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 23:46:59
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.57 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 2.58 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 15 2.55 13 2.61 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.49 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 0.994 0.500- 11 2.49 7 2.56 4 2.57 3 2.57 8 2.58 9 2.61 18 4.06
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.46
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.06 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.994025000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 26 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 2.000000
0.250000 -0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 2.000000
-0.250000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 2.000000
0.000000 -0.333333 0.250000 2.000000
0.250000 0.333333 0.250000 2.000000
-0.250000 -0.333333 0.250000 2.000000
0.250000 -0.333333 -0.250000 2.000000
-0.250000 0.333333 -0.250000 2.000000
0.500000 0.333333 0.250000 2.000000
0.500000 -0.333333 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 2.000000
0.250000 -0.333333 0.500000 2.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 2.000000
0.034883 -0.033196 0.000000 2.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 2.000000
-0.034883 0.000000 0.035420 2.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 2.000000
0.000000 -0.033196 0.035420 2.000000
0.034883 0.033196 0.035420 2.000000
-0.034883 -0.033196 0.035420 2.000000
0.034883 -0.033196 -0.035420 2.000000
-0.034883 0.033196 -0.035420 2.000000
0.069767 0.033196 0.035420 2.000000
0.069767 -0.033196 0.035420 2.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 2.000000
0.034883 -0.033196 0.070840 2.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.250000 -0.333333 0.000000 0.02083333 6 t-inv F
0.500000 0.333333 0.000000 0.02083333 7 t-inv F
0.000000 0.000000 0.250000 0.02083333 8 t-inv F
0.250000 0.000000 0.250000 0.02083333 9 t-inv F
-0.250000 0.000000 0.250000 0.02083333 10 t-inv F
0.500000 0.000000 0.250000 0.02083333 11 t-inv F
0.000000 0.333333 0.250000 0.02083333 12 t-inv F
0.000000 -0.333333 0.250000 0.02083333 13 t-inv F
0.250000 0.333333 0.250000 0.02083333 14 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 15 t-inv F
0.250000 -0.333333 -0.250000 0.02083333 16 t-inv F
-0.250000 0.333333 -0.250000 0.02083333 17 t-inv F
0.500000 0.333333 0.250000 0.02083333 18 t-inv F
0.500000 -0.333333 0.250000 0.02083333 19 t-inv F
0.000000 0.000000 0.500000 0.02083333 20 t-inv F
0.250000 0.000000 0.500000 0.02083333 21 t-inv F
0.500000 0.000000 0.500000 0.02083333 22 t-inv F
0.000000 0.333333 0.500000 0.02083333 23 t-inv F
0.250000 0.333333 0.500000 0.02083333 24 t-inv F
0.250000 -0.333333 0.500000 0.02083333 25 t-inv F
0.500000 0.333333 0.500000 0.02083333 26 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
0.000000 -0.333333 0.000000 0.02083333 4 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 6 t-inv T
-0.500000 -0.333333 0.000000 0.02083333 7 t-inv T
0.000000 0.000000 -0.250000 0.02083333 8 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
0.250000 0.000000 -0.250000 0.02083333 10 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 11 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 12 t-inv T
0.000000 0.333333 -0.250000 0.02083333 13 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 14 t-inv T
0.250000 0.333333 -0.250000 0.02083333 15 t-inv T
-0.250000 0.333333 0.250000 0.02083333 16 t-inv T
0.250000 -0.333333 0.250000 0.02083333 17 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 18 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 19 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 21 t-inv T
0.000000 -0.333333 -0.500000 0.02083333 23 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 24 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 25 t-inv T
-0.500000 -0.333333 -0.500000 0.02083333 26 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 26 k-points in BZ NKDIM = 26 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 48
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.042
0.03488336 -0.03319604 0.00000000 0.042
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.042
-0.03488336 0.00000000 0.03541987 0.042
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.042
0.00000000 -0.03319604 0.03541987 0.042
0.03488336 0.03319604 0.03541987 0.042
-0.03488336 -0.03319604 0.03541987 0.042
0.03488336 -0.03319604 -0.03541987 0.042
-0.03488336 0.03319604 -0.03541987 0.042
0.06976672 0.03319604 0.03541987 0.042
0.06976672 -0.03319604 0.03541987 0.042
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.042
0.03488336 -0.03319604 0.07083973 0.042
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.042
0.25000000 -0.33333333 0.00000000 0.042
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.042
-0.25000000 0.00000000 0.25000000 0.042
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.042
0.00000000 -0.33333333 0.25000000 0.042
0.25000000 0.33333333 0.25000000 0.042
-0.25000000 -0.33333333 0.25000000 0.042
0.25000000 -0.33333333 -0.25000000 0.042
-0.25000000 0.33333333 -0.25000000 0.042
0.50000000 0.33333333 0.25000000 0.042
0.50000000 -0.33333333 0.25000000 0.042
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.042
0.25000000 -0.33333333 0.50000000 0.042
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.99402500 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 9.98136122 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) : 0.6037512E+03 (-0.5419514E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2177.10634472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36095075
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00772903
eigenvalues EBANDS = -576.85337305
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.75119942 eV
energy without entropy = 603.75892845 energy(sigma->0) = 603.75506393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.7025669E+03 (-0.6921761E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2177.10634472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36095075
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.42799508
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.81569359 eV
energy without entropy = -98.81569359 energy(sigma->0) = -98.81569359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.4042244E+02 (-0.4035700E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2177.10634472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36095075
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.85043984
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.23813835 eV
energy without entropy = -139.23813835 energy(sigma->0) = -139.23813835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.3693761E+00 (-0.3693392E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2177.10634472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36095075
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.21981599
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60751450 eV
energy without entropy = -139.60751450 energy(sigma->0) = -139.60751450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.6453044E-02 (-0.6452967E-02)
number of electron 160.0000208 magnetization
augmentation part -16.1311145 magnetization
Broyden mixing:
rms(total) = 0.31170E+01 rms(broyden)= 0.31167E+01
rms(prec ) = 0.36160E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2177.10634472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36095075
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.22626903
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61396754 eV
energy without entropy = -139.61396754 energy(sigma->0) = -139.61396754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8192
total energy-change (2. order) : 0.1190214E+02 (-0.3269857E+01)
number of electron 160.0000196 magnetization
augmentation part -15.2642616 magnetization
Broyden mixing:
rms(total) = 0.15975E+01 rms(broyden)= 0.15973E+01
rms(prec ) = 0.16437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
1.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2114.72608137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03756998
PAW double counting = 10939.99992884 -10830.71829631
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.99863349
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71182748 eV
energy without entropy = -127.71182748 energy(sigma->0) = -127.71182748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.3403956E-01 (-0.2662738E+00)
number of electron 160.0000190 magnetization
augmentation part -15.3021031 magnetization
Broyden mixing:
rms(total) = 0.87429E+00 rms(broyden)= 0.87418E+00
rms(prec ) = 0.89995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8311
1.2129 2.4493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2104.94551846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63285799
PAW double counting = 13433.83785978 -13327.41168178
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.55306944
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74586705 eV
energy without entropy = -127.74586705 energy(sigma->0) = -127.74586705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7936
total energy-change (2. order) :-0.6686214E-01 (-0.8329716E-01)
number of electron 160.0000190 magnetization
augmentation part -15.4886744 magnetization
Broyden mixing:
rms(total) = 0.15218E+00 rms(broyden)= 0.15213E+00
rms(prec ) = 0.20753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.3756 1.0577 1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2117.49781048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72583603
PAW double counting = 16314.68133979 -16204.94445079
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.47132861
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.81272919 eV
energy without entropy = -127.81272919 energy(sigma->0) = -127.81272919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.5248187E-01 (-0.2967866E-01)
number of electron 160.0000190 magnetization
augmentation part -15.3734101 magnetization
Broyden mixing:
rms(total) = 0.48502E-01 rms(broyden)= 0.48477E-01
rms(prec ) = 0.59044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
2.2662 1.3610 0.9826 0.9826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2112.57501054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75202948
PAW double counting = 16167.39043113 -16058.68469546
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.33668680
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76024732 eV
energy without entropy = -127.76024732 energy(sigma->0) = -127.76024732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.4073300E-03 (-0.1849150E-02)
number of electron 160.0000190 magnetization
augmentation part -15.4005983 magnetization
Broyden mixing:
rms(total) = 0.22070E-01 rms(broyden)= 0.22065E-01
rms(prec ) = 0.27723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
2.6468 2.2743 1.0557 1.0557 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2114.91861630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83079879
PAW double counting = 16097.23313237 -15988.10531365
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.49434073
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76065465 eV
energy without entropy = -127.76065465 energy(sigma->0) = -127.76065465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.1978533E-02 (-0.2922431E-03)
number of electron 160.0000190 magnetization
augmentation part -15.3951454 magnetization
Broyden mixing:
rms(total) = 0.13211E-01 rms(broyden)= 0.13210E-01
rms(prec ) = 0.15351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
2.5665 2.3193 1.2219 1.0857 0.8759 0.8759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2116.26866138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96396077
PAW double counting = 16115.21359472 -16005.77853131
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.58668086
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76263318 eV
energy without entropy = -127.76263318 energy(sigma->0) = -127.76263318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) : 0.6513341E-04 (-0.6487360E-04)
number of electron 160.0000190 magnetization
augmentation part -15.3885058 magnetization
Broyden mixing:
rms(total) = 0.36349E-02 rms(broyden)= 0.36337E-02
rms(prec ) = 0.39917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
2.6156 2.6156 1.4270 1.4270 0.9796 0.9796 0.8172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2115.92248814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95650930
PAW double counting = 16104.34667232 -15995.00044924
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.83649716
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76256805 eV
energy without entropy = -127.76256805 energy(sigma->0) = -127.76256805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.4895003E-04 (-0.7775546E-05)
number of electron 160.0000190 magnetization
augmentation part -15.3897363 magnetization
Broyden mixing:
rms(total) = 0.27930E-02 rms(broyden)= 0.27930E-02
rms(prec ) = 0.33568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.8720 2.3215 1.8354 1.2557 1.2557 0.8893 0.9188 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2116.02642036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96016965
PAW double counting = 16090.78535459 -15981.44143677
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73396898
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76261700 eV
energy without entropy = -127.76261700 energy(sigma->0) = -127.76261700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.9902706E-06 (-0.4837783E-05)
number of electron 160.0000190 magnetization
augmentation part -15.3883241 magnetization
Broyden mixing:
rms(total) = 0.62822E-03 rms(broyden)= 0.62796E-03
rms(prec ) = 0.74892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5661
3.0107 2.5623 1.6967 1.6246 1.2437 1.2437 0.8973 0.9078 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2115.94969538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96198999
PAW double counting = 16096.70522028 -15987.38398056
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.78983521
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76261601 eV
energy without entropy = -127.76261601 energy(sigma->0) = -127.76261601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9664
total energy-change (2. order) :-0.3044916E-06 (-0.4134031E-06)
number of electron 160.0000190 magnetization
augmentation part -15.3883241 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2115.97473952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96286267
PAW double counting = 16095.54240283 -15986.22023180
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.76659537
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76261631 eV
energy without entropy = -127.76261631 energy(sigma->0) = -127.76261631
--------------------------------------------------------------------------------------------------------
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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16 -80.3317 17 -34.9973 18 -35.0374 19 -35.0415 20 -35.0011
E-fermi : 3.9328 XC(G=0): -9.4178 alpha+bet :-11.1188
Fermi energy: 3.9327704017
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124 11.4693 0.00000
125 11.7458 0.00000
126 11.7494 0.00000
127 11.9006 0.00000
128 11.9066 0.00000
k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
1 -45.3183 2.00000
2 -45.3178 2.00000
3 -45.3172 2.00000
4 -45.3128 2.00000
5 -23.3699 2.00000
6 -23.3696 2.00000
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19 -22.7927 2.00000
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24 -8.6262 2.00000
25 -8.4721 2.00000
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29 -8.1462 2.00000
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31 -8.0960 2.00000
32 -8.0830 2.00000
33 -7.5054 2.00000
34 -7.5009 2.00000
35 -7.4003 2.00000
36 -7.3715 2.00000
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39 -7.1515 2.00000
40 -7.1232 2.00000
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56 1.1450 2.00000
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58 1.1921 2.00000
59 1.2581 2.00000
60 1.2774 2.00000
61 1.4355 2.00000
62 1.4661 2.00000
63 1.4979 2.00000
64 1.5124 2.00000
65 1.8408 2.00000
66 1.8527 2.00000
67 2.1650 2.00000
68 2.1984 2.00000
69 2.6021 2.00000
70 2.6167 2.00000
71 2.6827 2.00000
72 2.7100 2.00000
73 2.7917 2.00000
74 2.7972 2.00000
75 2.9710 2.00000
76 2.9810 2.00000
77 3.0718 2.00000
78 3.0766 2.00000
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80 3.4288 2.00000
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83 6.0947 0.00000
84 6.1017 0.00000
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86 6.1784 0.00000
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93 7.7073 0.00000
94 7.7254 0.00000
95 7.9851 0.00000
96 7.9876 0.00000
97 8.2265 0.00000
98 8.2375 0.00000
99 8.5097 0.00000
100 8.5233 0.00000
101 8.7478 0.00000
102 8.7542 0.00000
103 8.8466 0.00000
104 8.8614 0.00000
105 9.0774 0.00000
106 9.0781 0.00000
107 9.3395 0.00000
108 9.3486 0.00000
109 9.4584 0.00000
110 9.4677 0.00000
111 9.5538 0.00000
112 9.5672 0.00000
113 9.8547 0.00000
114 9.8683 0.00000
115 10.0504 0.00000
116 10.0551 0.00000
117 10.2198 0.00000
118 10.2276 0.00000
119 10.3996 0.00000
120 10.4008 0.00000
121 11.1484 0.00000
122 11.1766 0.00000
123 11.4468 0.00000
124 11.4693 0.00000
125 11.7450 0.00000
126 11.7522 0.00000
127 11.9026 0.00000
128 11.9058 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3184 2.00000
2 -45.3178 2.00000
3 -45.3173 2.00000
4 -45.3128 2.00000
5 -23.3702 2.00000
6 -23.3699 2.00000
7 -23.3673 2.00000
8 -23.3670 2.00000
9 -23.3662 2.00000
10 -23.3641 2.00000
11 -23.3603 2.00000
12 -23.3595 2.00000
13 -23.3478 2.00000
14 -23.3473 2.00000
15 -23.3460 2.00000
16 -23.3437 2.00000
17 -22.8338 2.00000
18 -22.8299 2.00000
19 -22.7924 2.00000
20 -22.7889 2.00000
21 -8.8801 2.00000
22 -8.8677 2.00000
23 -8.6772 2.00000
24 -8.6696 2.00000
25 -8.4202 2.00000
26 -8.4195 2.00000
27 -8.2430 2.00000
28 -8.2423 2.00000
29 -8.0722 2.00000
30 -8.0625 2.00000
31 -8.0232 2.00000
32 -8.0143 2.00000
33 -7.5783 2.00000
34 -7.5677 2.00000
35 -7.4702 2.00000
36 -7.4626 2.00000
37 -7.2623 2.00000
38 -7.2573 2.00000
39 -7.1443 2.00000
40 -7.1388 2.00000
41 -6.9264 2.00000
42 -6.9133 2.00000
43 -6.9049 2.00000
44 -6.8739 2.00000
45 -0.1435 2.00000
46 -0.1407 2.00000
47 0.0011 2.00000
48 0.0020 2.00000
49 0.3759 2.00000
50 0.3771 2.00000
51 0.5266 2.00000
52 0.5414 2.00000
53 0.9809 2.00000
54 0.9825 2.00000
55 1.0145 2.00000
56 1.0270 2.00000
57 1.2809 2.00000
58 1.2837 2.00000
59 1.4141 2.00000
60 1.4161 2.00000
61 1.6577 2.00000
62 1.6621 2.00000
63 1.8139 2.00000
64 1.8186 2.00000
65 1.9309 2.00000
66 1.9361 2.00000
67 2.2136 2.00000
68 2.2179 2.00000
69 2.3101 2.00000
70 2.3135 2.00000
71 2.5119 2.00000
72 2.5132 2.00000
73 2.8258 2.00000
74 2.8314 2.00000
75 2.8525 2.00000
76 2.8567 2.00000
77 2.9739 2.00000
78 2.9766 2.00000
79 3.4513 2.00000
80 3.4534 2.00000
81 5.3301 0.00000
82 5.3312 0.00000
83 6.1022 0.00000
84 6.1075 0.00000
85 6.1286 0.00000
86 6.1322 0.00000
87 6.2643 0.00000
88 6.2702 0.00000
89 6.6718 0.00000
90 6.6760 0.00000
91 6.7546 0.00000
92 6.7620 0.00000
93 7.5960 0.00000
94 7.5973 0.00000
95 7.7891 0.00000
96 7.7919 0.00000
97 8.4389 0.00000
98 8.4550 0.00000
99 8.5837 0.00000
100 8.5908 0.00000
101 8.7955 0.00000
102 8.8085 0.00000
103 9.0094 0.00000
104 9.0129 0.00000
105 9.1779 0.00000
106 9.1790 0.00000
107 9.3051 0.00000
108 9.3153 0.00000
109 9.3437 0.00000
110 9.3515 0.00000
111 9.8054 0.00000
112 9.8143 0.00000
113 10.0210 0.00000
114 10.0248 0.00000
115 10.1327 0.00000
116 10.1469 0.00000
117 10.3741 0.00000
118 10.3767 0.00000
119 10.4571 0.00000
120 10.4745 0.00000
121 11.3994 0.00000
122 11.4077 0.00000
123 11.4500 0.00000
124 11.4651 0.00000
125 11.4952 0.00000
126 11.5111 0.00000
127 11.7726 0.00000
128 11.7832 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
39.530 45.397 -0.001 -0.002 0.002 -0.002 -0.002 0.002
45.397 52.138 -0.002 -0.002 0.002 -0.002 -0.003 0.003
-0.001 -0.002 8.262 -0.000 -0.000 11.200 -0.001 -0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.001 11.205 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.205
-0.002 -0.002 11.200 -0.001 -0.000 15.202 -0.001 -0.000
-0.002 -0.003 -0.001 11.205 0.005 -0.001 15.208 0.006
0.002 0.003 -0.000 0.005 11.205 -0.000 0.006 15.209
total augmentation occupancy for first ion, spin component: 1
9.155 -4.924 -0.129 -0.253 0.130 0.050 0.101 -0.047
-4.924 3.026 0.114 0.220 -0.116 -0.041 -0.080 0.039
-0.129 0.114 3.790 -0.003 -0.032 -1.053 0.011 0.014
-0.253 0.220 -0.003 4.339 0.553 0.011 -1.354 -0.303
0.130 -0.116 -0.032 0.553 4.356 0.014 -0.303 -1.364
0.050 -0.041 -1.053 0.011 0.014 0.314 -0.005 -0.007
0.101 -0.080 0.011 -1.354 -0.303 -0.005 0.450 0.137
-0.047 0.039 0.014 -0.303 -1.364 -0.007 0.137 0.455
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3052.02305 -2953.12979 -3035.03768 -0.06293 0.54755 -0.01393
Hartree 686.23411 738.87082 690.87087 -0.01532 0.18926 -0.00758
E(xc) -591.87699 -591.70244 -591.82812 -0.00014 0.00108 -0.00012
Local -509.09588 -660.95977 -530.38947 0.07404 -0.73867 0.02573
n-local 708.31527 709.69881 709.47075 0.00058 -0.00337 0.00050
augment -226.22090 -226.22833 -226.50789 -0.00047 0.00443 -0.00025
Kinetic 2417.40703 2416.51141 2415.85135 -0.00099 0.04027 -0.00474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9972826 -1.6761795 -2.3070608 -0.0052308 0.0405385 -0.0003894
in kB -6.3000332 -5.2871769 -7.2771672 -0.0164996 0.1278708 -0.0012283
external PRESSURE = -6.2881258 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
-----------------------------------------------------------------------------------------------
0.122E+02 -.112E+02 -.189E+02 -.125E+02 0.113E+02 0.190E+02 0.255E+00 -.180E+00 -.125E+00 0.327E-03 -.192E-03 0.999E-04
-.122E+02 0.141E+02 -.189E+02 0.125E+02 -.144E+02 0.190E+02 -.254E+00 0.327E+00 -.123E+00 0.113E-03 0.246E-03 -.331E-03
-.133E+02 -.163E+02 0.176E+02 0.135E+02 0.166E+02 -.177E+02 -.212E+00 -.328E+00 0.160E+00 0.160E-03 -.272E-03 0.378E-03
0.134E+02 0.893E+01 0.181E+02 -.136E+02 -.910E+01 -.182E+02 0.213E+00 0.179E+00 0.129E+00 0.405E-03 0.162E-03 -.167E-03
-.124E+02 0.141E+02 0.188E+02 0.127E+02 -.144E+02 -.188E+02 -.251E+00 0.322E+00 0.962E-01 -.335E-03 0.246E-03 -.988E-04
0.125E+02 -.112E+02 0.188E+02 -.127E+02 0.113E+02 -.188E+02 0.255E+00 -.175E+00 0.949E-01 -.109E-03 -.189E-03 0.329E-03
0.115E+02 0.888E+01 -.199E+02 -.118E+02 -.905E+01 0.200E+02 0.284E+00 0.181E+00 -.761E-01 -.181E-03 0.165E-03 -.397E-03
-.111E+02 -.162E+02 -.198E+02 0.114E+02 0.165E+02 0.198E+02 -.311E+00 -.328E+00 -.810E-01 -.375E-03 -.272E-03 0.146E-03
-.127E+02 0.763E+01 -.281E+02 0.128E+02 -.731E+01 0.284E+02 -.538E-01 -.360E+00 -.356E+00 0.720E-04 -.275E-03 -.445E-04
0.126E+02 0.132E+00 -.299E+02 -.126E+02 -.129E+00 0.301E+02 0.561E-01 -.649E-03 -.255E+00 -.656E-04 -.347E-03 -.107E-04
0.123E+02 0.815E+01 0.321E+02 -.124E+02 -.776E+01 -.323E+02 0.567E-01 -.512E+00 0.108E+00 -.682E-04 0.453E-03 0.572E-04
