148 0.1215 0.1215 0.1443
0.1443 0.0916 0.1165 0.1165 0.0715 0.0715 0.0390 0.0713 0.0531 0.0531
0.0114 0.0218 0.0218 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878773
-V(xc)+E(xc) XCENC = 1.39761577
PAW double counting = 5.37822120 -5.37265385
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428056
---------------------------------------------------
free energy TOTEN = -11.75988517 eV
energy without entropy = -11.75988517
----------------------------------------- Iteration 2( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16105E-05 rms(broyden)= 0.16102E-05
rms(prec ) = 0.16665E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3649
3.3278 1.3492 1.3492 0.9458 0.7429 0.7429 0.5219 0.4049 0.4049 0.3762
0.3762 0.3084 0.3084 0.2506 0.2506 0.1987 0.1987 0.2416 0.2416 0.1929
0.1929 0.2035 0.2035 0.2014 0.1436 0.1436 0.0839 0.0623 0.0623 0.0958
0.0958 0.0887 0.0887 0.0789 0.0279 0.0188 0.0188 0.0258 0.0258 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878773
-V(xc)+E(xc) XCENC = 1.39761577
PAW double counting = 5.37822119 -5.37265384
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427909
---------------------------------------------------
free energy TOTEN = -11.75988370 eV
energy without entropy = -11.75988370
----------------------------------------- Iteration 2( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12042E-05 rms(broyden)= 0.12039E-05
rms(prec ) = 0.12509E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3684
3.3470 1.4536 1.4536 0.8012 0.7035 0.7035 0.5174 0.3977 0.5379 0.3985
0.3985 0.3055 0.3055 0.3169 0.3169 0.1774 0.1774 0.2453 0.2453 0.2405
0.2405 0.1687 0.1687 0.1906 0.1906 0.1038 0.1038 0.1598 0.1598 0.0597
0.0597 0.0873 0.0873 0.0891 0.0891 0.0178 0.0243 0.0243 0.0022 0.0164
0.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878774
-V(xc)+E(xc) XCENC = 1.39761583
PAW double counting = 5.37822191 -5.37265455
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428041
---------------------------------------------------
free energy TOTEN = -11.75988497 eV
energy without entropy = -11.75988497
----------------------------------------- Iteration 2( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15458E-05 rms(broyden)= 0.15456E-05
rms(prec ) = 0.15963E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3741
3.3343 1.4870 1.4870 0.7696 0.6756 0.6756 0.5768 0.4851 0.5446 0.4261
0.4261 0.4243 0.4243 0.3038 0.3038 0.1870 0.1870 0.2345 0.2345 0.2195
0.2195 0.2182 0.2182 0.2153 0.2153 0.1594 0.1594 0.1024 0.1024 0.0622
0.0622 0.1118 0.0928 0.0928 0.0866 0.0866 0.0174 0.0232 0.0232 0.0025
0.0167 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878774
-V(xc)+E(xc) XCENC = 1.39761584
PAW double counting = 5.37822212 -5.37265477
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427937
---------------------------------------------------
free energy TOTEN = -11.75988392 eV
energy without entropy = -11.75988392
----------------------------------------- Iteration 2( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11748E-05 rms(broyden)= 0.11745E-05
rms(prec ) = 0.12178E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3800
3.3276 1.5300 1.5300 0.7974 0.5946 0.5946 0.6165 0.6165 0.6055 0.6055
0.5279 0.4076 0.4076 0.3002 0.3002 0.1829 0.1829 0.2706 0.2290 0.2290
0.2234 0.2234 0.2167 0.2167 0.2199 0.1705 0.1705 0.0950 0.0950 0.0581
0.0581 0.1365 0.1165 0.1039 0.1039 0.0858 0.0858 0.0163 0.0266 0.0266
0.0018 0.0160 0.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878775
-V(xc)+E(xc) XCENC = 1.39761586
PAW double counting = 5.37822212 -5.37265476
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85428060
---------------------------------------------------
free energy TOTEN = -11.75988513 eV
energy without entropy = -11.75988513
change of polarisation eV/A/(eV/A) component 2 : 0.016 24.553 -0.001
dielectric tensor component 2 : 0.006 9.747 -0.001
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.34581 -0.00207 -0.02222 ( -0.00300 -0.00006 0.00203)
-0.00210 0.29266 0.02195 ( -0.00006 -0.12044 0.00092)
-0.02224 0.02196 -0.28766 ( 0.00203 0.00092 -0.00777)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.01091 -0.00007 -0.00070
-0.00007 0.00923 0.00069
-0.00070 0.00069 -0.00907
