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 23:29:26
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 0.529 0.789- 15 2.56 16 2.57 19 3.23 17 3.41 18 3.42
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 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- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 1 2.57 5 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 1 3.41 7 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 7 3.38 1 3.42 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 3.23 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 0.528732350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
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 0.52873235 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
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 5.30919099 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
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) : 0.6036728E+03 (-0.5419544E+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 = -9039.77804874
-Hartree energ DENC = -2177.55716601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36264197
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00904025
eigenvalues EBANDS = -576.86818056
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.67283875 eV
energy without entropy = 603.68187899 energy(sigma->0) = 603.67735887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.7025203E+03 (-0.6920554E+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 = -9039.77804874
-Hartree energ DENC = -2177.55716601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36264197
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.39752979
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84747024 eV
energy without entropy = -98.84747024 energy(sigma->0) = -98.84747024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.4039084E+02 (-0.4032610E+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 = -9039.77804874
-Hartree energ DENC = -2177.55716601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36264197
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.78836672
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.23830717 eV
energy without entropy = -139.23830717 energy(sigma->0) = -139.23830717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.3685163E+00 (-0.3684786E+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 = -9039.77804874
-Hartree energ DENC = -2177.55716601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36264197
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.15688300
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60682344 eV
energy without entropy = -139.60682344 energy(sigma->0) = -139.60682344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.6416266E-02 (-0.6416200E-02)
number of electron 160.0000191 magnetization
augmentation part -16.1294757 magnetization
Broyden mixing:
rms(total) = 0.31173E+01 rms(broyden)= 0.31171E+01
rms(prec ) = 0.36158E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2177.55716601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36264197
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.16329927
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61323971 eV
energy without entropy = -139.61323971 energy(sigma->0) = -139.61323971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1188869E+02 (-0.3267274E+01)
number of electron 160.0000179 magnetization
augmentation part -15.2610875 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= 1.4372
1.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2115.20685424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03905999
PAW double counting = 10939.20720831 -10829.92299620
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.92153997
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72454908 eV
energy without entropy = -127.72454908 energy(sigma->0) = -127.72454908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3391873E-01 (-0.2662217E+00)
number of electron 160.0000174 magnetization
augmentation part -15.3007105 magnetization
Broyden mixing:
rms(total) = 0.87378E+00 rms(broyden)= 0.87366E+00
rms(prec ) = 0.89947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8331
1.2143 2.4519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2105.39269955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63367687
PAW double counting = 13434.02974306 -13327.61799650
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.49176470
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75846781 eV
energy without entropy = -127.75846781 energy(sigma->0) = -127.75846781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7936
total energy-change (2. order) :-0.6703224E-01 (-0.8349010E-01)
number of electron 160.0000174 magnetization
augmentation part -15.4876759 magnetization
Broyden mixing:
rms(total) = 0.15324E+00 rms(broyden)= 0.15319E+00
rms(prec ) = 0.20853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
2.3757 1.0580 1.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2117.98576361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72734058
PAW double counting = 16317.29390885 -16207.55655499
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.38500390
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82550005 eV
energy without entropy = -127.82550005 energy(sigma->0) = -127.82550005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5289444E-01 (-0.2975142E-01)
number of electron 160.0000174 magnetization
augmentation part -15.3720268 magnetization
Broyden mixing:
rms(total) = 0.48276E-01 rms(broyden)= 0.48251E-01
rms(prec ) = 0.58828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
2.2623 1.3710 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2113.03182849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75173031
PAW double counting = 16166.02050379 -16057.32265214
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.27093209
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77260562 eV
energy without entropy = -127.77260562 energy(sigma->0) = -127.77260562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.4225610E-03 (-0.1849822E-02)
number of electron 160.0000174 magnetization
augmentation part -15.3993153 magnetization
Broyden mixing:
rms(total) = 0.21939E-01 rms(broyden)= 0.21933E-01
rms(prec ) = 0.27615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5685
2.6521 2.2791 1.0557 1.0557 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2115.38375104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83077711
PAW double counting = 16094.79678146 -15985.67495386
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.42245486
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77302818 eV
energy without entropy = -127.77302818 energy(sigma->0) = -127.77302818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.1970510E-02 (-0.2915633E-03)
number of electron 160.0000174 magnetization
augmentation part -15.3938256 magnetization
Broyden mixing:
rms(total) = 0.13186E-01 rms(broyden)= 0.13185E-01
rms(prec ) = 0.15353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.5654 2.3230 1.2444 1.0732 0.8809 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2116.73303172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96403519
PAW double counting = 16113.10921705 -16003.67946782
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.51632440
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77499869 eV
energy without entropy = -127.77499869 energy(sigma->0) = -127.77499869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) : 0.6944185E-04 (-0.6703929E-04)
number of electron 160.0000174 magnetization
augmentation part -15.3870935 magnetization
Broyden mixing:
rms(total) = 0.35406E-02 rms(broyden)= 0.35393E-02
rms(prec ) = 0.38943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
2.6278 2.6278 1.4380 1.4380 0.9800 0.9800 0.8189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2116.37311021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95604640
PAW double counting = 16102.52721975 -15993.18928212
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.77637608
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77492925 eV
energy without entropy = -127.77492925 energy(sigma->0) = -127.77492925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9664
total energy-change (2. order) :-0.4935739E-04 (-0.8687387E-05)
number of electron 160.0000174 magnetization
augmentation part -15.3884948 magnetization
Broyden mixing:
rms(total) = 0.29150E-02 rms(broyden)= 0.29150E-02
rms(prec ) = 0.35187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
2.8805 2.2966 1.8993 1.2539 1.2539 0.8857 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2116.48906888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95998934
PAW double counting = 16088.74594871 -15979.40763575
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.66478503
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77497860 eV
energy without entropy = -127.77497860 energy(sigma->0) = -127.77497860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.2681554E-05 (-0.5560482E-05)
number of electron 160.0000174 magnetization
augmentation part -15.3869741 magnetization
Broyden mixing:
rms(total) = 0.67431E-03 rms(broyden)= 0.67402E-03
rms(prec ) = 0.81205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
3.0506 2.5671 1.7219 1.6306 1.2629 1.2629 0.9021 0.9076 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2116.40161254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96149306
PAW double counting = 16095.06760496 -15985.75394449
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.72908993
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77497592 eV
energy without entropy = -127.77497592 energy(sigma->0) = -127.77497592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.1386798E-06 (-0.5112145E-06)
number of electron 160.0000174 magnetization
augmentation part -15.3869741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.77804874
-Hartree energ DENC = -2116.43136366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96246822
PAW double counting = 16093.75641224 -15984.44088557
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.70218030
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77497606 eV
energy without entropy = -127.77497606 energy(sigma->0) = -127.77497606
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
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E-fermi : 3.9375 XC(G=0): -9.4178 alpha+bet :-11.1188
Fermi energy: 3.9374781556
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124 11.4668 0.00000
125 11.7356 0.00000
126 11.7505 0.00000
127 11.8978 0.00000
128 11.9057 0.00000
k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
1 -45.3175 2.00000
2 -45.3174 2.00000
3 -45.3107 2.00000
4 -45.3104 2.00000
5 -23.3673 2.00000
6 -23.3672 2.00000
7 -23.3647 2.00000
8 -23.3646 2.00000
9 -23.3603 2.00000
10 -23.3590 2.00000
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12 -23.3556 2.00000
13 -23.3492 2.00000
14 -23.3490 2.00000
15 -23.3439 2.00000
16 -23.3425 2.00000
17 -22.8371 2.00000
18 -22.8286 2.00000
19 -22.8049 2.00000
20 -22.7922 2.00000
21 -8.7993 2.00000
22 -8.7948 2.00000
23 -8.6421 2.00000
24 -8.6358 2.00000
25 -8.4689 2.00000
26 -8.4618 2.00000
27 -8.2212 2.00000
28 -8.2127 2.00000
29 -8.1397 2.00000
30 -8.1260 2.00000
31 -8.1008 2.00000
32 -8.0944 2.00000
33 -7.5099 2.00000
34 -7.4961 2.00000
35 -7.3835 2.00000
36 -7.3734 2.00000
37 -7.2981 2.00000
38 -7.2960 2.00000
39 -7.1386 2.00000
40 -7.1300 2.00000
41 -7.0530 2.00000
42 -7.0454 2.00000
43 -6.8977 2.00000
44 -6.8882 2.00000
45 -0.0628 2.00000
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49 0.5459 2.00000
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51 0.5948 2.00000
52 0.6028 2.00000
53 0.9187 2.00000
54 0.9251 2.00000
55 1.1381 2.00000
56 1.1472 2.00000
57 1.1842 2.00000
58 1.1920 2.00000
59 1.2601 2.00000
60 1.2670 2.00000
61 1.4510 2.00000
62 1.4574 2.00000
63 1.4962 2.00000
64 1.5030 2.00000
65 1.8408 2.00000
66 1.8487 2.00000
67 2.1792 2.00000
68 2.1826 2.00000
69 2.6127 2.00000
70 2.6153 2.00000
71 2.6945 2.00000
72 2.7060 2.00000
73 2.7876 2.00000
74 2.7957 2.00000
75 2.9736 2.00000
76 2.9808 2.00000
77 3.0676 2.00000
78 3.0762 2.00000
79 3.4165 2.00000
80 3.4246 2.00000
81 5.4717 0.00000
82 5.4760 0.00000
83 6.1019 0.00000
84 6.1042 0.00000
85 6.1746 0.00000
86 6.1897 0.00000
87 6.3430 0.00000
88 6.3544 0.00000
89 6.4221 0.00000
90 6.4331 0.00000
91 6.5801 0.00000
92 6.5918 0.00000
93 7.7178 0.00000
94 7.7214 0.00000
95 7.9834 0.00000
96 7.9915 0.00000
97 8.2284 0.00000
98 8.2412 0.00000
99 8.5161 0.00000
100 8.5275 0.00000
101 8.7504 0.00000
102 8.7539 0.00000
103 8.8499 0.00000
104 8.8539 0.00000
105 9.0677 0.00000
106 9.0789 0.00000
107 9.3296 0.00000
108 9.3449 0.00000
109 9.4510 0.00000
110 9.4666 0.00000
111 9.5570 0.00000
112 9.5708 0.00000
113 9.8599 0.00000
114 9.8700 0.00000
115 10.0517 0.00000
116 10.0622 0.00000
117 10.2140 0.00000
118 10.2277 0.00000
119 10.3927 0.00000
120 10.4001 0.00000
121 11.1508 0.00000
122 11.1697 0.00000
123 11.4395 0.00000
124 11.4586 0.00000
125 11.7457 0.00000
126 11.7507 0.00000
127 11.8958 0.00000
128 11.9104 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3175 2.00000
2 -45.3175 2.00000
3 -45.3107 2.00000
4 -45.3104 2.00000
5 -23.3685 2.00000
6 -23.3682 2.00000
7 -23.3656 2.00000
8 -23.3654 2.00000
9 -23.3624 2.00000
10 -23.3609 2.00000
11 -23.3556 2.00000
12 -23.3556 2.00000
13 -23.3473 2.00000
14 -23.3471 2.00000
15 -23.3421 2.00000
16 -23.3406 2.00000
17 -22.8369 2.00000
18 -22.8285 2.00000
19 -22.8047 2.00000
20 -22.7921 2.00000
21 -8.8686 2.00000
22 -8.8654 2.00000
23 -8.6787 2.00000
24 -8.6753 2.00000
25 -8.4215 2.00000
26 -8.4187 2.00000
27 -8.2465 2.00000
28 -8.2401 2.00000
29 -8.0638 2.00000
30 -8.0636 2.00000
31 -8.0311 2.00000
32 -8.0280 2.00000
33 -7.5788 2.00000
34 -7.5674 2.00000
35 -7.4631 2.00000
36 -7.4615 2.00000
37 -7.2622 2.00000
38 -7.2588 2.00000
39 -7.1434 2.00000
40 -7.1395 2.00000
41 -6.9186 2.00000
42 -6.9143 2.00000
43 -6.9070 2.00000
44 -6.9042 2.00000
45 -0.1460 2.00000
46 -0.1396 2.00000
47 -0.0014 2.00000
48 0.0034 2.00000
49 0.3794 2.00000
50 0.3836 2.00000
51 0.5408 2.00000
52 0.5422 2.00000
53 0.9830 2.00000
54 0.9870 2.00000
55 1.0134 2.00000
56 1.0180 2.00000
57 1.2882 2.00000
58 1.2895 2.00000
59 1.4083 2.00000
60 1.4131 2.00000
61 1.6572 2.00000
