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 23:38:59
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 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.244 0.565- 13 2.49 15 2.61 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.000 0.000 0.500- 9 2.49 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 11 2.55 5 2.56 1 2.56 6 2.57 2 2.57 9 2.61 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.46
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.244025000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 26 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 2.000000
0.250000 -0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 2.000000
-0.250000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 2.000000
0.000000 -0.333333 0.250000 2.000000
0.250000 0.333333 0.250000 2.000000
-0.250000 -0.333333 0.250000 2.000000
0.250000 -0.333333 -0.250000 2.000000
-0.250000 0.333333 -0.250000 2.000000
0.500000 0.333333 0.250000 2.000000
0.500000 -0.333333 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 2.000000
0.250000 -0.333333 0.500000 2.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 2.000000
0.034883 -0.033196 0.000000 2.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 2.000000
-0.034883 0.000000 0.035420 2.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 2.000000
0.000000 -0.033196 0.035420 2.000000
0.034883 0.033196 0.035420 2.000000
-0.034883 -0.033196 0.035420 2.000000
0.034883 -0.033196 -0.035420 2.000000
-0.034883 0.033196 -0.035420 2.000000
0.069767 0.033196 0.035420 2.000000
0.069767 -0.033196 0.035420 2.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 2.000000
0.034883 -0.033196 0.070840 2.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.250000 -0.333333 0.000000 0.02083333 6 t-inv F
0.500000 0.333333 0.000000 0.02083333 7 t-inv F
0.000000 0.000000 0.250000 0.02083333 8 t-inv F
0.250000 0.000000 0.250000 0.02083333 9 t-inv F
-0.250000 0.000000 0.250000 0.02083333 10 t-inv F
0.500000 0.000000 0.250000 0.02083333 11 t-inv F
0.000000 0.333333 0.250000 0.02083333 12 t-inv F
0.000000 -0.333333 0.250000 0.02083333 13 t-inv F
0.250000 0.333333 0.250000 0.02083333 14 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 15 t-inv F
0.250000 -0.333333 -0.250000 0.02083333 16 t-inv F
-0.250000 0.333333 -0.250000 0.02083333 17 t-inv F
0.500000 0.333333 0.250000 0.02083333 18 t-inv F
0.500000 -0.333333 0.250000 0.02083333 19 t-inv F
0.000000 0.000000 0.500000 0.02083333 20 t-inv F
0.250000 0.000000 0.500000 0.02083333 21 t-inv F
0.500000 0.000000 0.500000 0.02083333 22 t-inv F
0.000000 0.333333 0.500000 0.02083333 23 t-inv F
0.250000 0.333333 0.500000 0.02083333 24 t-inv F
0.250000 -0.333333 0.500000 0.02083333 25 t-inv F
0.500000 0.333333 0.500000 0.02083333 26 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
0.000000 -0.333333 0.000000 0.02083333 4 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 6 t-inv T
-0.500000 -0.333333 0.000000 0.02083333 7 t-inv T
0.000000 0.000000 -0.250000 0.02083333 8 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
0.250000 0.000000 -0.250000 0.02083333 10 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 11 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 12 t-inv T
0.000000 0.333333 -0.250000 0.02083333 13 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 14 t-inv T
0.250000 0.333333 -0.250000 0.02083333 15 t-inv T
-0.250000 0.333333 0.250000 0.02083333 16 t-inv T
0.250000 -0.333333 0.250000 0.02083333 17 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 18 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 19 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 21 t-inv T
0.000000 -0.333333 -0.500000 0.02083333 23 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 24 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 25 t-inv T
-0.500000 -0.333333 -0.500000 0.02083333 26 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 26 k-points in BZ NKDIM = 26 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 48
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.042
0.03488336 -0.03319604 0.00000000 0.042
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.042
-0.03488336 0.00000000 0.03541987 0.042
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.042
0.00000000 -0.03319604 0.03541987 0.042
0.03488336 0.03319604 0.03541987 0.042
-0.03488336 -0.03319604 0.03541987 0.042
0.03488336 -0.03319604 -0.03541987 0.042
-0.03488336 0.03319604 -0.03541987 0.042
0.06976672 0.03319604 0.03541987 0.042
0.06976672 -0.03319604 0.03541987 0.042
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.042
0.03488336 -0.03319604 0.07083973 0.042
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.042
0.25000000 -0.33333333 0.00000000 0.042
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.042