-.125E+02 0.175E+00 0.302E+02 0.126E+02 -.173E+00 -.304E+02 -.525E-01 0.116E-02 0.244E+00 0.672E-04 0.364E-03 0.488E-04
0.895E+00 -.143E+02 0.636E+00 -.920E+00 0.142E+02 -.642E+00 -.766E-02 0.584E+00 0.141E-02 -.638E-05 -.694E-04 -.382E-04
0.185E-01 -.265E+01 0.128E+00 -.320E-13 0.265E+01 -.488E-13 -.898E-02 0.765E-02 -.552E-01 0.134E-04 -.110E-03 0.648E-04
-.111E-01 0.419E+01 0.914E-01 -.320E-13 -.472E+01 0.437E-13 0.337E-02 0.161E+00 -.275E-01 0.279E-05 0.182E-04 -.632E-05
0.132E-02 0.209E+01 0.195E-01 0.178E-13 -.208E+01 -.506E-13 -.612E-03 -.855E-02 -.126E-01 0.911E-05 0.717E-04 0.325E-04
0.318E+02 0.907E+00 0.127E+02 -.314E+02 -.915E+00 -.127E+02 -.361E+00 0.678E-03 -.450E-01 -.141E-03 0.768E-05 -.182E-03
-.323E+02 0.857E+00 0.129E+02 0.320E+02 -.864E+00 -.128E+02 0.345E+00 -.249E-02 -.916E-01 0.125E-03 0.616E-05 -.249E-03
-.313E+02 0.814E+00 -.132E+02 0.309E+02 -.818E+00 0.131E+02 0.398E+00 -.281E-02 0.124E+00 0.112E-03 0.295E-05 0.225E-03
0.308E+02 0.948E+00 -.130E+02 -.303E+02 -.959E+00 0.130E+02 -.410E+00 0.592E-03 0.739E-01 -.115E-03 0.796E-05 0.180E-03
-----------------------------------------------------------------------------------------------
0.584E-01 0.133E+00 0.217E+00 -.107E-13 -.498E-13 0.107E-13 -.584E-01 -.133E+00 -.217E+00 0.835E-05 0.243E-04 0.359E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.015605 0.002829 -0.025704
2.07020 4.67217 2.03869 -0.016278 0.076298 -0.025347
5.65357 0.34851 1.49040 -0.012479 -0.065055 0.011170
5.09654 9.69285 5.01949 0.017667 0.007615 0.010989
5.65357 4.67217 1.49040 -0.023930 0.075204 0.005514
5.09654 5.36919 5.01949 0.024747 0.003996 0.004138
1.51317 9.69285 5.56779 0.022645 0.007600 -0.025278
2.07020 0.34851 2.03869 -0.028433 -0.064771 -0.014535
7.11856 2.51034 3.98833 0.008271 -0.040115 -0.043207
3.63155 7.53102 0.45924 -0.007083 0.001292 -0.008892
0.04818 7.53102 3.06986 -0.009880 -0.121234 -0.033550
3.53519 2.51034 6.59895 0.011909 0.003558 0.013738
0.00000 9.98136 3.52909 -0.032310 0.519746 -0.004576
3.58337 0.00000 0.00000 0.009513 0.002141 0.073345
0.00000 5.02068 3.52909 -0.007680 -0.370748 0.063965
3.58337 5.02068 0.00000 0.000723 -0.005013 0.006920
0.35256 2.51034 0.08055 0.003508 -0.007411 -0.019544
3.23081 7.53102 3.60964 0.011522 -0.009249 -0.013069
6.81418 7.53102 6.97764 -0.030817 -0.006596 0.008834
3.93593 2.51034 3.44855 0.042780 -0.010086 0.015089
-----------------------------------------------------------------------------------
total drift: -0.000036 0.000209 0.000014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7626163123 eV
energy without entropy= -127.7626163123 energy(sigma->0) = -127.76261631
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -652.23296869 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.82469320 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.19583990 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57272910 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91963380 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89114431 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95829938 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.94972307 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93529431 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93728185 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93411707 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93288805 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93268311 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93211141 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93162846 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93221778 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93140231 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -644.39979778 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.87185144 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.66962076 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07130350 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36107139 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40609953 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41544613 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41775009 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41820560 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41844550 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41843436 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41854763 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41848804 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41857059 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41849812 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41858667 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41850847 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -652.10840319 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.91019095 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.63793968 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.96826025 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24743437 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29447829 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.30005835 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29482324 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29728759 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29844492 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29921144 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29916822 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29901343 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29887043 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29898064 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29886812 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29898711 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 = -11.80191791
---------------------------------------------------
free energy TOTEN = -11.80191791 eV
energy without entropy = -11.80191791
----------------------------------------- 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 = -13.41218648
---------------------------------------------------
free energy TOTEN = -13.41218648 eV
energy without entropy = -13.41218648
----------------------------------------- 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 = -13.46857638
---------------------------------------------------
free energy TOTEN = -13.46857638 eV
energy without entropy = -13.46857638
----------------------------------------- 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 = -13.47598904
---------------------------------------------------
free energy TOTEN = -13.47598904 eV
energy without entropy = -13.47598904
----------------------------------------- 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 = -13.47712633
---------------------------------------------------
free energy TOTEN = -13.47712633 eV
energy without entropy = -13.47712633
----------------------------------------- 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 = -13.47729287
---------------------------------------------------
free energy TOTEN = -13.47729287 eV
energy without entropy = -13.47729287
----------------------------------------- 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 = -13.47732280
---------------------------------------------------
free energy TOTEN = -13.47732280 eV
energy without entropy = -13.47732280
----------------------------------------- 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 = -13.47732907
---------------------------------------------------
free energy TOTEN = -13.47732907 eV
energy without entropy = -13.47732907
----------------------------------------- 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 = -13.47733082
---------------------------------------------------
free energy TOTEN = -13.47733082 eV
energy without entropy = -13.47733082
----------------------------------------- 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 = -13.47733124
---------------------------------------------------
free energy TOTEN = -13.47733124 eV
energy without entropy = -13.47733124
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.955 0.000 0.001
dielectric tensor component 1 : 10.603 0.000 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.75976160
---------------------------------------------------
free energy TOTEN = -11.75976160 eV
energy without entropy = -11.75976160
----------------------------------------- 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 = -13.12272745
---------------------------------------------------
free energy TOTEN = -13.12272745 eV
energy without entropy = -13.12272745
----------------------------------------- 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 = -13.17058096
---------------------------------------------------
free energy TOTEN = -13.17058096 eV
energy without entropy = -13.17058096
----------------------------------------- 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 = -13.17731843
---------------------------------------------------
free energy TOTEN = -13.17731843 eV
energy without entropy = -13.17731843
----------------------------------------- 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 = -13.17827611
---------------------------------------------------
free energy TOTEN = -13.17827611 eV
energy without entropy = -13.17827611
----------------------------------------- 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 = -13.17844170
---------------------------------------------------
free energy TOTEN = -13.17844170 eV
energy without entropy = -13.17844170
----------------------------------------- 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 = -13.17847503
---------------------------------------------------
free energy TOTEN = -13.17847503 eV
energy without entropy = -13.17847503
----------------------------------------- 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 = -13.17848269
---------------------------------------------------
free energy TOTEN = -13.17848269 eV
energy without entropy = -13.17848269
----------------------------------------- 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 = -13.17848487
---------------------------------------------------
free energy TOTEN = -13.17848487 eV
energy without entropy = -13.17848487
----------------------------------------- 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 = -13.17848552
---------------------------------------------------
free energy TOTEN = -13.17848552 eV
energy without entropy = -13.17848552
----------------------------------------- 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 = -13.17848571
---------------------------------------------------
free energy TOTEN = -13.17848571 eV
energy without entropy = -13.17848571
----------------------------------------- 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 = -13.17848578
---------------------------------------------------
free energy TOTEN = -13.17848578 eV
energy without entropy = -13.17848578
----------------------------------------- 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 = -13.17848580
---------------------------------------------------
free energy TOTEN = -13.17848580 eV
energy without entropy = -13.17848580
----------------------------------------- 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 = -13.17848581
---------------------------------------------------
free energy TOTEN = -13.17848581 eV
energy without entropy = -13.17848581
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 26.357 0.005