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.05750 -2.15885 -0.02278 ( 0.82157 6.00000)
2.07020 4.67217 2.03869 0.06681 -2.14341 -0.00190 ( 0.82158 6.00000)
5.65357 0.34851 1.49040 -0.07161 -2.13601 0.00254 ( 0.82153 6.00000)
5.09654 9.69285 5.01949 -0.05586 -2.12313 -0.01805 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 0.07276 -2.14719 -0.00276 ( 0.82157 6.00000)
5.09654 5.36919 5.01949 0.08730 -2.15679 -0.01538 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -0.09327 -2.12246 -0.02486 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 -0.08562 -2.13977 0.00231 ( 0.82153 6.00000)
7.11856 2.57034 3.98833 -0.02889 -6.44747 0.11559 ( 0.82253 6.00000)
3.63155 7.53102 0.45924 0.01151 -6.45083 0.02687 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.00656 -6.44870 -0.01500 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 0.00625 -6.46020 0.02624 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.05602 7.97021 0.79064 ( -0.29546 12.00000)
3.58337 0.00000 0.00000 -0.05902 8.05035 -0.82096 ( -0.29221 12.00000)
0.00000 5.02068 3.52909 0.06943 8.09839 -0.85884 ( -0.28804 12.00000)
3.58337 5.02068 0.00000 0.06773 8.05767 0.83626 ( -0.29194 12.00000)
0.35256 2.51034 0.08055 -0.01308 2.70543 -0.02436 ( 1.67359 10.00000)
3.23081 7.53102 3.60964 -0.00480 2.69815 -0.01790 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 -0.00695 2.69851 0.01260 ( 1.67362 10.00000)
3.93593 2.51034 3.44855 0.02928 2.70579 0.00851 ( 1.67361 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00001 0.04967 -0.00124
--------------------------------------------------------------------------------------------------------
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 = -11.43188449
---------------------------------------------------
free energy TOTEN = -11.43188449 eV
energy without entropy = -11.43188449
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60354E+00 rms(broyden)= 0.60323E+00
rms(prec ) = 0.81296E+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 = -12.98875536
---------------------------------------------------
free energy TOTEN = -12.98875536 eV
energy without entropy = -12.98875536
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30004E+00 rms(broyden)= 0.30001E+00
rms(prec ) = 0.37924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
1.6818
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36373385
-V(xc)+E(xc) XCENC = 0.24818485
PAW double counting = 1.43031453 -1.43142930
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89944098
---------------------------------------------------
free energy TOTEN = -12.01610475 eV
energy without entropy = -12.01610475
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11114E+00 rms(broyden)= 0.11110E+00
rms(prec ) = 0.13092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7299
1.3734 2.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03696329
-V(xc)+E(xc) XCENC = 0.84914750
PAW double counting = 4.75924344 -4.75763468
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50140036
---------------------------------------------------
free energy TOTEN = -11.68760739 eV
energy without entropy = -11.68760739
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39423E-01 rms(broyden)= 0.39400E-01
rms(prec ) = 0.46627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
1.2353 1.5633 2.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21125641
-V(xc)+E(xc) XCENC = 1.16588443
PAW double counting = 5.98396128 -5.97958659
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.55098408
---------------------------------------------------
free energy TOTEN = -11.59198137 eV
energy without entropy = -11.59198137
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16701E-01 rms(broyden)= 0.16677E-01
rms(prec ) = 0.18767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
1.1787 1.1787 2.2247 2.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28225274
-V(xc)+E(xc) XCENC = 1.30142939
PAW double counting = 5.90608276 -5.90084655
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57713504
---------------------------------------------------
free energy TOTEN = -11.55272218 eV
energy without entropy = -11.55272218
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.74414E-02 rms(broyden)= 0.74279E-02