-0.25000000 0.00000000 0.25000000 0.042
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.042
0.00000000 -0.33333333 0.25000000 0.042
0.25000000 0.33333333 0.25000000 0.042
-0.25000000 -0.33333333 0.25000000 0.042
0.25000000 -0.33333333 -0.25000000 0.042
-0.25000000 0.33333333 -0.25000000 0.042
0.50000000 0.33333333 0.25000000 0.042
0.50000000 -0.33333333 0.25000000 0.042
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.042
0.25000000 -0.33333333 0.50000000 0.042
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.24402500 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.45034247 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.2500-0.3333 0.0000 plane waves: 4800
k-point 7 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 8 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 9 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 10 : -0.2500 0.0000 0.2500 plane waves: 4804
k-point 11 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 12 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 13 : 0.0000-0.3333 0.2500 plane waves: 4804
k-point 14 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 15 : -0.2500-0.3333 0.2500 plane waves: 4798
k-point 16 : 0.2500-0.3333-0.2500 plane waves: 4798
k-point 17 : -0.2500 0.3333-0.2500 plane waves: 4798
k-point 18 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 19 : 0.5000-0.3333 0.2500 plane waves: 4788
k-point 20 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 21 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 22 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 23 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 24 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 25 : 0.2500-0.3333 0.5000 plane waves: 4790
k-point 26 : 0.5000 0.3333 0.5000 plane waves: 4800
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 270 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) : 0.6037233E+03 (-0.5419558E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2177.20825376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36304022
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00786410
eigenvalues EBANDS = -576.89618605
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.72325661 eV
energy without entropy = 603.73112071 energy(sigma->0) = 603.72718866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.7026234E+03 (-0.6921031E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2177.20825376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36304022
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.52740888
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.90010211 eV
energy without entropy = -98.90010211 energy(sigma->0) = -98.90010211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.4034018E+02 (-0.4027671E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2177.20825376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36304022
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.86759246
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.24028569 eV
energy without entropy = -139.24028569 energy(sigma->0) = -139.24028569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.3667952E+00 (-0.3667586E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2177.20825376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36304022
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.23438763
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60708086 eV
energy without entropy = -139.60708086 energy(sigma->0) = -139.60708086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.6403810E-02 (-0.6403734E-02)
number of electron 160.0000177 magnetization
augmentation part -16.1309590 magnetization
Broyden mixing:
rms(total) = 0.31182E+01 rms(broyden)= 0.31179E+01
rms(prec ) = 0.36172E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2177.20825376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36304022
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.24079144
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61348467 eV
energy without entropy = -139.61348467 energy(sigma->0) = -139.61348467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1190490E+02 (-0.3271911E+01)
number of electron 160.0000167 magnetization
augmentation part -15.2634316 magnetization
Broyden mixing:
rms(total) = 0.15979E+01 rms(broyden)= 0.15977E+01
rms(prec ) = 0.16441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
1.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2114.86947659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.04032877
PAW double counting = 10940.41846279 -10831.13725356
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.96915724
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.70858610 eV
energy without entropy = -127.70858610 energy(sigma->0) = -127.70858610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3329683E-01 (-0.2661255E+00)