62 1.6613 2.00000
63 1.8130 2.00000
64 1.8185 2.00000
65 1.9299 2.00000
66 1.9405 2.00000
67 2.2166 2.00000
68 2.2194 2.00000
69 2.3095 2.00000
70 2.3172 2.00000
71 2.5092 2.00000
72 2.5140 2.00000
73 2.8234 2.00000
74 2.8307 2.00000
75 2.8530 2.00000
76 2.8558 2.00000
77 2.9695 2.00000
78 2.9764 2.00000
79 3.4506 2.00000
80 3.4572 2.00000
81 5.3294 0.00000
82 5.3337 0.00000
83 6.1120 0.00000
84 6.1133 0.00000
85 6.1279 0.00000
86 6.1487 0.00000
87 6.2659 0.00000
88 6.2755 0.00000
89 6.6721 0.00000
90 6.6850 0.00000
91 6.7525 0.00000
92 6.7702 0.00000
93 7.5963 0.00000
94 7.5993 0.00000
95 7.7876 0.00000
96 7.7941 0.00000
97 8.4432 0.00000
98 8.4508 0.00000
99 8.5873 0.00000
100 8.5949 0.00000
101 8.8005 0.00000
102 8.8100 0.00000
103 9.0076 0.00000
104 9.0125 0.00000
105 9.1752 0.00000
106 9.1820 0.00000
107 9.3029 0.00000
108 9.3145 0.00000
109 9.3360 0.00000
110 9.3461 0.00000
111 9.7927 0.00000
112 9.8116 0.00000
113 10.0178 0.00000
114 10.0270 0.00000
115 10.1398 0.00000
116 10.1446 0.00000
117 10.3727 0.00000
118 10.3763 0.00000
119 10.4658 0.00000
120 10.4735 0.00000
121 11.3806 0.00000
122 11.4039 0.00000
123 11.4529 0.00000
124 11.4743 0.00000
125 11.4854 0.00000
126 11.5060 0.00000
127 11.7605 0.00000
128 11.7743 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
39.533 45.400 -0.001 -0.002 0.002 -0.001 -0.002 0.002
45.400 52.142 -0.001 -0.002 0.002 -0.002 -0.002 0.002
-0.001 -0.001 8.263 -0.000 0.000 11.201 -0.001 0.000
-0.002 -0.002 -0.000 8.267 0.004 -0.001 11.206 0.005
0.002 0.002 0.000 0.004 8.267 0.000 0.005 11.206
-0.001 -0.002 11.201 -0.001 0.000 15.203 -0.001 0.000
-0.002 -0.002 -0.001 11.206 0.005 -0.001 15.209 0.007
0.002 0.002 0.000 0.005 11.206 0.000 0.007 15.210
total augmentation occupancy for first ion, spin component: 1
9.174 -4.939 -0.098 -0.243 0.135 0.051 0.099 -0.051
-4.939 3.039 0.084 0.210 -0.120 -0.042 -0.079 0.042
-0.098 0.084 3.785 -0.011 -0.021 -1.051 0.014 0.008
-0.243 0.210 -0.011 4.348 0.573 0.014 -1.358 -0.312
0.135 -0.120 -0.021 0.573 4.363 0.008 -0.312 -1.367
0.051 -0.042 -1.051 0.014 0.008 0.314 -0.006 -0.004
0.099 -0.079 0.014 -1.358 -0.312 -0.006 0.452 0.142
-0.051 0.042 0.008 -0.312 -1.367 -0.004 0.142 0.457
------------------------ 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 -3050.88498 -2956.55791 -3032.36082 2.32877 -2.46043 4.42253
Hartree 686.91153 737.07622 692.43897 1.02027 -1.13572 1.88395
E(xc) -591.87613 -591.70413 -591.82406 0.00680 -0.00661 0.01239
Local -510.93700 -655.78015 -534.63531 -3.32959 3.59104 -6.34408
n-local 708.36804 709.72788 709.52787 0.01618 -0.01939 0.04087
augment -226.20143 -226.23630 -226.49107 -0.00059 -0.00017 0.00427
Kinetic 2417.36956 2416.41921 2415.81264 0.01889 -0.00748 0.08163
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9872728 -1.7920476 -2.2686604 0.0607275 -0.0387474 0.1015508
in kB -6.2684593 -5.6526601 -7.1560408 0.1915529 -0.1222212 0.3203220
external PRESSURE = -6.3590534 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
-----------------------------------------------------------------------------------------------
0.127E+02 -.142E+02 -.185E+02 -.129E+02 0.142E+02 0.185E+02 0.204E+00 0.730E-01 -.613E-01 0.155E-03 -.178E-03 -.149E-03
-.124E+02 0.116E+02 -.188E+02 0.127E+02 -.118E+02 0.189E+02 -.253E+00 0.270E+00 -.111E+00 -.140E-03 0.274E-03 -.173E-03
-.123E+02 -.121E+02 0.188E+02 0.126E+02 0.123E+02 -.189E+02 -.257E+00 -.287E+00 0.111E+00 -.140E-03 -.263E-03 0.154E-03
0.123E+02 0.133E+02 0.188E+02 -.126E+02 -.135E+02 -.189E+02 0.254E+00 0.237E+00 0.110E+00 0.143E-03 0.236E-03 0.152E-03
-.123E+02 0.120E+02 0.188E+02 0.125E+02 -.122E+02 -.189E+02 -.247E+00 0.236E+00 0.105E+00 -.153E-03 0.269E-03 0.153E-03
0.123E+02 -.138E+02 0.188E+02 -.126E+02 0.140E+02 -.189E+02 0.254E+00 -.224E+00 0.110E+00 0.139E-03 -.233E-03 0.164E-03
0.123E+02 0.139E+02 -.188E+02 -.126E+02 -.141E+02 0.189E+02 0.252E+00 0.231E+00 -.109E+00 0.140E-03 0.222E-03 -.151E-03
-.124E+02 -.119E+02 -.188E+02 0.126E+02 0.122E+02 0.189E+02 -.251E+00 -.262E+00 -.107E+00 -.144E-03 -.264E-03 -.157E-03
-.119E+02 0.780E+00 -.294E+02 0.120E+02 -.807E+00 0.297E+02 -.910E-01 -.170E-01 -.290E+00 0.469E-04 -.640E-05 -.140E-03
0.131E+02 0.159E+00 -.295E+02 -.132E+02 -.175E+00 0.297E+02 0.323E-01 -.322E-02 -.271E+00 -.664E-04 -.248E-04 -.125E-03
0.121E+02 0.158E+00 0.294E+02 -.122E+02 -.172E+00 -.297E+02 0.722E-01 -.623E-02 0.275E+00 -.548E-04 -.111E-04 0.122E-03
-.133E+02 0.748E+00 0.296E+02 0.133E+02 -.775E+00 -.299E+02 -.110E-01 -.180E-01 0.280E+00 0.706E-04 0.565E-05 0.144E-03
-.865E-01 0.157E+01 -.942E-01 0.816E-01 -.152E+01 0.938E-01 0.174E-02 -.122E-01 0.146E-02 0.650E-05 -.246E-04 -.456E-05
0.103E+00 0.156E+01 0.769E-01 -.968E-01 -.151E+01 -.778E-01 -.211E-02 -.127E-01 -.920E-03 -.781E-05 -.258E-04 0.778E-05
0.810E+00 -.387E+01 0.104E+01 -.797E+00 0.380E+01 -.104E+01 -.241E-01 0.351E-01 -.220E-01 -.223E-04 0.395E-04 -.460E-04
-.105E+01 -.381E+01 -.763E+00 0.104E+01 0.375E+01 0.763E+00 0.273E-01 0.341E-01 0.183E-01 0.261E-04 0.427E-04 0.374E-04
0.325E+02 0.176E+01 0.117E+02 -.321E+02 -.172E+01 -.117E+02 -.395E+00 -.496E-01 -.544E-01 -.678E-04 -.181E-04 -.140E-03
-.304E+02 0.534E+00 0.117E+02 0.300E+02 -.515E+00 -.117E+02 0.345E+00 -.274E-01 -.440E-01 0.460E-04 0.611E-05 -.169E-03
-.333E+02 0.856E+00 -.117E+02 0.328E+02 -.842E+00 0.116E+02 0.446E+00 -.517E-01 0.424E-01 0.582E-04 0.781E-05 0.174E-03
0.311E+02 0.586E+00 -.125E+02 -.307E+02 -.576E+00 0.124E+02 -.379E+00 -.475E-02 0.778E-01 -.370E-04 -.119E-04 0.142E-03
-----------------------------------------------------------------------------------------------
0.212E-01 -.140E+00 -.619E-01 -.462E-13 0.636E-13 -.355E-14 -.214E-01 0.140E+00 0.619E-01 -.193E-05 0.429E-04 -.426E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.30919 5.56779 -0.002285 0.138400 -0.000080
2.07020 4.67217 2.03869 -0.015259 0.047939 -0.014855
5.65357 0.34851 1.49040 -0.021640 -0.056465 0.015589
5.09654 9.69285 5.01949 0.019479 0.028712 0.015333
5.65357 4.67217 1.49040 -0.017871 0.032052 0.011778
5.09654 5.36919 5.01949 0.018156 -0.019379 0.015563
1.51317 9.69285 5.56779 0.018300 0.024045 -0.014912
2.07020 0.34851 2.03869 -0.019423 -0.041002 -0.014107
7.11856 2.51034 3.98833 -0.010927 -0.044050 -0.030177
3.63155 7.53102 0.45924 -0.024960 -0.018892 -0.023980
0.04818 7.53102 3.06986 0.005221 -0.020602 0.030000
3.53519 2.51034 6.59895 0.031765 -0.045959 0.026431
0.00000 0.00000 3.52909 -0.003226 0.039185 0.001082
3.58337 0.00000 0.00000 0.003745 0.040284 -0.001793
0.00000 5.02068 3.52909 -0.011106 -0.027866 -0.019167
3.58337 5.02068 0.00000 0.008858 -0.027608 0.019030
0.35256 2.51034 0.08055 0.017541 -0.009483 -0.014603
3.23081 7.53102 3.60964 -0.020320 -0.008317 -0.012060
6.81418 7.53102 6.97764 0.010778 -0.037013 -0.007419
3.93593 2.51034 3.44855 0.013172 0.006018 0.018348
-----------------------------------------------------------------------------------
total drift: -0.000152 -0.000495 0.000025
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7749760613 eV
energy without entropy= -127.7749760613 energy(sigma->0) = -127.77497606
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -651.21806279 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.37878150 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.07428518 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.49003865 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.80791731 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86752077 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87549148 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89722818 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88480612 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88453649 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88515845 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88525694 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88477905 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88463878 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88478584 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88488650 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88485677 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -641.65205990 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.71446868 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.61507700 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.00361781 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.28327656 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32634718 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33395932 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33472453 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33523316 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33513012 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33517511 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33515794 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33517496 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33517302 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33518043 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33518793 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33519044 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.35884372 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.93957374 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.69238029 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.02376268 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.31125108 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33926017 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37519198 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35806674 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36110018 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36116460 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36000564 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36012143 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35989800 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35993766 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35982320 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35978083 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35968902 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 = -11.84355076
---------------------------------------------------
free energy TOTEN = -11.84355076 eV
energy without entropy = -11.84355076
----------------------------------------- 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 = -13.43577643
---------------------------------------------------
free energy TOTEN = -13.43577643 eV
energy without entropy = -13.43577643
----------------------------------------- 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 = -13.49214350
---------------------------------------------------
free energy TOTEN = -13.49214350 eV
energy without entropy = -13.49214350
----------------------------------------- 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 = -13.49935998
---------------------------------------------------
free energy TOTEN = -13.49935998 eV
energy without entropy = -13.49935998
----------------------------------------- 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 = -13.50047699
---------------------------------------------------
free energy TOTEN = -13.50047699 eV
energy without entropy = -13.50047699
----------------------------------------- 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 = -13.50064146
---------------------------------------------------
free energy TOTEN = -13.50064146 eV
energy without entropy = -13.50064146
----------------------------------------- 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 = -13.50067146
---------------------------------------------------
free energy TOTEN = -13.50067146 eV
energy without entropy = -13.50067146
----------------------------------------- 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 = -13.50067768
---------------------------------------------------
free energy TOTEN = -13.50067768 eV
energy without entropy = -13.50067768
----------------------------------------- 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 = -13.50067949
---------------------------------------------------
free energy TOTEN = -13.50067949 eV
energy without entropy = -13.50067949
----------------------------------------- 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 = -13.50067992
---------------------------------------------------
free energy TOTEN = -13.50067992 eV
energy without entropy = -13.50067992
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 27.001 0.005 0.037
dielectric tensor component 1 : 10.619 0.002 0.013
--------------------------------------------------------------------------------------------------------
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 = -11.83591185
---------------------------------------------------
free energy TOTEN = -11.83591185 eV
energy without entropy = -11.83591185
----------------------------------------- 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 = -13.13905120
---------------------------------------------------
free energy TOTEN = -13.13905120 eV
energy without entropy = -13.13905120
----------------------------------------- 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 = -13.18612955
---------------------------------------------------
free energy TOTEN = -13.18612955 eV
energy without entropy = -13.18612955
----------------------------------------- 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 = -13.19279708
---------------------------------------------------
free energy TOTEN = -13.19279708 eV
energy without entropy = -13.19279708
----------------------------------------- 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 = -13.19372997
---------------------------------------------------
free energy TOTEN = -13.19372997 eV
energy without entropy = -13.19372997
----------------------------------------- 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 = -13.19389001
---------------------------------------------------
free energy TOTEN = -13.19389001 eV
energy without entropy = -13.19389001
----------------------------------------- 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 = -13.19392209
---------------------------------------------------
free energy TOTEN = -13.19392209 eV