dielectric tensor component 2 : -0.000 10.390 0.002
--------------------------------------------------------------------------------------------------------
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 = -11.41626140
---------------------------------------------------
free energy TOTEN = -11.41626140 eV
energy without entropy = -11.41626140
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.98293076
---------------------------------------------------
free energy TOTEN = -12.98293076 eV
energy without entropy = -12.98293076
----------------------------------------- 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 = -13.03545557
---------------------------------------------------
free energy TOTEN = -13.03545557 eV
energy without entropy = -13.03545557
----------------------------------------- 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 = -13.04210828
---------------------------------------------------
free energy TOTEN = -13.04210828 eV
energy without entropy = -13.04210828
----------------------------------------- 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 = -13.04313124
---------------------------------------------------
free energy TOTEN = -13.04313124 eV
energy without entropy = -13.04313124
----------------------------------------- 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 = -13.04329120
---------------------------------------------------
free energy TOTEN = -13.04329120 eV
energy without entropy = -13.04329120
----------------------------------------- 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 = -13.04332020
---------------------------------------------------
free energy TOTEN = -13.04332020 eV
energy without entropy = -13.04332020
----------------------------------------- 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 = -13.04332702
---------------------------------------------------
free energy TOTEN = -13.04332702 eV
energy without entropy = -13.04332702
----------------------------------------- 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 = -13.04332879
---------------------------------------------------
free energy TOTEN = -13.04332879 eV
energy without entropy = -13.04332879
----------------------------------------- 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 = -13.04332931
---------------------------------------------------
free energy TOTEN = -13.04332931 eV
energy without entropy = -13.04332931
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.04332944
---------------------------------------------------
free energy TOTEN = -13.04332944 eV
energy without entropy = -13.04332944
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.04332948
---------------------------------------------------
free energy TOTEN = -13.04332948 eV
energy without entropy = -13.04332948
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.001 0.005 26.087
dielectric tensor component 3 : 0.000 0.002 10.293
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.602665 -0.000011 0.000266
0.000013 10.389742 0.001822
0.000212 0.001819 10.293443
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.80191791
---------------------------------------------------
free energy TOTEN = -11.80191791 eV
energy without entropy = -11.80191791
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60295E+00 rms(broyden)= 0.60264E+00
rms(prec ) = 0.78995E+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 = -13.41218648
---------------------------------------------------
free energy TOTEN = -13.41218648 eV
energy without entropy = -13.41218648
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30121E+00 rms(broyden)= 0.30118E+00
rms(prec ) = 0.37788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7784
1.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34543069
-V(xc)+E(xc) XCENC = 0.24837709
PAW double counting = 1.41440161 -1.41491411
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.45252539
---------------------------------------------------
free energy TOTEN = -12.55009149 eV
energy without entropy = -12.55009149
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10337E+00 rms(broyden)= 0.10331E+00
rms(prec ) = 0.12175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0090
1.5897 2.4283
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07596694
-V(xc)+E(xc) XCENC = 0.91829011
PAW double counting = 4.63775134 -4.63548073
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05074544
---------------------------------------------------
free energy TOTEN = -12.20615166 eV
energy without entropy = -12.20615166
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22825E-01 rms(broyden)= 0.22780E-01
rms(prec ) = 0.27288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
1.0033 1.7249 2.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23641183
-V(xc)+E(xc) XCENC = 1.28809200
PAW double counting = 5.73394539 -5.72827086
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15479827
---------------------------------------------------
free energy TOTEN = -12.09744358 eV
energy without entropy = -12.09744358
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12972E-01 rms(broyden)= 0.12926E-01
rms(prec ) = 0.14792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7390
2.6954 0.9967 1.8255 1.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27120657
-V(xc)+E(xc) XCENC = 1.33861023
PAW double counting = 5.58240053 -5.57673615
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15732175
---------------------------------------------------
free energy TOTEN = -12.08425371 eV
energy without entropy = -12.08425371
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59434E-02 rms(broyden)= 0.59186E-02
rms(prec ) = 0.62170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
2.6167 2.5365 1.5030 1.1912 0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29984848
-V(xc)+E(xc) XCENC = 1.39631482
PAW double counting = 5.47587498 -5.47006877
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16985121
---------------------------------------------------
free energy TOTEN = -12.06757867 eV
energy without entropy = -12.06757867
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13477E-02 rms(broyden)= 0.13206E-02
rms(prec ) = 0.15101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7264
2.9777 2.3561 1.5831 1.5831 1.0251 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30296487
-V(xc)+E(xc) XCENC = 1.40230844
PAW double counting = 5.35278323 -5.34711648
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17144886
---------------------------------------------------
free energy TOTEN = -12.06643854 eV
energy without entropy = -12.06643854
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57833E-03 rms(broyden)= 0.56572E-03
rms(prec ) = 0.63149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7395
3.2810 2.6474 1.7922 1.3215 1.3215 0.9549 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30533879
-V(xc)+E(xc) XCENC = 1.40685233
PAW double counting = 5.34337234 -5.33771959
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17223533
---------------------------------------------------
free energy TOTEN = -12.06506903 eV
energy without entropy = -12.06506903
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59775E-03 rms(broyden)= 0.59525E-03
rms(prec ) = 0.63396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
3.1498 2.6319 2.1811 1.4773 1.4773 1.0080 0.9844 0.7205
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30589545
-V(xc)+E(xc) XCENC = 1.40746335
PAW double counting = 5.33074650 -5.32511751
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17214252
---------------------------------------------------
free energy TOTEN = -12.06494563 eV
energy without entropy = -12.06494563
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16616E-03 rms(broyden)= 0.16447E-03
rms(prec ) = 0.17664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7360
3.5103 2.7012 2.5076 1.6998 1.3922 1.2363 1.0019 0.8667 0.7084
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30560650
-V(xc)+E(xc) XCENC = 1.40722293
PAW double counting = 5.34037405 -5.33473875
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17225860
---------------------------------------------------
free energy TOTEN = -12.06500688 eV
energy without entropy = -12.06500688
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.97923E-04 rms(broyden)= 0.97418E-04
rms(prec ) = 0.99413E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
3.4011 2.7460 2.6006 1.6341 1.6341 1.2603 1.0709 0.9143 0.9143 0.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30556125
-V(xc)+E(xc) XCENC = 1.40732607
PAW double counting = 5.34309529 -5.33745931
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17238134
---------------------------------------------------
free energy TOTEN = -12.06498055 eV
energy without entropy = -12.06498055
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30474E-04 rms(broyden)= 0.30180E-04
rms(prec ) = 0.33513E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
3.4658 2.8155 2.5231 1.7998 1.6799 1.3458 1.2026 0.9750 0.9750 0.7783
0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30553808
-V(xc)+E(xc) XCENC = 1.40725472
PAW double counting = 5.34486443 -5.33922806
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17235176
---------------------------------------------------
free energy TOTEN = -12.06499876 eV
energy without entropy = -12.06499876
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28945E-04 rms(broyden)= 0.28893E-04
rms(prec ) = 0.29589E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
3.8762 2.8773 2.6423 2.1077 1.6480 1.3654 1.1851 1.0215 1.0215 0.8611
0.7175 0.5787
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30551575
-V(xc)+E(xc) XCENC = 1.40724895
PAW double counting = 5.34511926 -5.33948319
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237008
---------------------------------------------------
free energy TOTEN = -12.06500080 eV
energy without entropy = -12.06500080
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.75850E-05 rms(broyden)= 0.75344E-05
rms(prec ) = 0.80558E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
3.8043 3.0066 2.6497 2.3047 1.7697 1.4393 1.3124 1.1546 0.9545 0.9545
0.7988 0.6786 0.4849
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30551257
-V(xc)+E(xc) XCENC = 1.40725687
PAW double counting = 5.34578329 -5.34014727
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237868
---------------------------------------------------
free energy TOTEN = -12.06499836 eV
energy without entropy = -12.06499836
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28114E-05 rms(broyden)= 0.27955E-05
rms(prec ) = 0.29297E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5971
3.6812 3.0105 2.6860 2.3985 1.7760 1.5301 1.3710 1.1813 1.0151 1.0151
0.8632 0.7594 0.6478 0.4238
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550999
-V(xc)+E(xc) XCENC = 1.40725059
PAW double counting = 5.34582413 -5.34018822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237630
---------------------------------------------------
free energy TOTEN = -12.06499978 eV
energy without entropy = -12.06499978
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36396E-05 rms(broyden)= 0.36344E-05
rms(prec ) = 0.37908E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
3.7633 3.0062 2.6834 2.4642 1.7926 1.5830 1.4340 1.2140 1.0625 0.9609
0.8876 0.7511 0.6607 0.5490 0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550937
-V(xc)+E(xc) XCENC = 1.40724915
PAW double counting = 5.34578329 -5.34014741
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237631