number of electron 160.0000162 magnetization
augmentation part -15.3018251 magnetization
Broyden mixing:
rms(total) = 0.87434E+00 rms(broyden)= 0.87423E+00
rms(prec ) = 0.90002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8320
1.2136 2.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2105.08007263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63577429
PAW double counting = 13435.12473137 -13328.70558236
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.52524333
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74188293 eV
energy without entropy = -127.74188293 energy(sigma->0) = -127.74188293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.6728121E-01 (-0.8366278E-01)
number of electron 160.0000162 magnetization
augmentation part -15.4888763 magnetization
Broyden mixing:
rms(total) = 0.15292E+00 rms(broyden)= 0.15287E+00
rms(prec ) = 0.20844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3757 1.0578 1.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2117.66120919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72919283
PAW double counting = 16316.95960234 -16207.22113503
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.42412481
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.80916414 eV
energy without entropy = -127.80916414 energy(sigma->0) = -127.80916414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5291658E-01 (-0.2984356E-01)
number of electron 160.0000162 magnetization
augmentation part -15.3731803 magnetization
Broyden mixing:
rms(total) = 0.48591E-01 rms(broyden)= 0.48566E-01
rms(prec ) = 0.59196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
2.2666 1.3567 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2112.71921842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75486927
PAW double counting = 16168.83418638 -16060.13206928
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.30252523
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75624756 eV
energy without entropy = -127.75624756 energy(sigma->0) = -127.75624756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8960
total energy-change (2. order) :-0.3593194E-03 (-0.1836670E-02)
number of electron 160.0000162 magnetization
augmentation part -15.4002551 magnetization
Broyden mixing:
rms(total) = 0.22135E-01 rms(broyden)= 0.22129E-01
rms(prec ) = 0.27723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
2.6449 2.2794 1.0561 1.0561 0.7961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2115.04300257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83292025
PAW double counting = 16098.71784762 -15989.59709077
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.47579115
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75660688 eV
energy without entropy = -127.75660688 energy(sigma->0) = -127.75660688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.2020609E-02 (-0.2945758E-03)
number of electron 160.0000162 magnetization
augmentation part -15.3951803 magnetization
Broyden mixing:
rms(total) = 0.13477E-01 rms(broyden)= 0.13476E-01
rms(prec ) = 0.15744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
2.5703 2.3065 1.1395 1.1395 0.8580 0.8580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.43001889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96696740
PAW double counting = 16116.05638607 -16006.62035233
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.54011946
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75862749 eV
energy without entropy = -127.75862749 energy(sigma->0) = -127.75862749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.8236070E-04 (-0.6237380E-04)
number of electron 160.0000162 magnetization
augmentation part -15.3886365 magnetization
Broyden mixing:
rms(total) = 0.41139E-02 rms(broyden)= 0.41129E-02
rms(prec ) = 0.44987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
2.5966 2.5966 1.4022 1.4022 0.9793 0.9793 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.08950464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95982283
PAW double counting = 16106.69591073 -15997.34644154
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.78684223
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75854513 eV
energy without entropy = -127.75854513 energy(sigma->0) = -127.75854513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.4806287E-04 (-0.5899354E-05)
number of electron 160.0000162 magnetization
augmentation part -15.3893097 magnetization
Broyden mixing:
rms(total) = 0.25250E-02 rms(broyden)= 0.25250E-02
rms(prec ) = 0.29884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.7986 2.4499 1.5602 1.5602 0.9873 0.9873 0.8607 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.15200815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96216584
PAW double counting = 16092.66809826 -15983.33010214