energy without entropy = -13.19392209
----------------------------------------- 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 = -13.19392957
---------------------------------------------------
free energy TOTEN = -13.19392957 eV
energy without entropy = -13.19392957
----------------------------------------- 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 = -13.19393170
---------------------------------------------------
free energy TOTEN = -13.19393170 eV
energy without entropy = -13.19393170
----------------------------------------- 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 = -13.19393232
---------------------------------------------------
free energy TOTEN = -13.19393232 eV
energy without entropy = -13.19393232
----------------------------------------- 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 = -13.19393251
---------------------------------------------------
free energy TOTEN = -13.19393251 eV
energy without entropy = -13.19393251
----------------------------------------- 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 = -13.19393257
---------------------------------------------------
free energy TOTEN = -13.19393257 eV
energy without entropy = -13.19393257
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.19393259
---------------------------------------------------
free energy TOTEN = -13.19393259 eV
energy without entropy = -13.19393259
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.19393260
---------------------------------------------------
free energy TOTEN = -13.19393260 eV
energy without entropy = -13.19393260
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.005 26.388 -0.008
dielectric tensor component 2 : 0.002 10.401 -0.003
--------------------------------------------------------------------------------------------------------
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 = -11.47337873
---------------------------------------------------
free energy TOTEN = -11.47337873 eV
energy without entropy = -11.47337873
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.02989180
---------------------------------------------------
free energy TOTEN = -13.02989180 eV
energy without entropy = -13.02989180
----------------------------------------- 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 = -13.08303997
---------------------------------------------------
free energy TOTEN = -13.08303997 eV
energy without entropy = -13.08303997
----------------------------------------- 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 = -13.08972765
---------------------------------------------------
free energy TOTEN = -13.08972765 eV
energy without entropy = -13.08972765
----------------------------------------- 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 = -13.09075414
---------------------------------------------------
free energy TOTEN = -13.09075414 eV
energy without entropy = -13.09075414
----------------------------------------- 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 = -13.09090878
---------------------------------------------------
free energy TOTEN = -13.09090878 eV
energy without entropy = -13.09090878
----------------------------------------- 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 = -13.09093712
---------------------------------------------------
free energy TOTEN = -13.09093712 eV
energy without entropy = -13.09093712
----------------------------------------- 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 = -13.09094390
---------------------------------------------------
free energy TOTEN = -13.09094390 eV
energy without entropy = -13.09094390
----------------------------------------- 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 = -13.09094565
---------------------------------------------------
free energy TOTEN = -13.09094565 eV
energy without entropy = -13.09094565
----------------------------------------- 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 = -13.09094611
---------------------------------------------------
free energy TOTEN = -13.09094611 eV
energy without entropy = -13.09094611
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.037 -0.008 26.182
dielectric tensor component 3 : 0.013 -0.003 10.327
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.619305 0.001826 0.013152
0.001829 10.400753 -0.002996
0.013148 -0.002993 10.327359
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.84355076
---------------------------------------------------
free energy TOTEN = -11.84355076 eV
energy without entropy = -11.84355076
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60296E+00 rms(broyden)= 0.60265E+00
rms(prec ) = 0.79013E+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 = -13.43577643
---------------------------------------------------
free energy TOTEN = -13.43577643 eV
energy without entropy = -13.43577643
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30146E+00 rms(broyden)= 0.30143E+00
rms(prec ) = 0.37817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7798
1.7798
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34582717
-V(xc)+E(xc) XCENC = 0.24862546
PAW double counting = 1.41325750 -1.41377075
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.47580532
---------------------------------------------------
free energy TOTEN = -12.57352027 eV
energy without entropy = -12.57352027
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10342E+00 rms(broyden)= 0.10336E+00
rms(prec ) = 0.12184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
1.5947 2.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07767491
-V(xc)+E(xc) XCENC = 0.91965071
PAW double counting = 4.64312720 -4.64084969
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.07364463
---------------------------------------------------
free energy TOTEN = -12.22939132 eV
energy without entropy = -12.22939132
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22920E-01 rms(broyden)= 0.22875E-01
rms(prec ) = 0.27534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
0.9965 1.7245 2.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23685712
-V(xc)+E(xc) XCENC = 1.28877767
PAW double counting = 5.73498777 -5.72929563
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17981988
---------------------------------------------------
free energy TOTEN = -12.12220718 eV
energy without entropy = -12.12220718
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13125E-01 rms(broyden)= 0.13078E-01
rms(prec ) = 0.14985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
2.6726 0.9835 1.8261 1.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27204930
-V(xc)+E(xc) XCENC = 1.33959056
PAW double counting = 5.58701587 -5.58133457
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18112017
---------------------------------------------------
free energy TOTEN = -12.10789762 eV
energy without entropy = -12.10789762
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60293E-02 rms(broyden)= 0.60037E-02
rms(prec ) = 0.64055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
2.7033 2.4126 1.4935 1.1941 0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30002792
-V(xc)+E(xc) XCENC = 1.39525479
PAW double counting = 5.47988845 -5.47408441
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19346224
---------------------------------------------------
free energy TOTEN = -12.09243134 eV
energy without entropy = -12.09243134
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16308E-02 rms(broyden)= 0.16077E-02
rms(prec ) = 0.18408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
2.9142 2.4470 1.5359 1.5359 1.0014 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30410967
-V(xc)+E(xc) XCENC = 1.40386933
PAW double counting = 5.36651885 -5.36082549
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19547633
---------------------------------------------------
free energy TOTEN = -12.09002331 eV
energy without entropy = -12.09002331
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57729E-03 rms(broyden)= 0.56425E-03
rms(prec ) = 0.66755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
3.0909 2.4967 1.7364 1.4476 1.0780 0.8386 0.7221
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30619367
-V(xc)+E(xc) XCENC = 1.40751536
PAW double counting = 5.34154733 -5.33589254
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19614575
---------------------------------------------------
free energy TOTEN = -12.08916926 eV
energy without entropy = -12.08916926
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41293E-03 rms(broyden)= 0.40938E-03
rms(prec ) = 0.43248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
3.0887 2.4835 2.1917 1.4319 1.4319 1.0153 1.0153 0.6819
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30690228
-V(xc)+E(xc) XCENC = 1.40872731
PAW double counting = 5.33780350 -5.33215634
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19623020
---------------------------------------------------
free energy TOTEN = -12.08875801 eV
energy without entropy = -12.08875801
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14753E-03 rms(broyden)= 0.14557E-03
rms(prec ) = 0.17481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6666
3.2870 2.6710 2.3951 1.5899 1.4821 1.1032 0.9932 0.8307 0.6468
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30683415
-V(xc)+E(xc) XCENC = 1.40869376
PAW double counting = 5.34425978 -5.33861472
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19629261
---------------------------------------------------
free energy TOTEN = -12.08878793 eV
energy without entropy = -12.08878793
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46057E-04 rms(broyden)= 0.44957E-04
rms(prec ) = 0.47544E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6335
3.2361 2.6449 2.5386 1.6988 1.3910 1.3910 1.0091 0.9128 0.8605 0.6527
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30675153
-V(xc)+E(xc) XCENC = 1.40872214
PAW double counting = 5.34594490 -5.34030061
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19640059
---------------------------------------------------
free energy TOTEN = -12.08878569 eV
energy without entropy = -12.08878569
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24494E-04 rms(broyden)= 0.24101E-04
rms(prec ) = 0.27612E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
3.4538 2.7941 2.3147 2.0447 1.6099 1.4014 1.1509 0.9504 0.9504 0.7467
0.6331
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30671853
-V(xc)+E(xc) XCENC = 1.40867867
PAW double counting = 5.34700133 -5.34135648
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19640185
---------------------------------------------------
free energy TOTEN = -12.08879687 eV
energy without entropy = -12.08879687
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11450E-04 rms(broyden)= 0.11308E-04
rms(prec ) = 0.11933E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
3.6237 2.8596 2.5656 2.1704 1.6211 1.4532 1.1543 1.0264 1.0264 0.8899
0.6924 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30671714
-V(xc)+E(xc) XCENC = 1.40868437
PAW double counting = 5.34690965 -5.34126528
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19640879
---------------------------------------------------
free energy TOTEN = -12.08879719 eV
energy without entropy = -12.08879719
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48405E-05 rms(broyden)= 0.47734E-05
rms(prec ) = 0.53338E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
3.6062 2.9805 2.6152 2.2671 1.7515 1.4850 1.3568 1.1313 0.9551 0.9551
0.7887 0.6631 0.5996
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30671265
-V(xc)+E(xc) XCENC = 1.40867865
PAW double counting = 5.34718178 -5.34153732
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19640657
---------------------------------------------------
free energy TOTEN = -12.08879611 eV
energy without entropy = -12.08879611
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22665E-05 rms(broyden)= 0.22232E-05
rms(prec ) = 0.24243E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
3.6521 2.9552 2.6140 2.2798 1.7525 1.5275 1.4355 1.1606 0.9705 0.9705
0.8009 0.6844 0.6367 0.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30671166
-V(xc)+E(xc) XCENC = 1.40867453
PAW double counting = 5.34716411 -5.34151977
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19640417
---------------------------------------------------
free energy TOTEN = -12.08879696 eV
energy without entropy = -12.08879696
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17216E-05 rms(broyden)= 0.17014E-05
rms(prec ) = 0.18721E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
3.7182 2.9596 2.6138 2.2889 1.7394 1.6284 1.4491 1.1904 0.9926 0.9506
0.7549 0.7549 0.7724 0.6360 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30671188
-V(xc)+E(xc) XCENC = 1.40867534
PAW double counting = 5.34716661 -5.34152232
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19640457
---------------------------------------------------
free energy TOTEN = -12.08879683 eV
energy without entropy = -12.08879683
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13617E-05 rms(broyden)= 0.13467E-05
rms(prec ) = 0.14366E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
3.8419 2.9876 2.5928 2.2907 1.8257 1.6537 1.4231 1.1987 0.9460 0.9460
0.9606 0.9606 0.7523 0.6422 0.5600 0.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30671179
-V(xc)+E(xc) XCENC = 1.40867562
PAW double counting = 5.34716937 -5.34152511
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19640547
---------------------------------------------------
free energy TOTEN = -12.08879739 eV
energy without entropy = -12.08879739
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.86329E-06 rms(broyden)= 0.85944E-06
rms(prec ) = 0.92076E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
3.7660 2.9875 2.6047 2.2906 1.8425 1.5340 1.3879 1.1659 1.1659 1.1780
0.9729 0.9729 0.8422 0.6997 0.6332 0.5453 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30671171
-V(xc)+E(xc) XCENC = 1.40867583
PAW double counting = 5.34717495 -5.34153071
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19640769
---------------------------------------------------
free energy TOTEN = -12.08879933 eV
energy without entropy = -12.08879933
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.218 0.004 0.037
dielectric tensor component 1 : 9.984 0.002 0.013
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.03280 0.12740 -0.01554 ( 0.00013 -0.00719 -0.00069)