rms(prec ) = 0.84511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
2.5972 2.3586 1.4201 1.1432 0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30356998
-V(xc)+E(xc) XCENC = 1.35112957
PAW double counting = 5.63646592 -5.63104430
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59208081
---------------------------------------------------
free energy TOTEN = -11.53909960 eV
energy without entropy = -11.53909960
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20077E-02 rms(broyden)= 0.19968E-02
rms(prec ) = 0.22664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
2.9931 2.3449 1.6299 1.1562 1.1562 0.7362
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31502060
-V(xc)+E(xc) XCENC = 1.37105984
PAW double counting = 5.47458681 -5.46918111
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59474448
---------------------------------------------------
free energy TOTEN = -11.53329955 eV
energy without entropy = -11.53329955
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54729E-03 rms(broyden)= 0.53913E-03
rms(prec ) = 0.63941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6101
3.0446 2.3083 1.7837 1.3221 1.1758 0.9360 0.6998
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31966474
-V(xc)+E(xc) XCENC = 1.37806957
PAW double counting = 5.42218953 -5.41681136
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59500693
---------------------------------------------------
free energy TOTEN = -11.53122393 eV
energy without entropy = -11.53122393
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37107E-03 rms(broyden)= 0.36838E-03
rms(prec ) = 0.39412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
3.0836 2.1828 2.1828 1.3031 1.3031 1.0070 1.0070 0.6886
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31953238
-V(xc)+E(xc) XCENC = 1.37829461
PAW double counting = 5.42458133 -5.41920487
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59532896
---------------------------------------------------
free energy TOTEN = -11.53119029 eV
energy without entropy = -11.53119029
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19766E-03 rms(broyden)= 0.19651E-03
rms(prec ) = 0.22621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
3.5444 2.7422 2.3822 1.7074 1.3905 1.0690 1.0690 0.7961 0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31959630
-V(xc)+E(xc) XCENC = 1.37843951
PAW double counting = 5.43024077 -5.42486636
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59536990
---------------------------------------------------
free energy TOTEN = -11.53115228 eV
energy without entropy = -11.53115228
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56139E-04 rms(broyden)= 0.55203E-04
rms(prec ) = 0.64721E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5964
3.1301 2.5756 2.5756 1.6358 1.3501 1.1716 1.0432 1.0432 0.7799 0.6590
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937135
-V(xc)+E(xc) XCENC = 1.37839935
PAW double counting = 5.43224931 -5.42687841
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59560122
---------------------------------------------------
free energy TOTEN = -11.53120232 eV
energy without entropy = -11.53120232
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34629E-04 rms(broyden)= 0.34175E-04
rms(prec ) = 0.37377E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
3.3340 2.7387 2.4349 1.8011 1.4840 1.2679 1.0589 1.0589 0.8377 0.7240
0.6406
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31936250
-V(xc)+E(xc) XCENC = 1.37830584
PAW double counting = 5.43296617 -5.42759457
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59553785
---------------------------------------------------
free energy TOTEN = -11.53122291 eV
energy without entropy = -11.53122291
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16392E-04 rms(broyden)= 0.16197E-04
rms(prec ) = 0.17340E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
3.7409 2.8506 2.4672 2.0859 1.5248 1.2419 1.0568 1.0568 0.9927 0.9927
0.6951 0.6098
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935585
-V(xc)+E(xc) XCENC = 1.37832118
PAW double counting = 5.43302894 -5.42765775
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555828