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.71525673
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75859319 eV
energy without entropy = -127.75859319 energy(sigma->0) = -127.75859319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) :-0.3301069E-05 (-0.2279332E-05)
number of electron 160.0000162 magnetization
augmentation part -15.3884300 magnetization
Broyden mixing:
rms(total) = 0.47922E-03 rms(broyden)= 0.47907E-03
rms(prec ) = 0.56797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.9401 2.4308 1.9075 1.2859 1.2859 0.9784 0.9784 0.8384 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.11766637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96493863
PAW double counting = 16096.99238460 -15987.66866962
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73809346
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75859649 eV
energy without entropy = -127.75859649 energy(sigma->0) = -127.75859649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.1211583E-05 (-0.3332464E-06)
number of electron 160.0000162 magnetization
augmentation part -15.3883793 magnetization
Broyden mixing:
rms(total) = 0.44527E-03 rms(broyden)= 0.44505E-03
rms(prec ) = 0.50919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
3.1121 2.6143 1.7883 1.7883 1.3190 1.3190 0.9279 0.9279 0.8090 0.7536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.10911898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96541710
PAW double counting = 16097.24593819 -15987.92784799
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.74149576
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75859770 eV
energy without entropy = -127.75859770 energy(sigma->0) = -127.75859770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8064
total energy-change (2. order) : 0.3500281E-07 (-0.1316184E-06)
number of electron 160.0000162 magnetization
augmentation part -15.3883793 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.05011203
-Hartree energ DENC = -2116.12880796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96610044
PAW double counting = 16096.88971358 -15987.56853530
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.72557815
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75859767 eV
energy without entropy = -127.75859767 energy(sigma->0) = -127.75859767
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
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11 -86.4345 12 -86.4355 13 -80.2501 14 -80.3121 15 -80.4036
16 -80.3495 17 -35.0211 18 -35.0183 19 -35.0184 20 -35.0207
E-fermi : 3.9210 XC(G=0): -9.4177 alpha+bet :-11.1188
Fermi energy: 3.9210000411
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k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
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k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
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4 -45.2459 2.00000
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--------------------------------------------------------------------------------------------------------
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
39.538 45.407 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.407 52.149 -0.002 -0.002 0.002 -0.003 -0.002 0.003
-0.002 -0.002 8.264 -0.000 0.000 11.202 -0.001 -0.000
-0.002 -0.002 -0.000 8.267 0.004 -0.001 11.207 0.005
0.002 0.002 0.000 0.004 8.268 -0.000 0.005 11.207
-0.002 -0.003 11.202 -0.001 -0.000 15.204 -0.001 -0.000
-0.002 -0.002 -0.001 11.207 0.005 -0.001 15.210 0.006
0.002 0.003 -0.000 0.005 11.207 -0.000 0.006 15.211
total augmentation occupancy for first ion, spin component: 1
9.147 -4.917 -0.160 -0.255 0.126 0.056 0.101 -0.046
-4.917 3.021 0.143 0.221 -0.112 -0.045 -0.081 0.038
-0.160 0.143 3.789 0.000 -0.029 -1.053 0.009 0.012
-0.255 0.221 0.000 4.338 0.553 0.009 -1.353 -0.303
0.126 -0.112 -0.029 0.553 4.355 0.012 -0.303 -1.363
0.056 -0.045 -1.053 0.009 0.012 0.314 -0.004 -0.006
0.101 -0.081 0.009 -1.353 -0.303 -0.004 0.450 0.138
-0.046 0.038 0.012 -0.303 -1.363 -0.006 0.138 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 -3051.68601 -2953.65487 -3034.73491 -1.92539 6.80397 -0.03051
Hartree 686.47346 738.55021 691.09257 -0.94786 2.78432 -0.01651
E(xc) -591.87973 -591.70615 -591.83096 -0.00330 0.01656 -0.00015
Local -509.69945 -660.08936 -530.94181 2.82578 -9.80126 0.05094
n-local 708.33485 709.71408 709.49088 -0.02329 0.07285 0.00063
augment -226.21992 -226.22507 -226.50716 -0.00078 0.01983 -0.00033
Kinetic 2417.44339 2416.47590 2415.88732 0.06004 0.25013 -0.00430
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9702693 -1.6721324 -2.2809387 -0.0148057 0.1464002 -0.0002289
in kB -6.2148250 -5.2744112 -7.1947704 -0.0467018 0.4617906 -0.0007220
external PRESSURE = -6.2280022 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