0.12741 -0.02429 0.16717 ( -0.00719 0.00072 -0.00849)
-0.01554 0.16717 -0.02675 ( -0.00069 -0.00849 -0.00014)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00103 0.00402 -0.00049
0.00402 -0.00077 0.00527
-0.00049 0.00527 -0.00084
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.30919 5.56779 -4.42848 0.03175 -2.18286 ( 0.82163 6.00000)
2.07020 4.67217 2.03869 -4.39318 0.04925 2.11620 ( 0.82157 6.00000)
5.65357 0.34851 1.49040 -4.40438 -0.04915 -2.13713 ( 0.82156 6.00000)
5.09654 9.69285 5.01949 -4.39807 -0.04931 2.12916 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -4.39985 0.04949 -2.13215 ( 0.82156 6.00000)
5.09654 5.36919 5.01949 -4.40546 0.04660 2.13125 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -4.39085 -0.04938 -2.12161 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 -4.39950 -0.04899 2.12940 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -1.96878 -0.02489 -0.20998 ( 0.82235 6.00000)
3.63155 7.53102 0.45924 -1.96669 -0.00088 0.20117 ( 0.82225 6.00000)
0.04818 7.53102 3.06986 -1.96683 0.00309 -0.20772 ( 0.82226 6.00000)
3.53519 2.51034 6.59895 -1.96682 0.02697 0.19713 ( 0.82233 6.00000)
0.00000 0.00000 3.52909 8.03066 -0.02053 0.66831 ( -0.29199 12.00000)
3.58337 0.00000 0.00000 8.02872 -0.05536 -0.66105 ( -0.29200 12.00000)
0.00000 5.02068 3.52909 8.05102 -0.01222 0.70673 ( -0.29189 12.00000)
3.58337 5.02068 0.00000 8.06326 0.09365 -0.63477 ( -0.29188 12.00000)
0.35256 2.51034 0.08055 2.68952 0.01045 -0.21286 ( 1.67378 10.00000)
3.23081 7.53102 3.60964 2.69241 -0.00475 0.21533 ( 1.67338 10.00000)
6.81418 7.53102 6.97764 2.68579 0.00685 -0.19467 ( 1.67269 10.00000)
3.93593 2.51034 3.44855 2.69688 -0.00253 0.20030 ( 1.67357 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.15062 0.00010 0.00018
--------------------------------------------------------------------------------------------------------
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 = -11.83591185
---------------------------------------------------
free energy TOTEN = -11.83591185 eV
energy without entropy = -11.83591185
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60225E+00 rms(broyden)= 0.60170E+00
rms(prec ) = 0.79380E+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 = -13.13905120
---------------------------------------------------
free energy TOTEN = -13.13905120 eV
energy without entropy = -13.13905120
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30176E+00 rms(broyden)= 0.30167E+00
rms(prec ) = 0.37826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7629
1.7629
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35049124
-V(xc)+E(xc) XCENC = 0.24843117
PAW double counting = 1.39553041 -1.39612151
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13688521
---------------------------------------------------
free energy TOTEN = -12.23953637 eV
energy without entropy = -12.23953637
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10493E+00 rms(broyden)= 0.10483E+00
rms(prec ) = 0.12343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8922
1.5301 2.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06673941
-V(xc)+E(xc) XCENC = 0.90159802
PAW double counting = 4.65141068 -4.64924523
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.73933077
---------------------------------------------------
free energy TOTEN = -11.90230670 eV
energy without entropy = -11.90230670
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28298E-01 rms(broyden)= 0.28225E-01
rms(prec ) = 0.33356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6557
1.1067 1.7302 2.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22143632
-V(xc)+E(xc) XCENC = 1.23864754
PAW double counting = 5.73442835 -5.72925119
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82490261
---------------------------------------------------
free energy TOTEN = -11.80251422 eV
energy without entropy = -11.80251422
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14330E-01 rms(broyden)= 0.14271E-01
rms(prec ) = 0.16151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
2.6261 1.0653 1.3653 1.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26988991
-V(xc)+E(xc) XCENC = 1.32393554
PAW double counting = 5.62158026 -5.61608363
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83937628
---------------------------------------------------
free energy TOTEN = -11.77983402 eV
energy without entropy = -11.77983402
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61384E-02 rms(broyden)= 0.61064E-02
rms(prec ) = 0.64724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7355
2.7069 2.4291 1.5093 1.1474 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29801964
-V(xc)+E(xc) XCENC = 1.38236093
PAW double counting = 5.46260437 -5.45694507
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85261105
---------------------------------------------------
free energy TOTEN = -11.76261046 eV
energy without entropy = -11.76261046
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14826E-02 rms(broyden)= 0.14478E-02
rms(prec ) = 0.16532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
2.9965 2.3778 1.6452 1.4693 1.0567 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30390819
-V(xc)+E(xc) XCENC = 1.39230072
PAW double counting = 5.33354874 -5.32799023
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85440388
---------------------------------------------------
free energy TOTEN = -11.76045285 eV
energy without entropy = -11.76045285
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53595E-03 rms(broyden)= 0.52020E-03
rms(prec ) = 0.58421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
3.1084 2.4614 1.7843 1.3567 1.1570 0.8251 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30630761
-V(xc)+E(xc) XCENC = 1.39692235
PAW double counting = 5.31729377 -5.31174993
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85519695
---------------------------------------------------
free energy TOTEN = -11.75903837 eV
energy without entropy = -11.75903837
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48125E-03 rms(broyden)= 0.47816E-03
rms(prec ) = 0.50279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
3.1114 2.3910 2.3910 1.4486 1.4486 1.0438 1.0311 0.7140
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30666244
-V(xc)+E(xc) XCENC = 1.39733908
PAW double counting = 5.31186171 -5.30632787
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85516397
---------------------------------------------------
free energy TOTEN = -11.75895349 eV
energy without entropy = -11.75895349
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13759E-03 rms(broyden)= 0.13614E-03
rms(prec ) = 0.15139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
3.3284 2.6477 2.4551 1.6373 1.4211 1.1254 1.0308 0.8814 0.6844
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30647984
-V(xc)+E(xc) XCENC = 1.39729122
PAW double counting = 5.32170225 -5.31616587
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85532605
---------------------------------------------------
free energy TOTEN = -11.75897829 eV
energy without entropy = -11.75897829
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53522E-04 rms(broyden)= 0.52883E-04
rms(prec ) = 0.55087E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
3.1969 2.6185 2.6185 1.6659 1.3588 1.3588 1.0276 0.9280 0.8639 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30642145
-V(xc)+E(xc) XCENC = 1.39729289
PAW double counting = 5.32170182 -5.31616756
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85538848
---------------------------------------------------
free energy TOTEN = -11.75898279 eV
energy without entropy = -11.75898279
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31360E-04 rms(broyden)= 0.31144E-04
rms(prec ) = 0.33425E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
3.3489 2.7597 2.5066 1.7943 1.5575 1.3667 1.1388 0.9528 0.9528 0.7381
0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638060
-V(xc)+E(xc) XCENC = 1.39722771
PAW double counting = 5.32303316 -5.31749813
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85539111
---------------------------------------------------
free energy TOTEN = -11.75900897 eV
energy without entropy = -11.75900897
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.83646E-05 rms(broyden)= 0.82106E-05
rms(prec ) = 0.88438E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6193
3.5716 2.7798 2.5312 2.1989 1.6215 1.3300 1.1815 1.0172 1.0172 0.8998
0.7093 0.5738
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638265
-V(xc)+E(xc) XCENC = 1.39723616
PAW double counting = 5.32293902 -5.31740432
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85538385
---------------------------------------------------
free energy TOTEN = -11.75899564 eV
energy without entropy = -11.75899564
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.89191E-05 rms(broyden)= 0.88830E-05
rms(prec ) = 0.93929E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6171
3.4456 2.9994 2.6174 2.3468 1.7249 1.4519 1.3247 1.1289 0.9803 0.9803
0.8175 0.6825 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638522
-V(xc)+E(xc) XCENC = 1.39724079
PAW double counting = 5.32305894 -5.31752445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85539239
---------------------------------------------------
free energy TOTEN = -11.75900235 eV
energy without entropy = -11.75900235
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30945E-05 rms(broyden)= 0.30220E-05
rms(prec ) = 0.32042E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
3.5666 3.0004 2.5933 2.4037 1.7498 1.4779 1.3374 1.1254 1.0010 1.0010
0.8438 0.6925 0.5515 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638210
-V(xc)+E(xc) XCENC = 1.39723136
PAW double counting = 5.32302855 -5.31749423
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537852
---------------------------------------------------
free energy TOTEN = -11.75899493 eV
energy without entropy = -11.75899493
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36179E-05 rms(broyden)= 0.36149E-05
rms(prec ) = 0.38625E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
3.5905 3.0116 2.6120 2.4032 1.7594 1.5229 1.3561 1.1533 0.9922 0.9922
0.8328 0.6776 0.6012 0.6012 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638251
-V(xc)+E(xc) XCENC = 1.39723258
PAW double counting = 5.32302237 -5.31748811
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85538828
---------------------------------------------------
free energy TOTEN = -11.75900394 eV
energy without entropy = -11.75900394
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20358E-05 rms(broyden)= 0.20255E-05
rms(prec ) = 0.21696E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
3.7243 3.0331 2.6275 2.4013 1.8285 1.6093 1.3725 1.1909 0.9998 0.9998
0.8356 0.7918 0.7918 0.6770 0.5066 0.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638262
-V(xc)+E(xc) XCENC = 1.39723302
PAW double counting = 5.32301617 -5.31748192
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85538338
---------------------------------------------------
free energy TOTEN = -11.75899874 eV
energy without entropy = -11.75899874
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22546E-05 rms(broyden)= 0.22493E-05
rms(prec ) = 0.23379E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
3.7627 3.0385 2.6353 2.4046 1.9108 1.5996 1.3479 1.2012 1.0078 1.0078
0.8736 0.6917 0.7317 0.7317 0.5062 0.4744 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638288
-V(xc)+E(xc) XCENC = 1.39723377
PAW double counting = 5.32301541 -5.31748121
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537711
---------------------------------------------------
free energy TOTEN = -11.75899202 eV
energy without entropy = -11.75899202
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12845E-05 rms(broyden)= 0.12798E-05
rms(prec ) = 0.13615E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
3.7907 3.0625 2.6609 2.4132 1.9391 1.5944 1.3727 1.1654 1.0129 1.0129
0.8418 0.7752 0.7752 0.6725 0.4685 0.4441 0.4441 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638300
-V(xc)+E(xc) XCENC = 1.39723393
PAW double counting = 5.32301163 -5.31747743
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537591
---------------------------------------------------
free energy TOTEN = -11.75899078 eV
energy without entropy = -11.75899078
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18790E-05 rms(broyden)= 0.18744E-05
rms(prec ) = 0.19537E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
3.7932 3.0664 2.6628 2.4127 1.9264 1.5838 1.3631 1.1559 1.0124 1.0124
0.8447 0.7811 0.7811 0.6771 0.4864 0.4332 0.4332 0.2839 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638309
-V(xc)+E(xc) XCENC = 1.39723394
PAW double counting = 5.32301020 -5.31747600
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537578
---------------------------------------------------
free energy TOTEN = -11.75899072 eV
energy without entropy = -11.75899072
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12666E-05 rms(broyden)= 0.12522E-05
rms(prec ) = 0.13212E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
3.7865 3.0659 2.6623 2.4116 1.9290 1.5852 1.3628 1.1580 1.0131 1.0131
0.8474 0.7738 0.7738 0.6781 0.4893 0.4362 0.4362 0.0272 0.2941 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638311
-V(xc)+E(xc) XCENC = 1.39723395
PAW double counting = 5.32300964 -5.31747544
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537476
---------------------------------------------------
free energy TOTEN = -11.75898971 eV
energy without entropy = -11.75898971
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17962E-05 rms(broyden)= 0.17948E-05
rms(prec ) = 0.18535E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
3.8118 3.0603 2.6548 2.4102 1.9352 1.5957 1.3439 1.1885 1.0140 1.0140
0.8507 0.8317 0.8317 0.6808 0.5023 0.4062 0.4062 0.0015 0.1380 0.1380
0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638311
-V(xc)+E(xc) XCENC = 1.39723394
PAW double counting = 5.32300974 -5.31747554
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537199
---------------------------------------------------
free energy TOTEN = -11.75898697 eV
energy without entropy = -11.75898697
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12843E-05 rms(broyden)= 0.12790E-05
rms(prec ) = 0.13556E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