---------------------------------------------------
free energy TOTEN = -12.06500065 eV
energy without entropy = -12.06500065
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26564E-05 rms(broyden)= 0.26534E-05
rms(prec ) = 0.27299E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
3.8853 3.0433 2.6929 2.4277 1.8412 1.6756 1.3711 1.2789 1.0246 1.0246
0.8489 0.6948 0.7364 0.7364 0.4852 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550954
-V(xc)+E(xc) XCENC = 1.40724987
PAW double counting = 5.34579132 -5.34015547
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237661
---------------------------------------------------
free energy TOTEN = -12.06500043 eV
energy without entropy = -12.06500043
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32206E-05 rms(broyden)= 0.32170E-05
rms(prec ) = 0.32693E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
3.9460 3.0702 2.6945 2.5122 1.9687 1.6801 1.3319 1.3319 1.0212 1.0212
0.7444 0.7444 0.8518 0.7499 0.6451 0.4439 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550935
-V(xc)+E(xc) XCENC = 1.40725025
PAW double counting = 5.34580975 -5.34017390
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237715
---------------------------------------------------
free energy TOTEN = -12.06500040 eV
energy without entropy = -12.06500040
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20791E-05 rms(broyden)= 0.20774E-05
rms(prec ) = 0.20971E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
3.9897 3.0773 2.7161 2.5226 2.0002 1.6958 1.3406 1.3406 1.0308 1.0235
0.8037 0.8037 0.8520 0.7635 0.6631 0.5757 0.3967 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550932
-V(xc)+E(xc) XCENC = 1.40725047
PAW double counting = 5.34580795 -5.34017213
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237718
---------------------------------------------------
free energy TOTEN = -12.06500020 eV
energy without entropy = -12.06500020
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28358E-05 rms(broyden)= 0.28339E-05
rms(prec ) = 0.28684E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
3.9577 3.1085 2.7322 2.5525 2.0804 1.7187 1.3638 1.3638 1.0347 1.0347
0.8601 0.8142 0.8142 0.7360 0.6074 0.5247 0.5247 0.3717 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550936
-V(xc)+E(xc) XCENC = 1.40725059
PAW double counting = 5.34580670 -5.34017087
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237708
---------------------------------------------------
free energy TOTEN = -12.06500003 eV
energy without entropy = -12.06500003
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22923E-05 rms(broyden)= 0.22896E-05
rms(prec ) = 0.23104E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
4.0481 3.1135 2.7407 2.5510 2.1975 1.7195 1.3677 1.3677 1.0421 1.0176
0.8544 0.7467 0.7467 0.7312 0.5290 0.5290 0.5870 0.4220 0.1730 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550932
-V(xc)+E(xc) XCENC = 1.40725051
PAW double counting = 5.34580118 -5.34016536
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237750
---------------------------------------------------
free energy TOTEN = -12.06500049 eV
energy without entropy = -12.06500049
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27100E-05 rms(broyden)= 0.27085E-05
rms(prec ) = 0.27410E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
4.0502 3.1186 2.7435 2.5589 2.2014 1.7183 1.3668 1.3668 1.0305 1.0305
0.8537 0.7460 0.7460 0.7318 0.5816 0.4716 0.4716 0.3859 0.1137 0.2052
0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550936
-V(xc)+E(xc) XCENC = 1.40725069
PAW double counting = 5.34580398 -5.34016816
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237737
---------------------------------------------------
free energy TOTEN = -12.06500023 eV
energy without entropy = -12.06500023
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23430E-05 rms(broyden)= 0.23414E-05
rms(prec ) = 0.23756E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
4.0527 3.1185 2.7444 2.5611 2.1974 1.7196 1.3675 1.3675 1.0311 1.0311
0.8548 0.7317 0.7444 0.7444 0.5806 0.4638 0.4638 0.3881 0.0294 0.1233
0.2137 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550935
-V(xc)+E(xc) XCENC = 1.40725068
PAW double counting = 5.34580388 -5.34016808
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237738
---------------------------------------------------
free energy TOTEN = -12.06500026 eV
energy without entropy = -12.06500026
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27109E-05 rms(broyden)= 0.27095E-05
rms(prec ) = 0.27447E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
4.0542 3.1198 2.7444 2.5668 2.1950 1.7200 1.3674 1.3674 1.0317 1.0317
0.8556 0.7332 0.7407 0.7407 0.5841 0.4720 0.4720 0.3879 0.0662 0.0662
0.0621 0.1941 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550935
-V(xc)+E(xc) XCENC = 1.40725068
PAW double counting = 5.34580405 -5.34016824
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237717
---------------------------------------------------
free energy TOTEN = -12.06500002 eV
energy without entropy = -12.06500002
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24012E-05 rms(broyden)= 0.24006E-05
rms(prec ) = 0.24333E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
4.0653 3.1193 2.7440 2.5650 2.2018 1.7187 1.3675 1.3675 1.0308 1.0308
0.8536 0.7309 0.7412 0.7412 0.5780 0.4851 0.4851 0.4021 0.0882 0.0882
0.0307 0.1899 0.2650 0.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550934
-V(xc)+E(xc) XCENC = 1.40725068
PAW double counting = 5.34580384 -5.34016801
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237739
---------------------------------------------------
free energy TOTEN = -12.06500024 eV
energy without entropy = -12.06500024
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26715E-05 rms(broyden)= 0.26707E-05
rms(prec ) = 0.27020E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0895
4.0357 3.1105 2.7616 2.5476 2.2194 1.7233 1.3692 1.3692 1.0555 1.0067
0.8555 0.7426 0.7426 0.7388 0.6063 0.3969 0.3969 0.1296 0.1296 0.4268
0.3700 0.0309 0.1365 0.1365 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550936
-V(xc)+E(xc) XCENC = 1.40725072
PAW double counting = 5.34580448 -5.34016868
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237716
---------------------------------------------------
free energy TOTEN = -12.06500000 eV
energy without entropy = -12.06500000
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24022E-05 rms(broyden)= 0.24003E-05
rms(prec ) = 0.24258E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
4.0094 3.1134 2.7760 2.5300 2.2256 1.7226 1.3700 1.3700 1.0576 1.0047
0.8582 0.7581 0.7581 0.7387 0.6118 0.3980 0.3804 0.3804 0.1562 0.1562
0.2592 0.2592 0.0305 0.1120 0.2012 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550939
-V(xc)+E(xc) XCENC = 1.40725068
PAW double counting = 5.34580211 -5.34016630
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237768
---------------------------------------------------
free energy TOTEN = -12.06500057 eV
energy without entropy = -12.06500057
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25609E-05 rms(broyden)= 0.25599E-05
rms(prec ) = 0.25874E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
4.0085 3.1145 2.7781 2.5262 2.2290 1.7221 1.3703 1.3703 1.0578 1.0039
0.8577 0.7596 0.7596 0.7375 0.6098 0.4010 0.3992 0.3992 0.1638 0.1638
0.2340 0.2340 0.2127 0.0580 0.1027 0.1644 0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550941
-V(xc)+E(xc) XCENC = 1.40725066
PAW double counting = 5.34580131 -5.34016550
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17237712
---------------------------------------------------
free energy TOTEN = -12.06500006 eV
energy without entropy = -12.06500006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.173 0.000 0.001
dielectric tensor component 1 : 9.968 0.000 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.01041 -0.16158 -0.20733 ( 0.00017 0.01416 0.01821)
-0.16158 -0.00713 -0.00455 ( 0.01416 -0.00068 0.00116)
-0.20734 -0.00453 0.01610 ( 0.01821 0.00116 -0.00240)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00033 -0.00510 -0.00654
-0.00510 -0.00022 -0.00014
-0.00654 -0.00014 0.00051
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.40252 0.06534 -2.13487 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 -4.39982 0.06685 2.12103 ( 0.82157 6.00000)
5.65357 0.34851 1.49040 -4.39504 -0.00360 -2.10783 ( 0.82147 6.00000)
5.09654 9.69285 5.01949 -4.41163 0.00997 2.13513 ( 0.82160 6.00000)
5.65357 4.67217 1.49040 -4.39340 0.03274 -2.12179 ( 0.82156 6.00000)
5.09654 5.36919 5.01949 -4.39506 0.03067 2.13608 ( 0.82153 6.00000)
1.51317 9.69285 5.56779 -4.39752 -0.10025 -2.14357 ( 0.82161 6.00000)
2.07020 0.34851 2.03869 -4.37423 -0.10262 2.11702 ( 0.82149 6.00000)
7.11856 2.51034 3.98833 -2.00247 -0.00859 -0.20671 ( 0.82182 6.00000)
3.63155 7.53102 0.45924 -1.96671 -0.00316 0.20286 ( 0.82228 6.00000)
0.04818 7.53102 3.06986 -1.91230 0.00850 -0.19900 ( 0.82302 6.00000)
3.53519 2.51034 6.59895 -1.95302 0.00319 0.20188 ( 0.82229 6.00000)
0.00000 9.98136 3.52909 8.00768 -0.03634 0.66396 ( -0.29133 12.00000)
3.58337 0.00000 0.00000 8.02282 -0.03700 -0.66417 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 8.02755 0.03702 0.66566 ( -0.29213 12.00000)
3.58337 5.02068 0.00000 8.02745 0.03730 -0.66535 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 2.68665 0.00188 -0.20028 ( 1.67367 10.00000)
3.23081 7.53102 3.60964 2.67205 0.00629 0.20508 ( 1.67378 10.00000)
6.81418 7.53102 6.97764 2.70134 -0.00216 -0.21100 ( 1.67359 10.00000)
3.93593 2.51034 3.44855 2.71021 -0.00595 0.20583 ( 1.67349 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14795 0.00010 -0.00004
--------------------------------------------------------------------------------------------------------
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 = -11.75976160
---------------------------------------------------
free energy TOTEN = -11.75976160 eV
energy without entropy = -11.75976160
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60414E+00 rms(broyden)= 0.60359E+00
rms(prec ) = 0.79715E+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 = -13.12272745
---------------------------------------------------
free energy TOTEN = -13.12272745 eV
energy without entropy = -13.12272745
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30223E+00 rms(broyden)= 0.30214E+00
rms(prec ) = 0.37871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
1.7357
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35393321
-V(xc)+E(xc) XCENC = 0.24933746
PAW double counting = 1.41526166 -1.41576591
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.04892265
---------------------------------------------------
free energy TOTEN = -12.15402264 eV
energy without entropy = -12.15402264
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10717E+00 rms(broyden)= 0.10707E+00
rms(prec ) = 0.12603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
1.3832 2.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.05457773
-V(xc)+E(xc) XCENC = 0.88810405
PAW double counting = 4.67273272 -4.67058361
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.71702369
---------------------------------------------------
free energy TOTEN = -11.88134827 eV
energy without entropy = -11.88134827
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38971E-01 rms(broyden)= 0.38912E-01
rms(prec ) = 0.46699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6238
0.9530 2.2636 1.6547
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.20030036
-V(xc)+E(xc) XCENC = 1.17763885
PAW double counting = 5.69464151 -5.68998413