-----------------------------------------------------------------------------------------------
0.129E+02 -.118E+02 -.183E+02 -.131E+02 0.120E+02 0.184E+02 0.239E+00 -.313E+00 -.123E+00 0.137E-03 -.198E-03 -.747E-04
-.118E+02 0.128E+02 -.194E+02 0.120E+02 -.130E+02 0.195E+02 -.279E+00 0.209E+00 -.872E-01 -.924E-04 0.204E-03 -.125E-03
-.119E+02 -.125E+02 0.194E+02 0.121E+02 0.127E+02 -.196E+02 -.263E+00 -.289E+00 0.751E-01 -.924E-04 -.170E-03 0.100E-03
0.130E+02 0.134E+02 0.185E+02 -.133E+02 -.136E+02 -.186E+02 0.225E+00 0.183E+00 0.109E+00 0.112E-03 0.177E-03 0.731E-04
-.128E+02 0.128E+02 0.183E+02 0.130E+02 -.130E+02 -.183E+02 -.243E+00 0.207E+00 0.144E+00 -.135E-03 0.205E-03 0.745E-04
0.117E+02 -.118E+02 0.192E+02 -.119E+02 0.121E+02 -.193E+02 0.281E+00 -.319E+00 0.110E+00 0.917E-04 -.198E-03 0.124E-03
0.118E+02 0.135E+02 -.194E+02 -.120E+02 -.137E+02 0.195E+02 0.268E+00 0.189E+00 -.953E-01 0.923E-04 0.176E-03 -.987E-04
-.129E+02 -.125E+02 -.183E+02 0.132E+02 0.127E+02 0.184E+02 -.229E+00 -.286E+00 -.132E+00 -.112E-03 -.171E-03 -.744E-04
-.125E+02 -.187E+02 -.302E+02 0.126E+02 0.181E+02 0.305E+02 -.584E-01 0.129E+01 -.217E+00 0.911E-04 -.152E-04 -.948E-04
0.125E+02 0.486E+00 -.300E+02 -.126E+02 -.521E+00 0.303E+02 0.540E-01 -.318E-01 -.249E+00 -.928E-04 -.774E-04 -.934E-04
0.125E+02 0.120E+01 0.300E+02 -.126E+02 -.110E+01 -.303E+02 0.542E-01 -.298E+00 0.249E+00 -.936E-04 -.381E-04 0.885E-04
-.125E+02 -.717E+00 0.300E+02 0.126E+02 0.735E+00 -.303E+02 -.542E-01 0.268E-01 0.249E+00 0.932E-04 0.725E-04 0.941E-04
-.224E+00 0.807E+01 0.208E+01 0.212E+00 -.776E+01 -.201E+01 0.945E-02 -.428E+00 -.839E-01 -.194E-05 -.926E-05 -.579E-05
0.190E-01 0.129E+00 -.164E+00 -.192E-01 -.129E+00 0.158E+00 -.785E-03 0.264E-02 -.537E-02 0.122E-05 0.695E-05 0.215E-05
0.205E+00 0.767E+01 -.191E+01 -.192E+00 -.731E+01 0.183E+01 -.851E-02 -.400E+00 0.757E-01 -.218E-05 0.149E-05 -.203E-05
-.190E-01 0.174E+00 0.158E+00 0.189E-01 -.173E+00 -.155E+00 0.881E-03 0.218E-02 0.605E-02 -.262E-05 0.688E-05 -.137E-05
0.316E+02 -.235E+01 0.130E+02 -.312E+02 0.225E+01 -.129E+02 -.380E+00 0.588E-01 -.880E-01 -.687E-04 0.365E-04 -.112E-03
-.316E+02 0.124E+01 0.130E+02 0.312E+02 -.116E+01 -.129E+02 0.379E+00 -.496E-01 -.823E-01 0.701E-04 -.385E-04 -.115E-03
-.316E+02 0.130E+01 -.130E+02 0.312E+02 -.122E+01 0.129E+02 0.379E+00 -.461E-01 0.818E-01 0.683E-04 -.443E-04 0.118E-03
0.315E+02 -.223E+01 -.130E+02 -.311E+02 0.213E+01 0.129E+02 -.375E+00 0.544E-01 0.839E-01 -.711E-04 0.290E-04 0.113E-03
-----------------------------------------------------------------------------------------------
-.607E-03 0.235E+00 -.214E-01 0.107E-13 -.173E-13 -.355E-14 -.561E-03 -.238E+00 0.201E-01 -.794E-05 -.446E-04 -.807E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -0.014693 -0.078754 -0.051259
2.07020 4.67217 2.03869 -0.062165 0.016667 0.022379
5.65357 0.34851 1.49040 -0.052714 -0.055310 -0.031794
5.09654 9.69285 5.01949 -0.028914 -0.009517 0.042553
5.65357 4.67217 1.49040 0.011815 0.015141 0.060588
5.09654 5.36919 5.01949 0.065777 -0.080754 -0.009935
1.51317 9.69285 5.56779 0.057950 -0.007633 0.024495
2.07020 0.34851 2.03869 0.023796 -0.053412 -0.053350
7.11856 2.45034 3.98833 0.006572 0.653057 0.003616
3.63155 7.53102 0.45924 -0.009432 -0.066333 -0.011168
0.04818 7.53102 3.06986 -0.009400 -0.197937 0.011211
3.53519 2.51034 6.59895 0.009436 0.044155 0.011041
0.00000 0.00000 3.52909 -0.002883 -0.120859 -0.013032
3.58337 0.00000 0.00000 -0.000930 0.002016 -0.010748
0.00000 5.02068 3.52909 0.004244 -0.038815 -0.003089
3.58337 5.02068 0.00000 0.000750 0.003258 0.008758
0.35256 2.51034 0.08055 0.017360 -0.040260 -0.014417
3.23081 7.53102 3.60964 -0.016753 0.030476 -0.014239
6.81418 7.53102 6.97764 -0.016645 0.029319 0.014528
3.93593 2.51034 3.44855 0.016829 -0.044505 0.013861
-----------------------------------------------------------------------------------
total drift: -0.001175 -0.002503 -0.001323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7585976696 eV
energy without entropy= -127.7585976696 energy(sigma->0) = -127.75859767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -653.60132249 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.52784762 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.16303068 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.53386073 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84047302 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89150659 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91150730 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91367964 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91362389 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91386005 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91363678 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91430580 