3.8282 3.0595 2.6476 2.4056 1.9506 1.6043 1.3282 1.2149 1.0168 1.0168
0.8578 0.8479 0.8479 0.6842 0.5127 0.3952 0.3952 0.3188 0.1388 0.1388
0.0013 0.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638313
-V(xc)+E(xc) XCENC = 1.39723408
PAW double counting = 5.32300834 -5.31747415
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537342
---------------------------------------------------
free energy TOTEN = -11.75898828 eV
energy without entropy = -11.75898828
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16769E-05 rms(broyden)= 0.16761E-05
rms(prec ) = 0.17238E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
3.8712 3.0570 2.6325 2.4235 1.9658 1.6049 1.3347 1.2028 1.0241 1.0241
0.8733 0.8733 0.8478 0.6803 0.5039 0.3837 0.3837 0.2245 0.2245 0.2785
0.0013 0.1128 0.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638314
-V(xc)+E(xc) XCENC = 1.39723414
PAW double counting = 5.32300791 -5.31747372
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85536819
---------------------------------------------------
free energy TOTEN = -11.75898300 eV
energy without entropy = -11.75898300
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12524E-05 rms(broyden)= 0.12504E-05
rms(prec ) = 0.13041E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
3.8708 3.0569 2.6321 2.4233 1.9665 1.6051 1.3349 1.2034 1.0238 1.0238
0.8482 0.8717 0.8717 0.6804 0.5038 0.3834 0.3834 0.2234 0.2234 0.2792
0.0068 0.0013 0.1126 0.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638319
-V(xc)+E(xc) XCENC = 1.39723426
PAW double counting = 5.32300668 -5.31747250
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537265
---------------------------------------------------
free energy TOTEN = -11.75898739 eV
energy without entropy = -11.75898739
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15944E-05 rms(broyden)= 0.15914E-05
rms(prec ) = 0.16404E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
3.8176 3.0531 2.6388 2.4230 1.9977 1.6232 1.3084 1.2638 1.0265 1.0265
0.8702 0.8150 0.8150 0.6872 0.4996 0.3866 0.3866 0.4128 0.4128 0.2546
0.1155 0.1155 0.1313 0.0172 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638319
-V(xc)+E(xc) XCENC = 1.39723427
PAW double counting = 5.32300639 -5.31747220
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85536966
---------------------------------------------------
free energy TOTEN = -11.75898440 eV
energy without entropy = -11.75898440
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12931E-05 rms(broyden)= 0.12915E-05
rms(prec ) = 0.13385E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
3.8202 3.0515 2.6399 2.4268 1.9857 1.6196 1.3036 1.2646 1.0268 1.0268
0.8692 0.8153 0.8153 0.6875 0.5004 0.4044 0.4044 0.4131 0.4131 0.2649
0.1139 0.1139 0.1262 0.0599 0.0013 0.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638313
-V(xc)+E(xc) XCENC = 1.39723419
PAW double counting = 5.32300339 -5.31746921
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537379
---------------------------------------------------
free energy TOTEN = -11.75898854 eV
energy without entropy = -11.75898854
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13875E-05 rms(broyden)= 0.13856E-05
rms(prec ) = 0.14354E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
3.8171 3.0510 2.6416 2.4254 1.9885 1.6213 1.3023 1.2697 1.0268 1.0268
0.8704 0.8130 0.8130 0.6879 0.5007 0.4014 0.4014 0.4126 0.4126 0.2651
0.1139 0.1139 0.1272 0.0251 0.0620 0.0013 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638314
-V(xc)+E(xc) XCENC = 1.39723422
PAW double counting = 5.32300330 -5.31746911
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537401
---------------------------------------------------
free energy TOTEN = -11.75898875 eV
energy without entropy = -11.75898875
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11531E-05 rms(broyden)= 0.11512E-05
rms(prec ) = 0.11958E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9369
3.8152 3.0516 2.6443 2.4231 1.9870 1.6205 1.3076 1.2631 1.0267 1.0267
0.8700 0.8080 0.8080 0.6876 0.4992 0.3976 0.3976 0.4161 0.4161 0.2672
0.1127 0.1127 0.1301 0.0313 0.0470 0.0470 0.0013 0.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638313
-V(xc)+E(xc) XCENC = 1.39723421
PAW double counting = 5.32300296 -5.31746877
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537912
---------------------------------------------------
free energy TOTEN = -11.75899386 eV
energy without entropy = -11.75899386
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13016E-05 rms(broyden)= 0.13005E-05
rms(prec ) = 0.13600E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
3.8174 3.0491 2.6619 2.4407 1.9697 1.6251 1.3146 1.2653 1.0252 1.0252
0.8738 0.7633 0.7633 0.6894 0.5371 0.5371 0.3796 0.3796 0.3477 0.2151
0.0565 0.1279 0.1279 0.1498 0.0776 0.0776 0.0857 0.0162 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638313
-V(xc)+E(xc) XCENC = 1.39723420
PAW double counting = 5.32300343 -5.31746925
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85536751
---------------------------------------------------
free energy TOTEN = -11.75898227 eV
energy without entropy = -11.75898227
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13731E-05 rms(broyden)= 0.13687E-05
rms(prec ) = 0.14234E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8857
3.8107 3.0466 2.6534 2.4370 1.9889 1.6287 1.2929 1.2929 1.0243 1.0243
0.8850 0.7367 0.7367 0.6961 0.5574 0.5574 0.4114 0.4114 0.3429 0.0719
0.0719 0.1305 0.1305 0.1758 0.1758 0.1217 0.0700 0.0700 0.0162 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638313
-V(xc)+E(xc) XCENC = 1.39723421
PAW double counting = 5.32300161 -5.31746742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537861
---------------------------------------------------
free energy TOTEN = -11.75899335 eV
energy without entropy = -11.75899335
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14639E-05 rms(broyden)= 0.14630E-05
rms(prec ) = 0.15279E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
3.8163 3.0474 2.6548 2.4426 1.9739 1.6190 1.2865 1.2865 1.0260 1.0260
0.8854 0.7554 0.7554 0.6975 0.5873 0.5873 0.4128 0.4128 0.3359 0.2069
0.2069 0.1022 0.1022 0.0594 0.1265 0.1265 0.1269 0.0674 0.0674 0.0013
0.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638313
-V(xc)+E(xc) XCENC = 1.39723420
PAW double counting = 5.32300183 -5.31746763
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537136
---------------------------------------------------
free energy TOTEN = -11.75898609 eV
energy without entropy = -11.75898609
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12003E-05 rms(broyden)= 0.11995E-05
rms(prec ) = 0.12631E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
3.8129 3.0471 2.6602 2.4304 1.9710 1.6233 1.2914 1.2914 1.0230 1.0230
0.8808 0.7712 0.7712 0.6915 0.5789 0.5789 0.4235 0.4235 0.3593 0.1222
0.1222 0.1954 0.1954 0.0630 0.1881 0.1212 0.1212 0.1325 0.0668 0.0668
0.0162 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638316
-V(xc)+E(xc) XCENC = 1.39723421
PAW double counting = 5.32300192 -5.31746774
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537819
---------------------------------------------------
free energy TOTEN = -11.75899296 eV
energy without entropy = -11.75899296
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13794E-05 rms(broyden)= 0.13774E-05
rms(prec ) = 0.14365E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8252
3.8224 3.0412 2.6549 2.4303 1.9717 1.6254 1.2955 1.2955 1.0233 1.0233
0.8799 0.7832 0.7832 0.6916 0.5716 0.5716 0.4281 0.4281 0.3589 0.1325
0.1325 0.1929 0.1929 0.0641 0.2137 0.1165 0.1165 0.1200 0.1200 0.0664
0.0664 0.0162 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638317
-V(xc)+E(xc) XCENC = 1.39723423
PAW double counting = 5.32300212 -5.31746794
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537169
---------------------------------------------------
free energy TOTEN = -11.75898644 eV
energy without entropy = -11.75898644
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11893E-05 rms(broyden)= 0.11847E-05
rms(prec ) = 0.12315E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8099
3.8196 3.0400 2.6628 2.4182 1.9511 1.6222 1.2940 1.2940 1.0266 1.0266
0.8756 0.7985 0.7985 0.6898 0.5743 0.5743 0.4261 0.4261 0.3600 0.1974
0.2236 0.2236 0.1081 0.2213 0.2213 0.0644 0.1211 0.1211 0.1271 0.0013
0.0162 0.0667 0.0667 0.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638318
-V(xc)+E(xc) XCENC = 1.39723429
PAW double counting = 5.32300225 -5.31746807
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537932
---------------------------------------------------
free energy TOTEN = -11.75899403 eV
energy without entropy = -11.75899403
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12637E-05 rms(broyden)= 0.12628E-05
rms(prec ) = 0.13229E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8029
3.8369 3.0295 2.6656 2.4068 1.9499 1.6404 1.3051 1.3051 1.0145 1.0145
0.8174 0.8174 0.8610 0.6575 0.6583 0.6583 0.4283 0.4283 0.4078 0.2292
0.2922 0.2453 0.2453 0.2113 0.2113 0.1059 0.0645 0.1218 0.1218 0.1293
0.0013 0.0162 0.0667 0.0667 0.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30638320
-V(xc)+E(xc) XCENC = 1.39723432
PAW double counting = 5.32300269 -5.31746849
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85537501
---------------------------------------------------
free energy TOTEN = -11.75898969 eV
energy without entropy = -11.75898969
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.004 24.558 -0.006
dielectric tensor component 2 : 0.002 9.749 -0.002
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.01422 -0.00133 0.03237 ( -0.00516 0.00019 -0.00367)
-0.00132 -0.08536 0.00882 ( 0.00019 0.00510 -0.00057)
0.03239 0.00881 -0.02932 ( -0.00367 -0.00057 -0.00528)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00045 -0.00004 0.00102
-0.00004 -0.00269 0.00028
0.00102 0.00028 -0.00092
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.30919 5.56779 0.05948 -2.13120 0.01357 ( 0.82163 6.00000)
2.07020 4.67217 2.03869 0.07218 -2.14337 -0.00283 ( 0.82157 6.00000)
5.65357 0.34851 1.49040 -0.07231 -2.14288 -0.00083 ( 0.82156 6.00000)
5.09654 9.69285 5.01949 -0.07461 -2.14331 -0.00203 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 0.06821 -2.14157 0.00369 ( 0.82156 6.00000)
5.09654 5.36919 5.01949 0.07934 -2.15034 0.00101 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -0.07562 -2.14289 0.00047 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 -0.07263 -2.14290 0.00136 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.00277 -6.44005 -0.00864 ( 0.82235 6.00000)
3.63155 7.53102 0.45924 -0.01435 -6.45946 -0.01371 ( 0.82225 6.00000)
0.04818 7.53102 3.06986 0.00414 -6.46363 0.01537 ( 0.82226 6.00000)
3.53519 2.51034 6.59895 0.00482 -6.44170 0.00667 ( 0.82233 6.00000)
0.00000 0.00000 3.52909 -0.05981 8.05725 0.83414 ( -0.29199 12.00000)
3.58337 0.00000 0.00000 -0.06947 8.05329 -0.83194 ( -0.29200 12.00000)
0.00000 5.02068 3.52909 0.03185 8.02961 -0.86755 ( -0.29189 12.00000)
3.58337 5.02068 0.00000 0.10262 8.03040 0.85354 ( -0.29188 12.00000)
0.35256 2.51034 0.08055 0.00510 2.68972 -0.00421 ( 1.67378 10.00000)
3.23081 7.53102 3.60964 -0.00463 2.72049 0.01152 ( 1.67338 10.00000)
6.81418 7.53102 6.97764 0.01740 2.72233 -0.01029 ( 1.67269 10.00000)
3.93593 2.51034 3.44855 -0.00442 2.68928 0.00057 ( 1.67357 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00008 0.04908 -0.00012
--------------------------------------------------------------------------------------------------------
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 = -11.47337873
---------------------------------------------------
free energy TOTEN = -11.47337873 eV
energy without entropy = -11.47337873
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60447E+00 rms(broyden)= 0.60417E+00
rms(prec ) = 0.81357E+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 = -13.02989180
---------------------------------------------------
free energy TOTEN = -13.02989180 eV
energy without entropy = -13.02989180
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29982E+00 rms(broyden)= 0.29979E+00
rms(prec ) = 0.37903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
1.6819
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36420490
-V(xc)+E(xc) XCENC = 0.24878021
PAW double counting = 1.43504090 -1.43615182
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.94223036
---------------------------------------------------
free energy TOTEN = -12.05876596 eV
energy without entropy = -12.05876596
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11104E+00 rms(broyden)= 0.11099E+00
rms(prec ) = 0.13077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7398
1.3760 2.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03880534
-V(xc)+E(xc) XCENC = 0.85141821
PAW double counting = 4.75539030 -4.75375460
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.54441470
---------------------------------------------------
free energy TOTEN = -11.73016613 eV
energy without entropy = -11.73016613
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38882E-01 rms(broyden)= 0.38856E-01
rms(prec ) = 0.45830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
1.2368 1.5875 2.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21593452
-V(xc)+E(xc) XCENC = 1.17279688
PAW double counting = 5.99812249 -5.99366695
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59456241
---------------------------------------------------
free energy TOTEN = -11.63324452 eV
energy without entropy = -11.63324452
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16478E-01 rms(broyden)= 0.16447E-01
rms(prec ) = 0.18372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
1.2054 1.2054 2.4652 2.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28444985
-V(xc)+E(xc) XCENC = 1.30477734
PAW double counting = 5.89606271 -5.89079266
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.62064414
---------------------------------------------------
free energy TOTEN = -11.59504659 eV
energy without entropy = -11.59504659
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62816E-02 rms(broyden)= 0.62615E-02
rms(prec ) = 0.68763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7448
2.5744 2.5744 1.5186 1.0284 1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929712
-V(xc)+E(xc) XCENC = 1.36340617
PAW double counting = 5.58995774 -5.58447686
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63870365
---------------------------------------------------