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.73508519
---------------------------------------------------
free energy TOTEN = -11.75308933 eV
energy without entropy = -11.75308933
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16646E-01 rms(broyden)= 0.16600E-01
rms(prec ) = 0.18608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6084
2.0993 2.0993 0.8977 1.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26902179
-V(xc)+E(xc) XCENC = 1.32176923
PAW double counting = 5.83336985 -5.82775363
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79983259
---------------------------------------------------
free energy TOTEN = -11.74146893 eV
energy without entropy = -11.74146893
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.74170E-02 rms(broyden)= 0.73885E-02
rms(prec ) = 0.84163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6444
2.7954 2.0485 1.4043 1.1621 0.8116
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28949616
-V(xc)+E(xc) XCENC = 1.35876962
PAW double counting = 5.61268246 -5.60709139
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79925513
---------------------------------------------------
free energy TOTEN = -11.72439060 eV
energy without entropy = -11.72439060
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28990E-02 rms(broyden)= 0.28882E-02
rms(prec ) = 0.30843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
2.8490 2.4532 1.5450 1.1972 0.9597 0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30553008
-V(xc)+E(xc) XCENC = 1.39182114
PAW double counting = 5.50232468 -5.49666973
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81036022
---------------------------------------------------
free energy TOTEN = -11.71841421 eV
energy without entropy = -11.71841421
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66523E-03 rms(broyden)= 0.65526E-03
rms(prec ) = 0.72871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6000
2.9942 2.3950 1.7392 1.3590 1.1330 0.8540 0.7259
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30791651
-V(xc)+E(xc) XCENC = 1.39520134
PAW double counting = 5.43362372 -5.42803343
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.80992576
---------------------------------------------------
free energy TOTEN = -11.71705064 eV
energy without entropy = -11.71705064
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26833E-03 rms(broyden)= 0.26426E-03
rms(prec ) = 0.28974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5822
3.0974 2.5268 1.8563 1.3123 1.3123 0.9055 0.9055 0.7415
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30869312
-V(xc)+E(xc) XCENC = 1.39668407
PAW double counting = 5.43523893 -5.42964716
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.80984303
---------------------------------------------------
free energy TOTEN = -11.71626030 eV
energy without entropy = -11.71626030
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30083E-03 rms(broyden)= 0.30027E-03
rms(prec ) = 0.31866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
3.0488 2.5389 2.5389 1.5929 1.4032 1.1149 0.9799 0.7944 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30883381
-V(xc)+E(xc) XCENC = 1.39697314
PAW double counting = 5.43104256 -5.42545591
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81001093
---------------------------------------------------
free energy TOTEN = -11.71628496 eV
energy without entropy = -11.71628496
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43723E-04 rms(broyden)= 0.42923E-04
rms(prec ) = 0.48065E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
3.1875 2.5685 2.5685 1.6785 1.4796 1.1223 1.1223 0.9074 0.7799 0.6519
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30869217
-V(xc)+E(xc) XCENC = 1.39689228
PAW double counting = 5.43732915 -5.43173941
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81025561
---------------------------------------------------
free energy TOTEN = -11.71646575 eV
energy without entropy = -11.71646575
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48157E-04 rms(broyden)= 0.47990E-04
rms(prec ) = 0.50012E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
3.3924 2.6889 2.5949 1.7238 1.5449 1.1520 1.1520 0.9438 0.8391 0.7502
0.6120
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30869476
-V(xc)+E(xc) XCENC = 1.39693248
PAW double counting = 5.43747542 -5.43188609
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81017347
---------------------------------------------------
free energy TOTEN = -11.71634643 eV
energy without entropy = -11.71634643
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.98122E-05 rms(broyden)= 0.95903E-05
rms(prec ) = 0.10494E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
3.5740 2.8526 2.4967 1.8189 1.6381 1.2382 1.2382 0.9809 0.9809 0.7893
0.6650 0.5381
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868738
-V(xc)+E(xc) XCENC = 1.39693433
PAW double counting = 5.43822450 -5.43263518
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81030113
---------------------------------------------------
free energy TOTEN = -11.71646485 eV
energy without entropy = -11.71646485
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13326E-04 rms(broyden)= 0.13284E-04
rms(prec ) = 0.14076E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
3.6871 2.8832 2.3666 2.3666 1.7082 1.3317 1.3317 0.9967 0.9967 0.8427
0.7641 0.6428 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868158
-V(xc)+E(xc) XCENC = 1.39692824
PAW double counting = 5.43844473 -5.43285573
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81022307
---------------------------------------------------
free energy TOTEN = -11.71638740 eV
energy without entropy = -11.71638740
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43487E-05 rms(broyden)= 0.43231E-05
rms(prec ) = 0.46857E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
3.5388 2.8605 2.5510 2.3511 1.6780 1.4159 1.4159 1.0613 1.0613 0.8957
0.7836 0.6939 0.6115 0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867966
-V(xc)+E(xc) XCENC = 1.39692457
PAW double counting = 5.43853118 -5.43294237
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81016115
---------------------------------------------------
free energy TOTEN = -11.71632742 eV
energy without entropy = -11.71632742
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.71065E-05 rms(broyden)= 0.70946E-05
rms(prec ) = 0.73942E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
3.7433 2.9319 2.6025 2.2410 1.6959 1.6959 1.3915 1.1051 1.1051 0.9189
0.8071 0.7853 0.6583 0.5182 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867709
-V(xc)+E(xc) XCENC = 1.39692105
PAW double counting = 5.43858446 -5.43299567
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.80996710
---------------------------------------------------
free energy TOTEN = -11.71613435 eV
energy without entropy = -11.71613435
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30404E-05 rms(broyden)= 0.30249E-05
rms(prec ) = 0.31596E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
3.8309 2.9550 2.6244 2.2790 1.8157 1.6736 1.3802 1.1183 1.0959 0.9149
0.7677 0.7481 0.6997 0.5939 0.3948 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867669
-V(xc)+E(xc) XCENC = 1.39692215
PAW double counting = 5.43864703 -5.43305827
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81020696
---------------------------------------------------
free energy TOTEN = -11.71637273 eV
energy without entropy = -11.71637273
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45950E-05 rms(broyden)= 0.45847E-05
rms(prec ) = 0.47403E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
3.9637 2.9818 2.6143 2.3253 1.8112 1.6820 1.3600 1.1610 1.0706 0.9308
0.7734 0.7284 0.7284 0.6150 0.5390 0.3863 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867678
-V(xc)+E(xc) XCENC = 1.39692240
PAW double counting = 5.43866257 -5.43307383
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.80987843
---------------------------------------------------
free energy TOTEN = -11.71604408 eV
energy without entropy = -11.71604408
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31795E-05 rms(broyden)= 0.31647E-05
rms(prec ) = 0.32650E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
4.0260 2.9811 2.6193 2.2536 2.0599 1.6547 1.3774 1.1627 1.0769 0.9478
0.8109 0.7637 0.6635 0.5691 0.5691 0.5222 0.3221 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867668
-V(xc)+E(xc) XCENC = 1.39692249
PAW double counting = 5.43867435 -5.43308563
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81025416
---------------------------------------------------
free energy TOTEN = -11.71641962 eV
energy without entropy = -11.71641962
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38402E-05 rms(broyden)= 0.38336E-05
rms(prec ) = 0.39364E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
4.0054 2.9862 2.6397 2.2254 2.0737 1.6422 1.3675 1.1656 1.0700 0.9580
0.7999 0.7033 0.6242 0.6202 0.6202 0.4301 0.2879 0.2879 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867678
-V(xc)+E(xc) XCENC = 1.39692268
PAW double counting = 5.43868304 -5.43309434
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.80998246
---------------------------------------------------
free energy TOTEN = -11.71614785 eV
energy without entropy = -11.71614785
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32106E-05 rms(broyden)= 0.32014E-05
rms(prec ) = 0.34000E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
4.0006 2.9856 2.6402 2.1579 2.1579 1.6394 1.3591 1.1694 1.0664 0.9609
0.8109 0.7509 0.6494 0.5780 0.5780 0.4410 0.2956 0.2956 0.0747 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867678
-V(xc)+E(xc) XCENC = 1.39692258
PAW double counting = 5.43868406 -5.43309535
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81036848
---------------------------------------------------
free energy TOTEN = -11.71653397 eV
energy without entropy = -11.71653397
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36932E-05 rms(broyden)= 0.36815E-05
rms(prec ) = 0.38071E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
4.0385 2.9942 2.6486 2.2850 2.0119 1.6283 1.3473 1.1741 1.0787 0.9554
0.8066 0.7525 0.6512 0.5829 0.5829 0.4744 0.2813 0.2608 0.2608 0.0418
0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867678
-V(xc)+E(xc) XCENC = 1.39692260
PAW double counting = 5.43868352 -5.43309480
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81004507
---------------------------------------------------
free energy TOTEN = -11.71621053 eV
energy without entropy = -11.71621053
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30426E-05 rms(broyden)= 0.30384E-05
rms(prec ) = 0.32590E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
4.0387 2.9942 2.6486 2.2853 2.0118 1.6283 1.3472 1.1741 1.0786 0.9554
0.8066 0.7524 0.6512 0.5828 0.5828 0.4743 0.2810 0.2602 0.2602 0.0013
0.0418 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867680
-V(xc)+E(xc) XCENC = 1.39692264
PAW double counting = 5.43868726 -5.43309854
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81027828
---------------------------------------------------
free energy TOTEN = -11.71644372 eV
energy without entropy = -11.71644372
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39893E-05 rms(broyden)= 0.39761E-05
rms(prec ) = 0.42214E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
4.0159 2.9859 2.6291 2.1769 2.1769 1.6267 1.3496 1.1731 1.0779 0.9549
0.8050 0.7503 0.6581 0.5428 0.5428 0.4822 0.3131 0.3131 0.2818 0.0386
0.0309 0.0457 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867680
-V(xc)+E(xc) XCENC = 1.39692263
PAW double counting = 5.43868748 -5.43309877