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91465941 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91436859 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91287908 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91440174 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -641.84290393 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.98144195 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.71768317 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07814289 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34929980 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39225804 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39982856 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40101077 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40145344 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40153277 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40147842 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40160499 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40142436 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40161217 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40141118 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40161472 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.40148352 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -652.36527454 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.78780923 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.36359216 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.65726982 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.01786759 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.05629872 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08205440 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09708982 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07405468 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08703509 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08607352 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08511719 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08637401 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08513314 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08537619 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08619118 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 = -11.79605431
---------------------------------------------------
free energy TOTEN = -11.79605431 eV
energy without entropy = -11.79605431
----------------------------------------- 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 = -13.41980096
---------------------------------------------------
free energy TOTEN = -13.41980096 eV
energy without entropy = -13.41980096
----------------------------------------- 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 = -13.47455150
---------------------------------------------------
free energy TOTEN = -13.47455150 eV
energy without entropy = -13.47455150
----------------------------------------- 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 = -13.48170722
---------------------------------------------------
free energy TOTEN = -13.48170722 eV
energy without entropy = -13.48170722
----------------------------------------- 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 = -13.48283400
---------------------------------------------------
free energy TOTEN = -13.48283400 eV
energy without entropy = -13.48283400
----------------------------------------- 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 = -13.48301945
---------------------------------------------------
free energy TOTEN = -13.48301945 eV
energy without entropy = -13.48301945
----------------------------------------- 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 = -13.48305305
---------------------------------------------------
free energy TOTEN = -13.48305305 eV
energy without entropy = -13.48305305
----------------------------------------- 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 = -13.48306026
---------------------------------------------------
free energy TOTEN = -13.48306026 eV
energy without entropy = -13.48306026
----------------------------------------- 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 = -13.48306228
---------------------------------------------------
free energy TOTEN = -13.48306228 eV
energy without entropy = -13.48306228
----------------------------------------- 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 = -13.48306279
---------------------------------------------------
free energy TOTEN = -13.48306279 eV
energy without entropy = -13.48306279
----------------------------------------- Iteration 1( 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 = -13.48306293
---------------------------------------------------
free energy TOTEN = -13.48306293 eV