free energy TOTEN = -11.57911371 eV
energy without entropy = -11.57911371
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14107E-02 rms(broyden)= 0.13906E-02
rms(prec ) = 0.16692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
3.0288 2.2635 1.6609 1.1724 1.1724 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31856931
-V(xc)+E(xc) XCENC = 1.37580002
PAW double counting = 5.44259176 -5.43719568
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63789331
---------------------------------------------------
free energy TOTEN = -11.57526652 eV
energy without entropy = -11.57526652
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59939E-03 rms(broyden)= 0.59004E-03
rms(prec ) = 0.64961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
3.1425 2.3900 1.8414 1.2671 1.2671 0.9503 0.7895
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32162614
-V(xc)+E(xc) XCENC = 1.38125024
PAW double counting = 5.42615201 -5.42075682
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63866318
---------------------------------------------------
free energy TOTEN = -11.57364389 eV
energy without entropy = -11.57364389
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54913E-03 rms(broyden)= 0.54694E-03
rms(prec ) = 0.58162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7283
3.0728 2.5474 2.5474 1.4516 1.4516 1.0436 1.0436 0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32154267
-V(xc)+E(xc) XCENC = 1.38138527
PAW double counting = 5.42191413 -5.41652781
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63891155
---------------------------------------------------
free energy TOTEN = -11.57368264 eV
energy without entropy = -11.57368264
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19430E-03 rms(broyden)= 0.19316E-03
rms(prec ) = 0.20857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6774
3.3124 2.7066 2.4278 1.6435 1.3977 1.0418 1.0418 0.8680 0.6568
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32129339
-V(xc)+E(xc) XCENC = 1.38125825
PAW double counting = 5.43675807 -5.43137031
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63907938
---------------------------------------------------
free energy TOTEN = -11.57372675 eV
energy without entropy = -11.57372675
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46081E-04 rms(broyden)= 0.45155E-04
rms(prec ) = 0.48445E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
3.1932 2.6480 2.5725 1.7028 1.3286 1.3286 1.0230 1.0230 0.8411 0.6558
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32118455
-V(xc)+E(xc) XCENC = 1.38123853
PAW double counting = 5.43474118 -5.42935663
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918946
---------------------------------------------------
free energy TOTEN = -11.57375094 eV
energy without entropy = -11.57375094
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46968E-04 rms(broyden)= 0.46794E-04
rms(prec ) = 0.49101E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6016
3.3616 2.7658 2.4852 1.8697 1.4873 1.3647 1.0401 1.0401 0.9457 0.6862
0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114222
-V(xc)+E(xc) XCENC = 1.38117767
PAW double counting = 5.43592422 -5.43053899
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919410
---------------------------------------------------
free energy TOTEN = -11.57377341 eV
energy without entropy = -11.57377341
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12237E-04 rms(broyden)= 0.12092E-04
rms(prec ) = 0.13127E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6134
3.6696 2.8635 2.5044 2.1115 1.5653 1.3444 1.0716 1.0716 0.9570 0.9570
0.6792 0.5658
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114444
-V(xc)+E(xc) XCENC = 1.38118815
PAW double counting = 5.43571430 -5.43032941
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917195
---------------------------------------------------
free energy TOTEN = -11.57374336 eV
energy without entropy = -11.57374336
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21457E-04 rms(broyden)= 0.21443E-04
rms(prec ) = 0.22305E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6026
3.5392 2.9679 2.5943 2.3141 1.7506 1.4428 1.1937 1.1009 0.9904 0.9904
0.7937 0.6608 0.4944
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114407
-V(xc)+E(xc) XCENC = 1.38119189
PAW double counting = 5.43598682 -5.43060215
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918889
---------------------------------------------------
free energy TOTEN = -11.57375640 eV
energy without entropy = -11.57375640
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52292E-05 rms(broyden)= 0.52211E-05
rms(prec ) = 0.55631E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
3.4072 2.9517 2.6160 2.3523 1.7926 1.5078 1.3154 1.1042 1.0106 1.0106
0.8217 0.6734 0.6734 0.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114534
-V(xc)+E(xc) XCENC = 1.38118527
PAW double counting = 5.43576019 -5.43037582
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919407
---------------------------------------------------
free energy TOTEN = -11.57376977 eV
energy without entropy = -11.57376977
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.96552E-05 rms(broyden)= 0.96544E-05
rms(prec ) = 0.99648E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
3.4116 2.9416 2.7112 2.3573 1.8998 1.6011 1.3600 1.1103 0.9999 0.9999
0.8223 0.6922 0.6922 0.5389 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114517
-V(xc)+E(xc) XCENC = 1.38118473
PAW double counting = 5.43571188 -5.43032755
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917806
---------------------------------------------------
free energy TOTEN = -11.57375417 eV
energy without entropy = -11.57375417
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39190E-05 rms(broyden)= 0.39180E-05
rms(prec ) = 0.41609E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
3.5565 3.0160 2.7367 2.3199 1.9985 1.6294 1.3667 1.1131 0.9924 0.9924
0.7879 0.7879 0.7831 0.6479 0.4741 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114505
-V(xc)+E(xc) XCENC = 1.38118507
PAW double counting = 5.43569214 -5.43030784
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919193
---------------------------------------------------
free energy TOTEN = -11.57376761 eV
energy without entropy = -11.57376761
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.71651E-05 rms(broyden)= 0.71646E-05
rms(prec ) = 0.73565E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
3.5541 3.0239 2.7060 2.3349 2.0918 1.6268 1.3508 1.1245 0.9915 0.9915
0.8423 0.6397 0.6397 0.6713 0.6713 0.5331 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114519
-V(xc)+E(xc) XCENC = 1.38118586
PAW double counting = 5.43568870 -5.43030443
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919087
---------------------------------------------------
free energy TOTEN = -11.57376594 eV
energy without entropy = -11.57376594
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29053E-05 rms(broyden)= 0.29041E-05
rms(prec ) = 0.30599E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
3.5606 3.0241 2.7307 2.3158 2.0722 1.6291 1.3524 1.1266 0.9921 0.9921
0.8179 0.6376 0.6648 0.6648 0.5958 0.5958 0.3413 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114512
-V(xc)+E(xc) XCENC = 1.38118576
PAW double counting = 5.43567394 -5.43028967
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917002
---------------------------------------------------
free energy TOTEN = -11.57374511 eV
energy without entropy = -11.57374511
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59724E-05 rms(broyden)= 0.59718E-05
rms(prec ) = 0.61334E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
3.5544 3.0229 2.7238 2.3266 2.0491 1.6254 1.3502 1.1250 0.9902 0.9902
0.6275 0.6275 0.8209 0.6442 0.6442 0.6180 0.2721 0.2721 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114518
-V(xc)+E(xc) XCENC = 1.38118585
PAW double counting = 5.43566965 -5.43028538
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919192
---------------------------------------------------
free energy TOTEN = -11.57376698 eV
energy without entropy = -11.57376698
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27577E-05 rms(broyden)= 0.27571E-05
rms(prec ) = 0.28910E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
3.5544 3.0231 2.7244 2.3270 2.0484 1.6254 1.3503 1.1250 0.9904 0.9904
0.8201 0.6255 0.6255 0.6432 0.6432 0.6188 0.0134 0.1532 0.2686 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114517
-V(xc)+E(xc) XCENC = 1.38118580
PAW double counting = 5.43566779 -5.43028353
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919842
---------------------------------------------------
free energy TOTEN = -11.57377352 eV
energy without entropy = -11.57377352
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55475E-05 rms(broyden)= 0.55473E-05
rms(prec ) = 0.57028E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
3.5540 3.0239 2.7261 2.3275 2.0452 1.6261 1.3502 1.1257 0.9906 0.9906
0.8198 0.6214 0.6410 0.6410 0.6149 0.6149 0.0528 0.0528 0.2525 0.2525
0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114517
-V(xc)+E(xc) XCENC = 1.38118580
PAW double counting = 5.43566745 -5.43028317
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917795
---------------------------------------------------
free energy TOTEN = -11.57375303 eV
energy without entropy = -11.57375303
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27465E-05 rms(broyden)= 0.27460E-05
rms(prec ) = 0.28678E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
3.5533 3.0253 2.7262 2.3279 2.0413 1.6243 1.3501 1.1246 0.9903 0.9903
0.8199 0.6221 0.6368 0.6368 0.6214 0.6214 0.0702 0.2442 0.2442 0.0415
0.1266 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114515
-V(xc)+E(xc) XCENC = 1.38118580
PAW double counting = 5.43566744 -5.43028317
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918478
---------------------------------------------------
free energy TOTEN = -11.57375986 eV
energy without entropy = -11.57375986
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52735E-05 rms(broyden)= 0.52730E-05
rms(prec ) = 0.54214E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
3.5447 3.0258 2.7225 2.3292 2.0452 1.6188 1.3493 1.1201 0.9899 0.9899
0.8223 0.6748 0.6748 0.6371 0.6371 0.6007 0.1518 0.2369 0.2369 0.0119
0.0678 0.1268 0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114515
-V(xc)+E(xc) XCENC = 1.38118580
PAW double counting = 5.43566733 -5.43028306
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917562
---------------------------------------------------
free energy TOTEN = -11.57375070 eV
energy without entropy = -11.57375070
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28246E-05 rms(broyden)= 0.28243E-05
rms(prec ) = 0.29434E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
3.5699 3.0416 2.7306 2.3142 2.0397 1.6162 1.3554 1.1105 0.9794 0.9794
0.7954 0.6779 0.6779 0.6246 0.6426 0.6426 0.2377 0.3774 0.1350 0.1350
0.1709 0.0086 0.0639 0.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114515
-V(xc)+E(xc) XCENC = 1.38118580
PAW double counting = 5.43566738 -5.43028311
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919150
---------------------------------------------------
free energy TOTEN = -11.57376659 eV
energy without entropy = -11.57376659
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51627E-05 rms(broyden)= 0.51626E-05
rms(prec ) = 0.53028E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0027
3.5760 3.0402 2.7246 2.3233 2.0393 1.6115 1.3586 1.1006 0.9737 0.9737
0.8030 0.6972 0.6972 0.6161 0.6325 0.6325 0.3959 0.1326 0.1326 0.1618
0.1618 0.1710 0.0148 0.0696 0.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114520
-V(xc)+E(xc) XCENC = 1.38118583
PAW double counting = 5.43566960 -5.43028532
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919048
---------------------------------------------------
free energy TOTEN = -11.57376557 eV
energy without entropy = -11.57376557
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29835E-05 rms(broyden)= 0.29829E-05
rms(prec ) = 0.30914E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
3.5810 3.0431 2.7245 2.3219 2.0412 1.6114 1.3581 1.1009 0.9760 0.9760
0.7974 0.6832 0.6832 0.6265 0.6382 0.6382 0.3945 0.1994 0.1994 0.1212
0.0931 0.0931 0.1682 0.0140 0.0287 0.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114522
-V(xc)+E(xc) XCENC = 1.38118584
PAW double counting = 5.43566904 -5.43028478
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918046
---------------------------------------------------
free energy TOTEN = -11.57375558 eV
energy without entropy = -11.57375558
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50299E-05 rms(broyden)= 0.50296E-05
rms(prec ) = 0.51639E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
3.5805 3.0422 2.7225 2.3212 2.0435 1.6109 1.3572 1.1012 0.9744 0.9744
0.7978 0.6603 0.6603 0.6818 0.6818 0.6172 0.3907 0.1745 0.1745 0.1265
0.1265 0.1042 0.1692 0.0141 0.0292 0.0700 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114521
-V(xc)+E(xc) XCENC = 1.38118584
PAW double counting = 5.43566882 -5.43028455
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917649
---------------------------------------------------
free energy TOTEN = -11.57375159 eV
energy without entropy = -11.57375159
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29980E-05 rms(broyden)= 0.29977E-05
rms(prec ) = 0.31044E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
3.5811 3.0453 2.7141 2.3172 2.0549 1.6129 1.3563 1.1048 0.9660 0.9660
0.8209 0.6463 0.6463 0.7020 0.7020 0.5984 0.3948 0.2501 0.2501 0.1364
0.1364 0.1010 0.1010 0.0141 0.1679 0.0289 0.0983 0.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114521
-V(xc)+E(xc) XCENC = 1.38118585
PAW double counting = 5.43566852 -5.43028425
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918712
---------------------------------------------------
free energy TOTEN = -11.57376222 eV
energy without entropy = -11.57376222
----------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49072E-05 rms(broyden)= 0.49069E-05
rms(prec ) = 0.50402E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
3.5938 3.0418 2.7096 2.3178 2.0604 1.6121 1.3623 1.0929 1.0117 0.8677
0.8677 0.7725 0.6978 0.6792 0.6792 0.5679 0.3961 0.2926 0.2926 0.1811
0.1811 0.1557 0.0999 0.0999 0.1670 0.0141 0.0674 0.1165 0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114520