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81009435
---------------------------------------------------
free energy TOTEN = -11.71625981 eV
energy without entropy = -11.71625981
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36736E-05 rms(broyden)= 0.36677E-05
rms(prec ) = 0.39649E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
4.0200 2.9876 2.6318 2.1874 2.1874 1.6199 1.3517 1.1539 1.0951 0.9548
0.8031 0.7403 0.6608 0.5312 0.5312 0.4621 0.3313 0.3313 0.2646 0.0729
0.0729 0.0162 0.0466 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867687
-V(xc)+E(xc) XCENC = 1.39692266
PAW double counting = 5.43868467 -5.43309595
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81008777
---------------------------------------------------
free energy TOTEN = -11.71625327 eV
energy without entropy = -11.71625327
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40693E-05 rms(broyden)= 0.40652E-05
rms(prec ) = 0.42951E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0157
3.9810 2.9879 2.6431 2.1869 2.1869 1.6304 1.3476 1.1835 1.0736 0.9498
0.7965 0.7365 0.6511 0.5707 0.5707 0.4431 0.3517 0.3517 0.2646 0.1176
0.1176 0.1355 0.0527 0.0467 0.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30867689
-V(xc)+E(xc) XCENC = 1.39692265
PAW double counting = 5.43868543 -5.43309670
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.80996383
---------------------------------------------------
free energy TOTEN = -11.71612934 eV
energy without entropy = -11.71612934
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.510 0.008
dielectric tensor component 2 : 0.000 9.732 0.003
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.29362 -0.01877 -0.04743 ( -0.00047 0.00119 0.00185)
-0.01876 0.41748 -0.06707 ( 0.00119 -0.13657 -0.01709)
-0.04743 -0.06708 -0.22280 ( 0.00185 -0.01709 -0.00439)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00926 -0.00059 -0.00150
-0.00059 0.01317 -0.00212
-0.00150 -0.00212 -0.00703
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.05815 -2.13501 -0.01681 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 0.05646 -2.13347 0.01252 ( 0.82157 6.00000)
5.65357 0.34851 1.49040 -0.06713 -2.16750 0.01324 ( 0.82147 6.00000)
5.09654 9.69285 5.01949 -0.06151 -2.11183 -0.00600 ( 0.82160 6.00000)
5.65357 4.67217 1.49040 0.08774 -2.13751 0.01344 ( 0.82156 6.00000)
5.09654 5.36919 5.01949 0.09323 -2.13839 -0.01578 ( 0.82153 6.00000)
1.51317 9.69285 5.56779 -0.08315 -2.11116 -0.01722 ( 0.82161 6.00000)
2.07020 0.34851 2.03869 -0.08236 -2.16672 0.00438 ( 0.82149 6.00000)
7.11856 2.51034 3.98833 -0.02880 -6.36613 0.09298 ( 0.82182 6.00000)
3.63155 7.53102 0.45924 0.00436 -6.46052 0.00752 ( 0.82228 6.00000)
0.04818 7.53102 3.06986 0.02758 -6.48038 -0.09576 ( 0.82302 6.00000)
3.53519 2.51034 6.59895 -0.00477 -6.44558 -0.00814 ( 0.82229 6.00000)
0.00000 9.98136 3.52909 -0.06375 7.99768 0.82642 ( -0.29133 12.00000)
3.58337 0.00000 0.00000 -0.06279 8.05547 -0.82185 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 0.06196 7.99930 -0.81911 ( -0.29213 12.00000)
3.58337 5.02068 0.00000 0.06373 8.04555 0.83151 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 -0.00421 2.69383 -0.02820 ( 1.67367 10.00000)
3.23081 7.53102 3.60964 -0.01920 2.70799 -0.01831 ( 1.67378 10.00000)
6.81418 7.53102 6.97764 0.00248 2.70894 0.02674 ( 1.67359 10.00000)
3.93593 2.51034 3.44855 0.02209 2.69480 0.01820 ( 1.67349 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00009 0.04934 -0.00025
--------------------------------------------------------------------------------------------------------
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 = -11.41626140
---------------------------------------------------
free energy TOTEN = -11.41626140 eV
energy without entropy = -11.41626140
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60409E+00 rms(broyden)= 0.60378E+00
rms(prec ) = 0.81348E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.98293076
---------------------------------------------------
free energy TOTEN = -12.98293076 eV
energy without entropy = -12.98293076
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29963E+00 rms(broyden)= 0.29960E+00
rms(prec ) = 0.37886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6802
1.6802
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36386570
-V(xc)+E(xc) XCENC = 0.24825730
PAW double counting = 1.43694322 -1.43804496
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89323452
---------------------------------------------------
free energy TOTEN = -12.00994467 eV
energy without entropy = -12.00994467
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11112E+00 rms(broyden)= 0.11108E+00
rms(prec ) = 0.13091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
1.3677 2.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03609844
-V(xc)+E(xc) XCENC = 0.84844316
PAW double counting = 4.75428196 -4.75265222
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50231568
---------------------------------------------------
free energy TOTEN = -11.68834121 eV
energy without entropy = -11.68834121
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39479E-01 rms(broyden)= 0.39453E-01
rms(prec ) = 0.46633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6310
1.2121 1.5697 2.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21227016
-V(xc)+E(xc) XCENC = 1.16634282
PAW double counting = 5.98117718 -5.97676651
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.54615826
---------------------------------------------------
free energy TOTEN = -11.58767494 eV
energy without entropy = -11.58767494
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16995E-01 rms(broyden)= 0.16965E-01
rms(prec ) = 0.19014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
1.1758 1.1758 2.2266 2.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28187478
-V(xc)+E(xc) XCENC = 1.30045393
PAW double counting = 5.90284248 -5.89758489
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57847655
---------------------------------------------------
free energy TOTEN = -11.55463982 eV
energy without entropy = -11.55463982
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.72191E-02 rms(broyden)= 0.72004E-02
rms(prec ) = 0.81223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
2.6337 2.3449 1.4363 1.1335 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30402654
-V(xc)+E(xc) XCENC = 1.35184204
PAW double counting = 5.62432172 -5.61888762
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58892957
---------------------------------------------------
free energy TOTEN = -11.53567997 eV
energy without entropy = -11.53567997
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19951E-02 rms(broyden)= 0.19801E-02
rms(prec ) = 0.22645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
2.9948 2.3278 1.6292 1.1729 1.1354 0.7538
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31534846
-V(xc)+E(xc) XCENC = 1.37129034
PAW double counting = 5.46874181 -5.46333271
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59425776
---------------------------------------------------
free energy TOTEN = -11.53290679 eV
energy without entropy = -11.53290679
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60281E-03 rms(broyden)= 0.59381E-03
rms(prec ) = 0.69146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
3.0696 2.2970 1.8148 1.3138 1.1752 0.9281 0.7021
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31951916
-V(xc)+E(xc) XCENC = 1.37778746
PAW double counting = 5.42236480 -5.41698144
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59384980
---------------------------------------------------
free energy TOTEN = -11.53019814 eV
energy without entropy = -11.53019814
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38753E-03 rms(broyden)= 0.38513E-03
rms(prec ) = 0.41188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6171
3.0840 2.2463 2.2463 1.3815 1.2665 1.0132 1.0132 0.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31963488
-V(xc)+E(xc) XCENC = 1.37831134
PAW double counting = 5.42240365 -5.41702447
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59438249
---------------------------------------------------
free energy TOTEN = -11.53032686 eV
energy without entropy = -11.53032686
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17446E-03 rms(broyden)= 0.17366E-03
rms(prec ) = 0.20174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
3.3272 2.7031 2.4324 1.6571 1.3788 1.0580 1.0267 0.8128 0.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31956692
-V(xc)+E(xc) XCENC = 1.37832468
PAW double counting = 5.42971485 -5.42433726
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59439851
---------------------------------------------------
free energy TOTEN = -11.53026316 eV
energy without entropy = -11.53026316
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34264E-04 rms(broyden)= 0.33541E-04
rms(prec ) = 0.40276E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
3.1309 2.5726 2.5726 1.6568 1.3731 1.1403 0.9914 0.9914 0.8039 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31940553
-V(xc)+E(xc) XCENC = 1.37828076
PAW double counting = 5.43126051 -5.42588577
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59460320
---------------------------------------------------
free energy TOTEN = -11.53035323 eV
energy without entropy = -11.53035323
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29917E-04 rms(broyden)= 0.29785E-04
rms(prec ) = 0.33020E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
3.2462 2.6540 2.5097 1.7667 1.4713 1.1394 1.1394 1.0439 0.8737 0.7095
0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31938622
-V(xc)+E(xc) XCENC = 1.37821929
PAW double counting = 5.43177544 -5.42640025
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59456375
---------------------------------------------------
free energy TOTEN = -11.53035549 eV
energy without entropy = -11.53035549
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13168E-04 rms(broyden)= 0.13095E-04
rms(prec ) = 0.13838E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
3.5529 2.7862 2.4976 2.0209 1.5348 1.2019 1.2019 1.0310 1.0061 0.8585
0.6747 0.5752
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31938046
-V(xc)+E(xc) XCENC = 1.37822763
PAW double counting = 5.43180403 -5.42642911
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59457577
---------------------------------------------------
free energy TOTEN = -11.53035369 eV
energy without entropy = -11.53035369
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.81154E-05 rms(broyden)= 0.80846E-05
rms(prec ) = 0.90867E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5833
3.5468 2.9446 2.5381 2.3593 1.7186 1.3766 1.1742 1.0105 1.0105 0.9422
0.7869 0.6593 0.5158
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31938073
-V(xc)+E(xc) XCENC = 1.37823469
PAW double counting = 5.43204896 -5.42667427
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59458678
---------------------------------------------------
free energy TOTEN = -11.53035812 eV
energy without entropy = -11.53035812
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26396E-05 rms(broyden)= 0.26185E-05
rms(prec ) = 0.28974E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
3.4662 2.9441 2.4287 2.4287 1.7776 1.4578 1.2473 1.0800 0.9714 0.9714
0.8251 0.6866 0.6376 0.4843
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937858
-V(xc)+E(xc) XCENC = 1.37822388
PAW double counting = 5.43201786 -5.42664342
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59457617
---------------------------------------------------