energy without entropy = -13.48306293
----------------------------------------- Iteration 1( 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 = -13.48306297
---------------------------------------------------
free energy TOTEN = -13.48306297 eV
energy without entropy = -13.48306297
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.966 -0.019 0.001
dielectric tensor component 1 : 10.607 -0.007 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76978713
---------------------------------------------------
free energy TOTEN = -11.76978713 eV
energy without entropy = -11.76978713
----------------------------------------- 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 = -13.14377104
---------------------------------------------------
free energy TOTEN = -13.14377104 eV
energy without entropy = -13.14377104
----------------------------------------- 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 = -13.19037934
---------------------------------------------------
free energy TOTEN = -13.19037934 eV
energy without entropy = -13.19037934
----------------------------------------- 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 = -13.19715656
---------------------------------------------------
free energy TOTEN = -13.19715656 eV
energy without entropy = -13.19715656
----------------------------------------- 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 = -13.19810303
---------------------------------------------------
free energy TOTEN = -13.19810303 eV
energy without entropy = -13.19810303
----------------------------------------- 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 = -13.19828563
---------------------------------------------------
free energy TOTEN = -13.19828563 eV
energy without entropy = -13.19828563
----------------------------------------- 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 = -13.19832026
---------------------------------------------------
free energy TOTEN = -13.19832026 eV
energy without entropy = -13.19832026
----------------------------------------- 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 = -13.19832855
---------------------------------------------------
free energy TOTEN = -13.19832855 eV
energy without entropy = -13.19832855
----------------------------------------- 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 = -13.19833070
---------------------------------------------------
free energy TOTEN = -13.19833070 eV
energy without entropy = -13.19833070
----------------------------------------- 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 = -13.19833134
---------------------------------------------------
free energy TOTEN = -13.19833134 eV
energy without entropy = -13.19833134
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.019 26.397 0.030
dielectric tensor component 2 : -0.007 10.404 0.011
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.43187686
---------------------------------------------------
free energy TOTEN = -11.43187686 eV
energy without entropy = -11.43187686
----------------------------------------- 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 = -12.98873883
---------------------------------------------------
free energy TOTEN = -12.98873883 eV
energy without entropy = -12.98873883
----------------------------------------- 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 = -13.04015266
---------------------------------------------------
free energy TOTEN = -13.04015266 eV
energy without entropy = -13.04015266
----------------------------------------- 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 = -13.04680863
---------------------------------------------------
free energy TOTEN = -13.04680863 eV
energy without entropy = -13.04680863
----------------------------------------- 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 = -13.04784473
---------------------------------------------------
free energy TOTEN = -13.04784473 eV
energy without entropy = -13.04784473
----------------------------------------- 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 = -13.04801471
---------------------------------------------------
free energy TOTEN = -13.04801471 eV
energy without entropy = -13.04801471
----------------------------------------- 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 = -13.04804615
---------------------------------------------------
free energy TOTEN = -13.04804615 eV
energy without entropy = -13.04804615
----------------------------------------- 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 = -13.04805360
---------------------------------------------------
free energy TOTEN = -13.04805360 eV
energy without entropy = -13.04805360
----------------------------------------- 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 = -13.04805557