---------------------------------------------------
free energy TOTEN = -11.53122177 eV
energy without entropy = -11.53122177
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.70427E-05 rms(broyden)= 0.69444E-05
rms(prec ) = 0.76991E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
3.3069 2.9027 2.4966 2.2968 1.7916 1.3678 1.2285 1.0560 1.0112 1.0112
0.8173 0.6738 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935601
-V(xc)+E(xc) XCENC = 1.37832783
PAW double counting = 5.43337370 -5.42800281
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59556092
---------------------------------------------------
free energy TOTEN = -11.53121823 eV
energy without entropy = -11.53121823
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58550E-05 rms(broyden)= 0.58365E-05
rms(prec ) = 0.63557E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
3.4431 2.9206 2.6137 2.2307 1.9000 1.5267 1.2982 1.0704 1.0300 1.0300
0.8120 0.6817 0.6976 0.5647
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935488
-V(xc)+E(xc) XCENC = 1.37831385
PAW double counting = 5.43326562 -5.42789496
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555388
---------------------------------------------------
free energy TOTEN = -11.53122426 eV
energy without entropy = -11.53122426
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39680E-05 rms(broyden)= 0.39606E-05
rms(prec ) = 0.43726E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
3.7050 2.9587 2.6497 2.2618 1.9952 1.5894 1.3202 1.1170 1.0074 1.0074
0.8137 0.8137 0.7052 0.6199 0.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935403
-V(xc)+E(xc) XCENC = 1.37831609
PAW double counting = 5.43332916 -5.42795855
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555300
---------------------------------------------------
free energy TOTEN = -11.53122033 eV
energy without entropy = -11.53122033
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12112E-05 rms(broyden)= 0.12035E-05
rms(prec ) = 0.12950E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5532
3.9800 3.0374 2.6924 2.3818 2.1144 1.6353 1.4076 1.2513 1.1385 1.0086
0.9108 0.9108 0.8019 0.6736 0.5716 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935392
-V(xc)+E(xc) XCENC = 1.37831762
PAW double counting = 5.43334080 -5.42797025
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555674
---------------------------------------------------
free energy TOTEN = -11.53122249 eV
energy without entropy = -11.53122249
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23376E-05 rms(broyden)= 0.23358E-05
rms(prec ) = 0.24904E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
3.7739 3.0783 2.7629 2.3331 2.1792 1.7040 1.4458 1.3492 1.0501 1.0501
0.9125 0.8834 0.8834 0.7484 0.6677 0.5619 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935338
-V(xc)+E(xc) XCENC = 1.37831773
PAW double counting = 5.43334368 -5.42797315
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555743
---------------------------------------------------
free energy TOTEN = -11.53122255 eV
energy without entropy = -11.53122255
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.001 -0.001 24.084
dielectric tensor component 3 : 0.000 -0.001 9.580
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.00316 -0.05430 -0.00060 ( -0.00006 0.00124 0.00007)
-0.05430 0.00696 0.10564 ( 0.00124 0.00010 0.00115)
-0.00057 0.10564 -0.00830 ( 0.00007 0.00115 0.00027)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00010 -0.00171 -0.00002
-0.00171 0.00022 0.00333
-0.00002 0.00333 -0.00026
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.05511 0.07320 -4.13843 ( 0.82157 6.00000)
2.07020 4.67217 2.03869 2.03992 -0.05213 -4.13782 ( 0.82158 6.00000)
5.65357 0.34851 1.49040 -2.07356 -0.05392 -4.16686 ( 0.82153 6.00000)
5.09654 9.69285 5.01949 2.07546 0.07337 -4.14844 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 -2.05052 0.05097 -4.13326 ( 0.82157 6.00000)
5.09654 5.36919 5.01949 2.04668 -0.02958 -4.15196 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -2.06766 -0.03006 -4.16165 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 2.08315 0.05021 -4.16313 ( 0.82153 6.00000)
7.11856 2.57034 3.98833 0.02073 0.00470 -2.20879 ( 0.82253 6.00000)