-V(xc)+E(xc) XCENC = 1.38118582
PAW double counting = 5.43566878 -5.43028451
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919245
---------------------------------------------------
free energy TOTEN = -11.57376756 eV
energy without entropy = -11.57376756
----------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30295E-05 rms(broyden)= 0.30292E-05
rms(prec ) = 0.31257E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
3.6028 3.0404 2.7053 2.3352 2.0832 1.6230 1.3590 1.1085 0.9927 0.9293
0.9293 0.7702 0.6788 0.6788 0.6714 0.5339 0.3393 0.3144 0.3144 0.3451
0.1522 0.1522 0.1022 0.1022 0.0141 0.0289 0.0674 0.1964 0.1318 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114524
-V(xc)+E(xc) XCENC = 1.38118585
PAW double counting = 5.43566750 -5.43028323
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917616
---------------------------------------------------
free energy TOTEN = -11.57375128 eV
energy without entropy = -11.57375128
----------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47241E-05 rms(broyden)= 0.47240E-05
rms(prec ) = 0.48523E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
3.6028 3.0404 2.7053 2.3352 2.0832 1.6231 1.3590 1.1085 0.9927 0.9294
0.9294 0.7702 0.6714 0.6788 0.6788 0.5339 0.3406 0.3144 0.3144 0.3451
0.1522 0.1522 0.1022 0.1022 0.1961 0.1566 0.1320 0.0141 0.0018 0.0289
0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114521
-V(xc)+E(xc) XCENC = 1.38118588
PAW double counting = 5.43566551 -5.43028125
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919136
---------------------------------------------------
free energy TOTEN = -11.57376644 eV
energy without entropy = -11.57376644
----------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29767E-05 rms(broyden)= 0.29764E-05
rms(prec ) = 0.30722E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
3.6030 3.0367 2.7106 2.3474 2.0892 1.6221 1.3595 1.1067 1.0041 0.9363
0.9363 0.7415 0.7415 0.7676 0.6685 0.5599 0.5295 0.3138 0.3138 0.3667
0.1467 0.1467 0.2571 0.2571 0.1024 0.1024 0.1658 0.1228 0.0141 0.0289
0.0193 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114521
-V(xc)+E(xc) XCENC = 1.38118588
PAW double counting = 5.43566529 -5.43028102
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917624
---------------------------------------------------
free energy TOTEN = -11.57375130 eV
energy without entropy = -11.57375130
----------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45279E-05 rms(broyden)= 0.45276E-05
rms(prec ) = 0.46508E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
3.5926 3.0357 2.7058 2.3500 2.0713 1.6304 1.3426 0.8379 1.1383 0.9591
0.9401 0.9401 0.8798 0.8798 0.7726 0.6694 0.5351 0.3370 0.3370 0.3699
0.2942 0.2942 0.1465 0.1465 0.2729 0.1023 0.1023 0.1648 0.1245 0.0141
0.0193 0.0289 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114525
-V(xc)+E(xc) XCENC = 1.38118591
PAW double counting = 5.43566168 -5.43027742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918690
---------------------------------------------------
free energy TOTEN = -11.57376198 eV
energy without entropy = -11.57376198
----------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27181E-05 rms(broyden)= 0.27174E-05
rms(prec ) = 0.28111E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8527
3.5938 3.0511 2.7461 2.3370 2.0599 1.6448 1.0485 1.3293 1.1635 0.9928
0.9928 0.9639 0.9639 0.7932 0.7932 0.6946 0.5719 0.3413 0.3413 0.3843
0.3559 0.3559 0.1464 0.1464 0.2778 0.2778 0.1023 0.1023 0.1650 0.0141
0.0193 0.0289 0.1242 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114521
-V(xc)+E(xc) XCENC = 1.38118589
PAW double counting = 5.43565481 -5.43027055
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918362
---------------------------------------------------
free energy TOTEN = -11.57375867 eV
energy without entropy = -11.57375867
----------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38913E-05 rms(broyden)= 0.38911E-05
rms(prec ) = 0.40023E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
3.6686 3.0627 2.7454 2.3807 2.0678 1.6329 1.2436 1.3101 1.1700 1.0000
1.0000 0.9614 0.9061 0.9061 0.8171 0.6704 0.5519 0.5519 0.5324 0.3405
0.3405 0.3873 0.1464 0.1464 0.2897 0.2897 0.1023 0.1023 0.2362 0.1648
0.0141 0.0193 0.0289 0.0674 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114525
-V(xc)+E(xc) XCENC = 1.38118594
PAW double counting = 5.43564404 -5.43025977
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918801
---------------------------------------------------
free energy TOTEN = -11.57376306 eV
energy without entropy = -11.57376306
----------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21490E-05 rms(broyden)= 0.21486E-05
rms(prec ) = 0.22305E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8619
3.6361 3.0775 2.7695 2.3853 1.4371 1.9184 1.6164 1.2878 1.2057 1.2057
1.1803 1.0103 0.8802 0.8117 0.8117 0.7416 0.7416 0.6684 0.5254 0.3407
0.3407 0.1464 0.1464 0.3528 0.3528 0.3023 0.3023 0.1023 0.1023 0.2116
0.1647 0.1243 0.0141 0.0674 0.0289 0.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114535
-V(xc)+E(xc) XCENC = 1.38118608
PAW double counting = 5.43563523 -5.43025097
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917787
---------------------------------------------------
free energy TOTEN = -11.57375287 eV
energy without entropy = -11.57375287
----------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32876E-05 rms(broyden)= 0.32873E-05
rms(prec ) = 0.33943E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8665
3.5725 3.0384 2.7530 2.3727 1.6617 1.8729 1.6362 1.4107 1.4107 1.2389
1.2389 0.9626 0.9626 0.8137 0.8137 0.8605 0.7895 0.6670 0.5307 0.3402
0.3402 0.3839 0.3340 0.3340 0.3056 0.3056 0.1464 0.1464 0.1023 0.1023
0.1946 0.1646 0.1243 0.0141 0.0674 0.0193 0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114543
-V(xc)+E(xc) XCENC = 1.38118607
PAW double counting = 5.43562527 -5.43024101
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919253
---------------------------------------------------
free energy TOTEN = -11.57376763 eV
energy without entropy = -11.57376763
----------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21258E-05 rms(broyden)= 0.21253E-05
rms(prec ) = 0.22392E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8736
3.5129 3.0023 2.8465 1.8780 2.3870 1.7982 1.7982 1.7134 1.7134 1.2370
1.2370 0.9942 0.9942 0.7654 0.7654 0.7304 0.7269 0.7269 0.5673 0.3402
0.3402 0.4177 0.3980 0.3980 0.1464 0.1464 0.3032 0.3032 0.1023 0.1023
0.2362 0.0141 0.1650 0.1505 0.1243 0.0674 0.0289 0.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114548
-V(xc)+E(xc) XCENC = 1.38118609
PAW double counting = 5.43562134 -5.43023708
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917324
---------------------------------------------------
free energy TOTEN = -11.57374837 eV
energy without entropy = -11.57374837
----------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32115E-05 rms(broyden)= 0.32111E-05
rms(prec ) = 0.33373E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8526
3.5159 2.9680 2.8600 1.9134 2.3678 1.7786 1.7786 1.7230 1.7230 1.2840
1.2258 0.9924 0.9924 0.7452 0.7452 0.7547 0.7547 0.7001 0.5685 0.3402
0.3402 0.4097 0.4097 0.4090 0.1464 0.1464 0.3011 0.3011 0.1023 0.1023
0.2454 0.1706 0.1642 0.1243 0.0141 0.0674 0.0289 0.0193 0.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114550
-V(xc)+E(xc) XCENC = 1.38118611
PAW double counting = 5.43562035 -5.43023608
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918399
---------------------------------------------------
free energy TOTEN = -11.57375911 eV
energy without entropy = -11.57375911
----------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22782E-05 rms(broyden)= 0.22774E-05
rms(prec ) = 0.24075E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8330
3.5163 2.9457 2.8690 1.9280 2.3666 1.7287 1.7287 1.8203 1.7738 1.3006
1.2078 0.9909 0.9909 0.7252 0.7252 0.7519 0.7519 0.7029 0.5697 0.4210
0.4210 0.4020 0.3403 0.3403 0.2997 0.2997 0.1464 0.1464 0.2528 0.1023
0.1023 0.1779 0.1645 0.1243 0.0161 0.0141 0.0674 0.0193 0.0379 0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114550
-V(xc)+E(xc) XCENC = 1.38118610
PAW double counting = 5.43561987 -5.43023559
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918242
---------------------------------------------------
free energy TOTEN = -11.57375754 eV
energy without entropy = -11.57375754
----------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32078E-05 rms(broyden)= 0.32075E-05
rms(prec ) = 0.33442E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8144
3.5247 2.9424 2.8613 1.9364 2.3569 1.7287 1.7287 1.8257 1.7820 1.3051
1.2077 0.9903 0.9903 0.7175 0.7175 0.7514 0.7514 0.7076 0.5793 0.4192
0.4192 0.4088 0.3403 0.3403 0.2996 0.2996 0.1464 0.1464 0.2564 0.1023
0.1023 0.1816 0.1646 0.1243 0.0261 0.0261 0.0141 0.0674 0.0520 0.0193
0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114549
-V(xc)+E(xc) XCENC = 1.38118609
PAW double counting = 5.43561990 -5.43023564
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919224
---------------------------------------------------
free energy TOTEN = -11.57376738 eV
energy without entropy = -11.57376738
----------------------------------------- Iteration 3( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22013E-05 rms(broyden)= 0.22011E-05
rms(prec ) = 0.23346E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7990
3.5687 2.9868 2.8277 2.3424 1.9400 1.9363 1.8025 1.5936 1.5936 1.2777
1.2561 0.9904 0.9904 0.7267 0.7267 0.7428 0.7428 0.7192 0.5945 0.4149
0.4136 0.4136 0.3402 0.3402 0.3014 0.3014 0.1464 0.1464 0.2462 0.1023
0.1023 0.0646 0.0646 0.1184 0.1184 0.1650 0.1462 0.1243 0.0141 0.0674
0.0193 0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114547
-V(xc)+E(xc) XCENC = 1.38118604
PAW double counting = 5.43561626 -5.43023199
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917329
---------------------------------------------------
free energy TOTEN = -11.57374846 eV
energy without entropy = -11.57374846
----------------------------------------- Iteration 3( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30643E-05 rms(broyden)= 0.30642E-05
rms(prec ) = 0.31923E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7807
3.5690 2.9873 2.8280 2.3425 1.9400 1.9373 1.8023 1.5922 1.5922 1.2811
1.2531 0.9903 0.9903 0.7264 0.7264 0.7431 0.7431 0.7191 0.5948 0.4153
0.4130 0.4130 0.3402 0.3402 0.3015 0.3015 0.1464 0.1464 0.2457 0.1023
0.1023 0.0640 0.0640 0.1226 0.1226 0.1650 0.1432 0.1243 0.0674 0.0141
0.0084 0.0193 0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114545
-V(xc)+E(xc) XCENC = 1.38118606
PAW double counting = 5.43561711 -5.43023286
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919035
---------------------------------------------------
free energy TOTEN = -11.57376548 eV
energy without entropy = -11.57376548
----------------------------------------- Iteration 3( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20915E-05 rms(broyden)= 0.20912E-05
rms(prec ) = 0.22096E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
3.5677 2.9873 2.8272 2.3425 1.9395 1.9287 1.8021 1.5977 1.5977 1.2659
1.2659 0.9904 0.9904 0.7302 0.7302 0.7411 0.7411 0.7197 0.5937 0.4152
0.4128 0.4128 0.3402 0.3402 0.3012 0.3012 0.1464 0.1464 0.2493 0.0698
0.0698 0.1023 0.1023 0.1108 0.1108 0.1667 0.1630 0.1243 0.0708 0.0674
0.0289 0.0193 0.0193 0.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114545
-V(xc)+E(xc) XCENC = 1.38118606
PAW double counting = 5.43561690 -5.43023263
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917762
---------------------------------------------------
free energy TOTEN = -11.57375274 eV
energy without entropy = -11.57375274
----------------------------------------- Iteration 3( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29547E-05 rms(broyden)= 0.29543E-05
rms(prec ) = 0.30738E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
3.5202 2.8952 2.8952 1.8972 2.4726 1.8378 1.6176 1.6176 1.3761 0.8329
0.8329 0.8504 0.7057 0.5273 0.3328 0.3328 0.4229 0.4229 0.3640 0.3129
0.3129 0.1583 0.1583 0.1802 0.1802 0.2432 0.2026 0.2026 0.0898 0.0898
0.0902 0.0902 0.0623 0.1228 0.0857 0.0243 0.0183 0.0527 0.0146 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114546
-V(xc)+E(xc) XCENC = 1.38118606
PAW double counting = 5.43561685 -5.43023257
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919209
---------------------------------------------------
free energy TOTEN = -11.57376720 eV
energy without entropy = -11.57376720
----------------------------------------- Iteration 3( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19255E-05 rms(broyden)= 0.19249E-05
rms(prec ) = 0.20348E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7048
3.5116 2.8972 2.8972 1.8810 2.4673 1.8239 1.7185 1.7185 1.3766 0.8067
0.8067 0.8510 0.7015 0.5319 0.4222 0.4222 0.3358 0.3358 0.3583 0.3101
0.3101 0.1683 0.1683 0.1580 0.1580 0.1373 0.2666 0.2117 0.2117 0.1191
0.1191 0.1408 0.1408 0.0604 0.1228 0.0263 0.0119 0.0690 0.0690 0.0337
0.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114556
-V(xc)+E(xc) XCENC = 1.38118608
PAW double counting = 5.43561241 -5.43022815
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917947
---------------------------------------------------
free energy TOTEN = -11.57375468 eV
energy without entropy = -11.57375468
----------------------------------------- Iteration 3( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26535E-05 rms(broyden)= 0.26530E-05
rms(prec ) = 0.27571E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6972
3.5126 2.9024 2.9024 1.8387 2.4789 1.7645 1.7645 1.7932 1.3736 0.7943
0.7943 0.8495 0.6989 0.5363 0.3382 0.3382 0.4392 0.4392 0.2431 0.2431
0.3468 0.3132 0.3132 0.1836 0.1486 0.1486 0.2537 0.2015 0.2015 0.1894
0.1894 0.0959 0.0959 0.0579 0.1202 0.1202 0.1209 0.0264 0.0140 0.0500
0.0178 0.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114556
-V(xc)+E(xc) XCENC = 1.38118607
PAW double counting = 5.43560936 -5.43022510
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918942
---------------------------------------------------
free energy TOTEN = -11.57376466 eV
energy without entropy = -11.57376466
----------------------------------------- Iteration 3( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17269E-05 rms(broyden)= 0.17267E-05
rms(prec ) = 0.18277E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
3.5348 2.9003 2.9003 1.8252 2.4824 1.8219 1.6881 1.6881 1.3763 0.8485