free energy TOTEN = -11.53035643 eV
energy without entropy = -11.53035643
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30468E-05 rms(broyden)= 0.30399E-05
rms(prec ) = 0.34181E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
3.5451 2.9735 2.5375 2.3533 1.8749 1.5459 1.2769 1.1283 0.9890 0.9890
0.8357 0.6888 0.6888 0.6124 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937732
-V(xc)+E(xc) XCENC = 1.37822295
PAW double counting = 5.43200421 -5.42662979
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59457636
---------------------------------------------------
free energy TOTEN = -11.53035632 eV
energy without entropy = -11.53035632
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19636E-05 rms(broyden)= 0.19531E-05
rms(prec ) = 0.21240E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
3.5717 2.9770 2.5330 2.3563 1.9359 1.6008 1.3108 1.1286 0.9972 0.9972
0.8193 0.6487 0.6989 0.6989 0.4726 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937716
-V(xc)+E(xc) XCENC = 1.37822363
PAW double counting = 5.43201681 -5.42664243
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59457335
---------------------------------------------------
free energy TOTEN = -11.53035250 eV
energy without entropy = -11.53035250
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23268E-05 rms(broyden)= 0.23161E-05
rms(prec ) = 0.25275E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
3.6117 2.9795 2.5163 2.3801 1.9291 1.6094 1.3070 1.1416 0.9953 0.9953
0.8279 0.6689 0.6689 0.5924 0.4550 0.4550 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937696
-V(xc)+E(xc) XCENC = 1.37822372
PAW double counting = 5.43201850 -5.42664413
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59458170
---------------------------------------------------
free energy TOTEN = -11.53036057 eV
energy without entropy = -11.53036057
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18854E-05 rms(broyden)= 0.18821E-05
rms(prec ) = 0.19865E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
3.6351 2.9821 2.5106 2.3807 1.9436 1.6076 1.3058 1.1401 0.9937 0.9937
0.8277 0.6805 0.6805 0.6141 0.3682 0.3682 0.3503 0.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937691
-V(xc)+E(xc) XCENC = 1.37822384
PAW double counting = 5.43201906 -5.42664469
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59458256
---------------------------------------------------
free energy TOTEN = -11.53036126 eV
energy without entropy = -11.53036126
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20466E-05 rms(broyden)= 0.20446E-05
rms(prec ) = 0.22431E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
3.6378 2.9826 2.5087 2.3790 1.9470 1.6082 1.3055 1.1413 0.9935 0.9935
0.8282 0.6807 0.6807 0.6168 0.3563 0.3558 0.3558 0.0154 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937692
-V(xc)+E(xc) XCENC = 1.37822388
PAW double counting = 5.43201975 -5.42664538
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59457634
---------------------------------------------------
free energy TOTEN = -11.53035502 eV
energy without entropy = -11.53035502
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17377E-05 rms(broyden)= 0.17310E-05
rms(prec ) = 0.18288E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
3.7133 2.9940 2.5197 2.3810 1.9935 1.6279 1.3133 1.1457 0.9939 0.9939
0.8255 0.6919 0.6919 0.6336 0.4055 0.4066 0.4066 0.1392 0.1392 0.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937692
-V(xc)+E(xc) XCENC = 1.37822389
PAW double counting = 5.43202023 -5.42664586
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59458156
---------------------------------------------------
free energy TOTEN = -11.53036022 eV
energy without entropy = -11.53036022
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16149E-05 rms(broyden)= 0.16108E-05
rms(prec ) = 0.17736E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
3.7504 3.0025 2.5634 2.3390 2.0099 1.6455 1.3193 1.1604 0.9935 0.9935
0.8141 0.7422 0.7422 0.6436 0.4244 0.4196 0.4196 0.2083 0.2083 0.0294
0.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937685
-V(xc)+E(xc) XCENC = 1.37822407
PAW double counting = 5.43202360 -5.42664924
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59458490
---------------------------------------------------
free energy TOTEN = -11.53036333 eV
energy without entropy = -11.53036333
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13957E-05 rms(broyden)= 0.13932E-05
rms(prec ) = 0.14327E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
3.7753 2.9988 2.5602 2.3329 2.0264 1.6371 1.3148 1.1556 0.9878 0.9878
0.8096 0.7549 0.7549 0.6400 0.5334 0.5334 0.3307 0.3307 0.0295 0.1580
0.1580 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937684
-V(xc)+E(xc) XCENC = 1.37822415
PAW double counting = 5.43202585 -5.42665148
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59457983
---------------------------------------------------
free energy TOTEN = -11.53035816 eV
energy without entropy = -11.53035816
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14633E-05 rms(broyden)= 0.14614E-05
rms(prec ) = 0.15813E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
3.7053 2.9958 2.5810 2.3119 1.9664 1.5963 1.2719 1.1784 0.9895 0.9895
0.8472 0.8472 0.8318 0.6624 0.6624 0.5509 0.4458 0.4458 0.3203 0.0295
0.1654 0.1654 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937688
-V(xc)+E(xc) XCENC = 1.37822424
PAW double counting = 5.43202633 -5.42665197
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59457519
---------------------------------------------------
free energy TOTEN = -11.53035346 eV
energy without entropy = -11.53035346
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14188E-05 rms(broyden)= 0.14161E-05
rms(prec ) = 0.14548E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
3.8022 3.0012 2.6114 2.3449 1.9013 1.5380 1.2101 1.2101 1.1686 1.1686
0.9739 0.9739 0.8223 0.6513 0.6453 0.6453 0.4556 0.3993 0.3993 0.2504
0.1675 0.1675 0.1263 0.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937693
-V(xc)+E(xc) XCENC = 1.37822416
PAW double counting = 5.43202402 -5.42664965
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59458764
---------------------------------------------------
free energy TOTEN = -11.53036605 eV
energy without entropy = -11.53036605
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.001 0.008 24.074
dielectric tensor component 3 : 0.000 0.003 9.576
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-0.04959 0.01218 -0.00116 ( 0.02399 0.00170 -0.00048)
0.01219 0.22367 -0.12472 ( 0.00170 -0.00963 0.01426)
-0.00117 -0.12470 -0.11821 ( -0.00048 0.01426 0.02112)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00156 0.00038 -0.00004
0.00038 0.00706 -0.00393
-0.00004 -0.00393 -0.00373
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.05959 0.06943 -4.14796 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 2.06315 -0.07014 -4.14668 ( 0.82157 6.00000)
5.65357 0.34851 1.49040 -2.04263 -0.00035 -4.13121 ( 0.82147 6.00000)
5.09654 9.69285 5.01949 2.08155 0.00392 -4.14902 ( 0.82160 6.00000)
5.65357 4.67217 1.49040 -2.06451 0.03331 -4.15247 ( 0.82156 6.00000)
5.09654 5.36919 5.01949 2.06038 -0.03404 -4.15444 ( 0.82153 6.00000)
1.51317 9.69285 5.56779 -2.07666 -0.10795 -4.15977 ( 0.82161 6.00000)
2.07020 0.34851 2.03869 2.03496 0.09578 -4.14633 ( 0.82149 6.00000)
7.11856 2.51034 3.98833 0.01726 0.01890 -2.25310 ( 0.82182 6.00000)
3.63155 7.53102 0.45924 -0.01780 0.00205 -2.21385 ( 0.82228 6.00000)
0.04818 7.53102 3.06986 0.02153 -0.02765 -2.15818 ( 0.82302 6.00000)
3.53519 2.51034 6.59895 -0.02090 -0.00146 -2.20362 ( 0.82229 6.00000)
0.00000 9.98136 3.52909 -0.84648 -1.10465 7.77165 ( -0.29133 12.00000)
3.58337 0.00000 0.00000 0.84854 1.11871 7.78464 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 -0.84915 1.12212 7.78993 ( -0.29213 12.00000)
3.58337 5.02068 0.00000 0.84962 -1.11871 7.79154 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 -0.22031 0.00369 2.74915 ( 1.67367 10.00000)
3.23081 7.53102 3.60964 0.22181 -0.00858 2.73649 ( 1.67378 10.00000)
6.81418 7.53102 6.97764 -0.22758 -0.00357 2.70645 ( 1.67359 10.00000)
3.93593 2.51034 3.44855 0.22683 0.00888 2.72386 ( 1.67349 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00003 -0.00032 0.03708
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.967967 0.000090 0.000371
0.000115 9.731742 0.002762
0.000320 0.002758 9.576324
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.967967 0.000090 0.000371
0.000115 9.731742 0.002762
0.000320 0.002758 9.576324
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.01041 -0.00713 0.01610 -0.16158 -0.00453 -0.20733
y -0.29362 0.41748 -0.22280 -0.01876 -0.06708 -0.04743
z -0.04959 0.22367 -0.11821 0.01219 -0.12470 -0.00116
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00033 -0.00022 0.00051 -0.00510 -0.00014 -0.00654
y -0.00926 0.01317 -0.00703 -0.00059 -0.00212 -0.00150
z -0.00156 0.00706 -0.00373 0.00038 -0.00393 -0.00004
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.39512 0.06534 -2.13487
2 0.05814 -2.13748 -0.01680
3 -2.05960 0.06945 -4.14981
ion 2
1 -4.39242 0.06685 2.12104
2 0.05645 -2.13593 0.01253
3 2.06315 -0.07012 -4.14853
ion 3
1 -4.38764 -0.00360 -2.10783
2 -0.06713 -2.16997 0.01326
3 -2.04263 -0.00034 -4.13306
ion 4
1 -4.40423 0.00997 2.13513
2 -0.06152 -2.11430 -0.00599
3 2.08155 0.00394 -4.15087
ion 5
1 -4.38600 0.03273 -2.12179
2 0.08774 -2.13998 0.01345
3 -2.06451 0.03333 -4.15432
ion 6
1 -4.38766 0.03067 2.13608
2 0.09322 -2.14086 -0.01577
3 2.06038 -0.03403 -4.15630
ion 7
1 -4.39012 -0.10025 -2.14357
2 -0.08316 -2.11363 -0.01721
3 -2.07666 -0.10793 -4.16162
ion 8
1 -4.36683 -0.10263 2.11703
2 -0.08237 -2.16919 0.00439
3 2.03495 0.09580 -4.14818
ion 9
1 -1.99507 -0.00859 -0.20671
2 -0.02880 -6.36860 0.09299
3 0.01726 0.01892 -2.25495
ion 10
1 -1.95932 -0.00317 0.20287
2 0.00436 -6.46299 0.00753
3 -0.01780 0.00206 -2.21571
ion 11
1 -1.90490 0.00850 -0.19900
2 0.02758 -6.48285 -0.09575
3 0.02153 -0.02763 -2.16004
ion 12
1 -1.94562 0.00319 0.20188
2 -0.00478 -6.44805 -0.00813
3 -0.02090 -0.00144 -2.20547
ion 13
1 8.01508 -0.03635 0.66396
2 -0.06376 7.99521 0.82643
3 -0.84648 -1.10464 7.76979
ion 14
1 8.03021 -0.03701 -0.66416
2 -0.06280 8.05300 -0.82184
3 0.84854 1.11872 7.78278
ion 15
1 8.03495 0.03702 0.66566
2 0.06195 7.99683 -0.81910
3 -0.84915 1.12213 7.78808
ion 16
1 8.03485 0.03729 -0.66535
2 0.06373 8.04308 0.83152
3 0.84961 -1.11870 7.78969
ion 17
1 2.69405 0.00188 -0.20028
2 -0.00422 2.69136 -0.02819
3 -0.22032 0.00370 2.74730
ion 18
1 2.67945 0.00628 0.20508
2 -0.01921 2.70552 -0.01830
3 0.22181 -0.00857 2.73463
ion 19
1 2.70874 -0.00216 -0.21099
2 0.00248 2.70647 0.02676
3 -0.22758 -0.00356 2.70460
ion 20
1 2.71761 -0.00595 0.20584
2 0.02209 2.69233 0.01822
3 0.22683 0.00890 2.72200
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.154 2.111 0.011 3.275
2 1.154 2.111 0.011 3.275
3 1.154 2.110 0.011 3.274
4 1.154 2.112 0.011 3.276
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.112 0.011 3.276
8 1.154 2.110 0.011 3.274
9 1.155 2.108 0.010 3.273
10 1.155 2.116 0.011 3.281
11 1.155 2.123 0.012 3.290
12 1.155 2.115 0.011 3.281
13 2.095 5.990 1.444 9.529
14 2.095 5.990 1.441 9.525
15 2.095 5.990 1.441 9.526
16 2.095 5.990 1.441 9.526
17 2.018 5.842 0.478 8.338
18 2.018 5.843 0.480 8.341
19 2.018 5.843 0.479 8.340
20 2.018 5.842 0.478 8.338
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 592.184
User time (sec): 587.837
System time (sec): 4.347
Elapsed time (sec): 605.776
Maximum memory used (kb): 202000.
Average memory used (kb): N/A
Minor page faults: 31347
Major page faults: 57
Voluntary context switches: 192559