3.63155 7.53102 0.45924 -0.01927 -0.02828 -2.20845 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01889 -0.00128 -2.20862 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -0.01955 -0.00116 -2.20923 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.85438 -1.13692 7.81737 ( -0.29546 12.00000)
3.58337 0.00000 0.00000 0.85463 1.11990 7.81140 ( -0.29221 12.00000)
0.00000 5.02068 3.52909 -0.84284 1.09676 7.76061 ( -0.28804 12.00000)
3.58337 5.02068 0.00000 0.84275 -1.11610 7.76682 ( -0.29194 12.00000)
0.35256 2.51034 0.08055 -0.22450 -0.01237 2.72668 ( 1.67359 10.00000)
3.23081 7.53102 3.60964 0.22456 -0.00444 2.73008 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 -0.22379 0.00232 2.72811 ( 1.67362 10.00000)
3.93593 2.51034 3.44855 0.22406 -0.00626 2.73022 ( 1.67361 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00035 -0.00108 0.03465
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.971791 0.005647 0.000472
0.005663 9.747046 -0.000508
0.000343 -0.000500 9.579858
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.971791 0.005647 0.000472
0.005663 9.747046 -0.000508
0.000343 -0.000500 9.579858
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00360 0.00337 -0.00055 0.13956 0.01723 0.00400
y -0.34581 0.29266 -0.28766 -0.00210 0.02196 -0.02222
z 0.00316 0.00696 -0.00830 -0.05430 0.10564 -0.00060
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00011 0.00011 -0.00002 0.00440 0.00054 0.00013
y -0.01091 0.00923 -0.00907 -0.00007 0.00069 -0.00070
z 0.00010 0.00022 -0.00026 -0.00171 0.00333 -0.00002
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.39680 0.07379 -2.12759
2 0.05750 -2.16134 -0.02272
3 -2.05509 0.07326 -4.14016
ion 2
1 -4.36601 0.04831 2.10477
2 0.06681 -2.14589 -0.00183
3 2.03994 -0.05208 -4.13955
ion 3
1 -4.39928 -0.04687 -2.15004
2 -0.07161 -2.13849 0.00260
3 -2.07354 -0.05387 -4.16859
ion 4
1 -4.40430 -0.07356 2.13091
2 -0.05586 -2.12562 -0.01798
3 2.07548 0.07342 -4.15017
ion 5
1 -4.38209 0.05216 -2.10576
2 0.07276 -2.14968 -0.00270
3 -2.05050 0.05102 -4.13499
ion 6
1 -4.37420 0.02183 2.12565
2 0.08730 -2.15927 -0.01532
3 2.04669 -0.02953 -4.15369
ion 7
1 -4.38459 -0.02537 -2.12909
2 -0.09327 -2.12494 -0.02480
3 -2.06764 -0.03001 -4.16338
ion 8
1 -4.41381 -0.04948 2.15051
2 -0.08562 -2.14226 0.00238
3 2.08317 0.05026 -4.16486
ion 9
1 -1.95269 -0.02326 -0.20300
2 -0.02889 -6.44996 0.11565
3 0.02075 0.00475 -2.21052
ion 10
1 -1.95210 -0.00019 0.20249
2 0.01151 -6.45332 0.02693
3 -0.01926 -0.02823 -2.21019
ion 11
1 -1.95261 -0.00025 -0.20262
2 0.00657 -6.45119 -0.01493
3 0.01891 -0.00123 -2.21035
ion 12
1 -1.95321 0.00494 0.20243
2 0.00625 -6.46269 0.02631
3 -0.01953 -0.00111 -2.21096
ion 13
1 8.06342 -0.02793 0.66519
2 -0.05602 7.96773 0.79070
3 -0.85437 -1.13686 7.81563
ion 14
1 8.05879 -0.04022 -0.68290
2 -0.05902 8.04787 -0.82090
3 0.85465 1.11996 7.80967
ion 15
1 8.00154 0.04635 0.66593
2 0.06943 8.09590 -0.85878
3 -0.84282 1.09681 7.75887
ion 16
1 8.00714 0.03417 -0.64608
2 0.06773 8.05518 0.83632
3 0.84277 -1.11604 7.76509
ion 17
1 2.70192 0.00345 -0.20596
2 -0.01308 2.70295 -0.02430
3 -0.22448 -0.01232 2.72495
ion 18
1 2.69972 -0.00557 0.20513
2 -0.00480 2.69567 -0.01784
3 0.22458 -0.00439 2.72835
ion 19
1 2.70134 0.00584 -0.20545
2 -0.00695 2.69603 0.01266
3 -0.22377 0.00237 2.72638
ion 20
1 2.69783 0.00187 0.20548
2 0.02928 2.70331 0.00857
3 0.22408 -0.00621 2.72849
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.154 2.111 0.011 3.276
2 1.154 2.111 0.011 3.276
3 1.154 2.110 0.011 3.275
4 1.154 2.110 0.011 3.275
5 1.154 2.111 0.011 3.276
6 1.154 2.111 0.011 3.276
7 1.154 2.111 0.011 3.275
8 1.154 2.110 0.011 3.275
9 1.155 2.116 0.011 3.283
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 2.093 5.986 1.431 9.510
14 2.095 5.990 1.441 9.526
15 2.097 5.995 1.453 9.545
16 2.095 5.990 1.440 9.525
17 2.018 5.842 0.479 8.339
18 2.018 5.842 0.479 8.339
19 2.018 5.842 0.479 8.339
20 2.018 5.842 0.479 8.339
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 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): 692.596
User time (sec): 686.294
System time (sec): 6.302
Elapsed time (sec): 708.277
Maximum memory used (kb): 203624.
Average memory used (kb): N/A
Minor page faults: 31622
Major page faults: 59
Voluntary context switches: 194150