0.7591 0.7591 0.7168 0.5749 0.4647 0.4647 0.3427 0.3427 0.2730 0.2730
0.2063 0.3482 0.3140 0.3140 0.2539 0.2539 0.1503 0.1503 0.2603 0.2041
0.2041 0.1148 0.1148 0.0616 0.1346 0.1346 0.1220 0.0263 0.0109 0.0535
0.0535 0.0372 0.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114557
-V(xc)+E(xc) XCENC = 1.38118608
PAW double counting = 5.43560553 -5.43022127
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917773
---------------------------------------------------
free energy TOTEN = -11.57375297 eV
energy without entropy = -11.57375297
----------------------------------------- Iteration 3( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23735E-05 rms(broyden)= 0.23734E-05
rms(prec ) = 0.24655E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
3.5406 2.9024 2.9024 1.7064 2.4928 1.8931 1.7005 1.7005 1.3851 0.8471
0.7506 0.7506 0.6919 0.3595 0.3595 0.5687 0.3631 0.3631 0.2338 0.4546
0.4546 0.3281 0.3281 0.1469 0.1469 0.3148 0.3148 0.3140 0.2446 0.2446
0.2594 0.0969 0.0969 0.1460 0.1460 0.0565 0.1264 0.1264 0.1115 0.0263
0.0133 0.0519 0.0185 0.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114557
-V(xc)+E(xc) XCENC = 1.38118610
PAW double counting = 5.43560260 -5.43021834
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918024
---------------------------------------------------
free energy TOTEN = -11.57375545 eV
energy without entropy = -11.57375545
----------------------------------------- Iteration 3( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13859E-05 rms(broyden)= 0.13855E-05
rms(prec ) = 0.14808E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
3.0720 2.5070 2.0226 2.0226 1.6425 1.6425 0.6898 0.7679 0.7679 0.8040
0.8040 0.6744 0.6744 0.2752 0.2752 0.2023 0.3672 0.3672 0.3605 0.3605
0.3218 0.2928 0.2928 0.1316 0.1316 0.2641 0.2144 0.1645 0.1645 0.0678
0.0920 0.0920 0.1320 0.1212 0.1212 0.0203 0.0258 0.0147 0.0255 0.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114559
-V(xc)+E(xc) XCENC = 1.38118610
PAW double counting = 5.43559682 -5.43021257
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918271
---------------------------------------------------
free energy TOTEN = -11.57375795 eV
energy without entropy = -11.57375795
----------------------------------------- Iteration 3( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16271E-05 rms(broyden)= 0.16267E-05
rms(prec ) = 0.16884E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
3.0107 2.6212 2.0437 1.9869 1.9869 1.6373 1.2676 1.2676 0.6869 0.5232
0.5232 0.6724 0.6724 0.5007 0.5007 0.2871 0.2871 0.2030 0.3387 0.3387
0.3096 0.3096 0.1348 0.1348 0.2929 0.2929 0.2770 0.2214 0.1696 0.1696
0.0673 0.0891 0.0891 0.1311 0.1212 0.1212 0.0202 0.0256 0.0151 0.0252
0.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114567
-V(xc)+E(xc) XCENC = 1.38118622
PAW double counting = 5.43557939 -5.43019515
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918519
---------------------------------------------------
free energy TOTEN = -11.57376040 eV
energy without entropy = -11.57376040
----------------------------------------- Iteration 3( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10183E-05 rms(broyden)= 0.10168E-05
rms(prec ) = 0.11031E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
3.0098 2.6643 2.0724 2.0724 2.0750 1.3349 1.3349 1.5276 0.6737 0.7095
0.7095 0.5479 0.5479 0.4637 0.4637 0.2825 0.2825 0.3691 0.3691 0.2029
0.3252 0.3252 0.1343 0.1343 0.2919 0.2919 0.2888 0.2681 0.2119 0.1688
0.1688 0.0671 0.0896 0.0896 0.1291 0.1202 0.1202 0.0202 0.0257 0.0151
0.0252 0.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114569
-V(xc)+E(xc) XCENC = 1.38118620
PAW double counting = 5.43556995 -5.43018571
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63919068
---------------------------------------------------
free energy TOTEN = -11.57376593 eV
energy without entropy = -11.57376593
----------------------------------------- Iteration 3( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13971E-05 rms(broyden)= 0.13969E-05
rms(prec ) = 0.14560E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5916
3.0071 2.6897 2.0591 2.0591 2.0693 1.3665 1.3665 1.5269 0.6757 0.7348
0.7348 0.5334 0.5334 0.4758 0.4758 0.2876 0.2876 0.2018 0.3669 0.3669
0.3620 0.3620 0.1370 0.1370 0.3187 0.2768 0.2768 0.2655 0.2126 0.1748
0.1748 0.0673 0.0904 0.0904 0.1695 0.1276 0.1158 0.1158 0.0199 0.0253
0.0151 0.0251 0.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114569
-V(xc)+E(xc) XCENC = 1.38118620
PAW double counting = 5.43556804 -5.43018381
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63917744
---------------------------------------------------
free energy TOTEN = -11.57375271 eV
energy without entropy = -11.57375271
----------------------------------------- Iteration 3( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10941E-05 rms(broyden)= 0.10935E-05
rms(prec ) = 0.11776E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5968
3.0152 2.6888 2.0974 2.0560 2.0560 1.4456 1.4456 1.5050 0.6727 0.5858
0.5858 0.7389 0.7389 0.5762 0.5762 0.4168 0.4168 0.2729 0.2729 0.2025
0.3496 0.3496 0.1340 0.1340 0.2918 0.2918 0.2941 0.2941 0.0673 0.2799
0.0902 0.0902 0.1773 0.1773 0.0254 0.0195 0.0153 0.0247 0.0589 0.1157
0.1157 0.1259 0.1909 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114570
-V(xc)+E(xc) XCENC = 1.38118622
PAW double counting = 5.43556738 -5.43018315
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918551
---------------------------------------------------
free energy TOTEN = -11.57376076 eV
energy without entropy = -11.57376076
----------------------------------------- Iteration 3( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13552E-05 rms(broyden)= 0.13545E-05
rms(prec ) = 0.14072E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4728
2.7130 2.4220 1.8409 1.8409 0.9395 0.9395 0.7631 0.4661 0.6324 0.6324
0.4464 0.4464 0.3983 0.3517 0.3517 0.1944 0.2089 0.2089 0.1563 0.2710
0.2710 0.2807 0.2807 0.2366 0.2366 0.1799 0.1799 0.0793 0.0793 0.1543
0.1543 0.0942 0.0942 0.1329 0.0961 0.0258 0.0173 0.0444 0.0193 0.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114570
-V(xc)+E(xc) XCENC = 1.38118624
PAW double counting = 5.43556820 -5.43018397
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918256
---------------------------------------------------
free energy TOTEN = -11.57375778 eV
energy without entropy = -11.57375778
----------------------------------------- Iteration 3( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10854E-05 rms(broyden)= 0.10847E-05
rms(prec ) = 0.11581E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
2.7120 2.4829 1.8428 1.8428 1.0038 1.0038 0.7586 0.4629 0.6116 0.6116
0.4385 0.4385 0.1939 0.2437 0.2437 0.1563 0.3203 0.3203 0.3764 0.3580
0.3580 0.2636 0.2636 0.2853 0.2853 0.0835 0.0835 0.1530 0.1530 0.1663
0.1663 0.1788 0.0984 0.0984 0.1280 0.0975 0.0250 0.0169 0.0467 0.0187
0.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114576
-V(xc)+E(xc) XCENC = 1.38118630
PAW double counting = 5.43556064 -5.43017641
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918868
---------------------------------------------------
free energy TOTEN = -11.57376390 eV
energy without entropy = -11.57376390
----------------------------------------- Iteration 3( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12654E-05 rms(broyden)= 0.12637E-05
rms(prec ) = 0.13051E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4783
2.7172 2.4891 1.9115 1.9115 1.0387 1.0387 0.7730 0.4449 0.6231 0.6231
0.4377 0.4377 0.3958 0.3958 0.1943 0.2537 0.2537 0.1551 0.3960 0.3496
0.3496 0.2754 0.2754 0.2816 0.2816 0.0849 0.0849 0.2464 0.1537 0.1537
0.1806 0.1616 0.1616 0.0949 0.0949 0.1306 0.1009 0.0252 0.0161 0.0478
0.0178 0.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114576
-V(xc)+E(xc) XCENC = 1.38118632
PAW double counting = 5.43556059 -5.43017636
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918410
---------------------------------------------------
free energy TOTEN = -11.57375931 eV
energy without entropy = -11.57375931
----------------------------------------- Iteration 3( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.95965E-06 rms(broyden)= 0.95794E-06
rms(prec ) = 0.10159E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4819
2.7773 2.4933 1.8738 1.8738 1.0302 1.0302 0.8032 0.6622 0.6622 0.5690
0.5690 0.4137 0.4497 0.4497 0.1952 0.2603 0.2603 0.3914 0.3549 0.3549
0.1470 0.2864 0.2864 0.2814 0.2814 0.0879 0.0879 0.2288 0.2288 0.1448
0.1448 0.0940 0.0940 0.1589 0.1589 0.1663 0.1325 0.0991 0.0251 0.0159
0.0480 0.0171 0.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32114575
-V(xc)+E(xc) XCENC = 1.38118632
PAW double counting = 5.43556107 -5.43017684
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.63918598
---------------------------------------------------
free energy TOTEN = -11.57376118 eV
energy without entropy = -11.57376118
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.037 -0.006 24.171
dielectric tensor component 3 : 0.013 -0.002 9.611
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.05885 0.16874 -0.01394 ( 0.00229 -0.00908 0.00006)
0.16874 -0.00226 0.10941 ( -0.00908 0.00062 -0.00635)
-0.01394 0.10943 -0.06035 ( 0.00006 -0.00635 0.00099)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00186 0.00532 -0.00044
0.00532 -0.00007 0.00345
-0.00044 0.00345 -0.00190
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.30919 5.56779 -2.13367 0.06680 -4.20992 ( 0.82163 6.00000)
2.07020 4.67217 2.03869 2.07159 -0.05092 -4.18195 ( 0.82157 6.00000)
5.65357 0.34851 1.49040 -2.06663 -0.05233 -4.15554 ( 0.82156 6.00000)
5.09654 9.69285 5.01949 2.06117 0.05215 -4.15217 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -2.05805 0.05220 -4.15686 ( 0.82156 6.00000)
5.09654 5.36919 5.01949 2.04400 -0.05244 -4.15033 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -2.05325 -0.04887 -4.14729 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 2.06433 0.05128 -4.15290 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.01391 -0.02304 -2.21510 ( 0.82235 6.00000)
3.63155 7.53102 0.45924 -0.02222 0.00013 -2.21631 ( 0.82225 6.00000)
0.04818 7.53102 3.06986 0.02091 -0.00022 -2.21365 ( 0.82226 6.00000)
3.53519 2.51034 6.59895 -0.02810 0.02268 -2.21812 ( 0.82233 6.00000)
0.00000 0.00000 3.52909 -0.85027 -1.10048 7.79762 ( -0.29199 12.00000)
3.58337 0.00000 0.00000 0.84837 1.10077 7.79704 ( -0.29200 12.00000)
0.00000 5.02068 3.52909 -0.81486 1.06445 7.84800 ( -0.29189 12.00000)
3.58337 5.02068 0.00000 0.89060 -1.07201 7.82761 ( -0.29188 12.00000)
0.35256 2.51034 0.08055 -0.23018 -0.00638 2.73378 ( 1.67378 10.00000)
3.23081 7.53102 3.60964 0.23318 0.00177 2.73180 ( 1.67338 10.00000)
6.81418 7.53102 6.97764 -0.21263 -0.00864 2.73122 ( 1.67269 10.00000)
3.93593 2.51034 3.44855 0.22219 0.00317 2.73155 ( 1.67357 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00041 0.00005 0.02848
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.984009 0.001592 0.013086
0.001595 9.749016 -0.002236
0.013083 -0.002234 9.610989
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.984009 0.001592 0.013086
0.001595 9.749016 -0.002236
0.013083 -0.002234 9.610989
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.03280 -0.02429 -0.02675 0.12741 0.16717 -0.01554
y -0.01422 -0.08536 -0.02932 -0.00132 0.00881 0.03237
z 0.05885 -0.00226 -0.06035 0.16874 0.10943 -0.01394
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00103 -0.00077 -0.00084 0.00402 0.00527 -0.00049
y -0.00045 -0.00269 -0.00092 -0.00004 0.00028 0.00102
z 0.00186 -0.00007 -0.00190 0.00532 0.00345 -0.00044
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.42095 0.03174 -2.18287
2 0.05947 -2.13366 0.01357
3 -2.13369 0.06679 -4.21134
ion 2
1 -4.38564 0.04924 2.11619
2 0.07218 -2.14582 -0.00283
3 2.07157 -0.05092 -4.18338
ion 3
1 -4.39685 -0.04915 -2.13714
2 -0.07232 -2.14534 -0.00082
3 -2.06665 -0.05233 -4.15696
ion 4
1 -4.39054 -0.04932 2.12915
2 -0.07461 -2.14576 -0.00202
3 2.06115 0.05214 -4.15359
ion 5
1 -4.39232 0.04948 -2.13216
2 0.06821 -2.14402 0.00370
3 -2.05807 0.05219 -4.15828
ion 6
1 -4.39792 0.04659 2.13124
2 0.07933 -2.15279 0.00102
3 2.04398 -0.05244 -4.15176
ion 7
1 -4.38332 -0.04939 -2.12162
2 -0.07562 -2.14534 0.00047
3 -2.05327 -0.04888 -4.14871
ion 8
1 -4.39197 -0.04900 2.12939
2 -0.07264 -2.14535 0.00136
3 2.06431 0.05128 -4.15432
ion 9
1 -1.96125 -0.02489 -0.20998
2 0.00277 -6.44251 -0.00863
3 0.01389 -0.02304 -2.21653
ion 10
1 -1.95916 -0.00088 0.20116
2 -0.01435 -6.46191 -0.01370
3 -0.02224 0.00013 -2.21773
ion 11
1 -1.95930 0.00308 -0.20773
2 0.00414 -6.46609 0.01537
3 0.02089 -0.00022 -2.21507
ion 12
1 -1.95929 0.02696 0.19712
2 0.00482 -6.44416 0.00667
3 -0.02812 0.02267 -2.21955
ion 13
1 8.03819 -0.02054 0.66830
2 -0.05981 8.05479 0.83415
3 -0.85029 -1.10048 7.79620
ion 14
1 8.03625 -0.05536 -0.66106
2 -0.06947 8.05083 -0.83194
3 0.84835 1.10077 7.79562
ion 15
1 8.05855 -0.01223 0.70672
2 0.03185 8.02716 -0.86754
3 -0.81488 1.06445 7.84657
ion 16
1 8.07079 0.09364 -0.63478
2 0.10261 8.02795 0.85355
3 0.89058 -1.07201 7.82619
ion 17
1 2.69705 0.01045 -0.21287
2 0.00509 2.68727 -0.00420
3 -0.23020 -0.00638 2.73235
ion 18
1 2.69995 -0.00476 0.21532
2 -0.00463 2.71804 0.01152
3 0.23316 0.00177 2.73037
ion 19
1 2.69332 0.00685 -0.19468
2 0.01740 2.71988 -0.01029
3 -0.21265 -0.00865 2.72980
ion 20
1 2.70441 -0.00254 0.20029
2 -0.00442 2.68682 0.00058
3 0.22217 0.00316 2.73013
--------------------------------------------------------------------------------------------------------
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 3.275
3 1.154 2.111 0.011 3.275
4 1.154 2.111 0.011 3.275
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.111 0.011 3.276
8 1.154 2.111 0.011 3.275
9 1.155 2.115 0.011 3.281
10 1.155 2.116 0.011 3.281
11 1.155 2.116 0.011 3.281
12 1.155 2.115 0.011 3.281
13 2.095 5.990 1.441 9.525
14 2.095 5.990 1.441 9.525
15 2.095 5.991 1.442 9.528
16 2.095 5.991 1.442 9.528
17 2.019 5.843 0.481 8.343
18 2.018 5.842 0.476 8.335
19 2.017 5.841 0.473 8.331
20 2.018 5.842 0.478 8.339
--------------------------------------------------
tot 30.30 72.68 7.80 110.78
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): 667.971
User time (sec): 662.610
System time (sec): 5.361
Elapsed time (sec): 682.669
Maximum memory used (kb): 202988.
Average memory used (kb): N/A
Minor page faults: 33423
Major page faults: 60
Voluntary context switches: 193865