---------------------------------------------------
free energy TOTEN = -13.04805557 eV
energy without entropy = -13.04805557
----------------------------------------- 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 = -13.04805610
---------------------------------------------------
free energy TOTEN = -13.04805610 eV
energy without entropy = -13.04805610
----------------------------------------- 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 = -13.04805624
---------------------------------------------------
free energy TOTEN = -13.04805624 eV
energy without entropy = -13.04805624
----------------------------------------- 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 = -13.04805628
---------------------------------------------------
free energy TOTEN = -13.04805628 eV
energy without entropy = -13.04805628
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.001 0.030 26.096
dielectric tensor component 3 : 0.000 0.011 10.297
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
10.606762 -0.006859 0.000314
-0.006877 10.403866 0.010729
0.000183 0.010729 10.296812
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.79605431
---------------------------------------------------
free energy TOTEN = -11.79605431 eV
energy without entropy = -11.79605431
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60225E+00 rms(broyden)= 0.60195E+00
rms(prec ) = 0.78953E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.41980096
---------------------------------------------------
free energy TOTEN = -13.41980096 eV
energy without entropy = -13.41980096
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30168E+00 rms(broyden)= 0.30164E+00
rms(prec ) = 0.37825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7813
1.7813
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34563389
-V(xc)+E(xc) XCENC = 0.24841829
PAW double counting = 1.40707987 -1.40760001
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.46108295
---------------------------------------------------
free energy TOTEN = -12.55881869 eV
energy without entropy = -12.55881869
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10353E+00 rms(broyden)= 0.10346E+00
rms(prec ) = 0.12191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0033
1.5998 2.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07687642
-V(xc)+E(xc) XCENC = 0.91884569
PAW double counting = 4.64553557 -4.64327616
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.06804958
---------------------------------------------------
free energy TOTEN = -12.22382089 eV
energy without entropy = -12.22382089
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22640E-01 rms(broyden)= 0.22599E-01
rms(prec ) = 0.27326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
1.0291 2.2306 1.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23399461
-V(xc)+E(xc) XCENC = 1.28530754
PAW double counting = 5.73390789 -5.72829697
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17472224
---------------------------------------------------
free energy TOTEN = -12.11779839 eV
energy without entropy = -12.11779839
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12492E-01 rms(broyden)= 0.12458E-01
rms(prec ) = 0.14324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
2.7011 1.0030 1.8238 1.4284
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27160677
-V(xc)+E(xc) XCENC = 1.33894511
PAW double counting = 5.58810501 -5.58248354
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17603632
---------------------------------------------------
free energy TOTEN = -12.10307650 eV
energy without entropy = -12.10307650
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58609E-02 rms(broyden)= 0.58418E-02
rms(prec ) = 0.61438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7392
2.6306 2.5137 1.5064 1.1788 0.8664
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29992434
-V(xc)+E(xc) XCENC = 1.39675523
PAW double counting = 5.48363375 -5.47783985
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18927548
---------------------------------------------------
free energy TOTEN = -12.08665070 eV
energy without entropy = -12.08665070
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13161E-02 rms(broyden)= 0.12958E-02
rms(prec ) = 0.14971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
2.9639 2.3625 1.5594 1.5594 1.0273 0.8228
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30305977
-V(xc)+E(xc) XCENC = 1.40237654
PAW double counting = 5.36262258 -5.35695948
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19041310
---------------------------------------------------
free energy TOTEN = -12.08543322 eV
energy without entropy = -12.08543322
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55668E-03 rms(broyden)= 0.54812E-03
rms(prec ) = 0.62725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
3.1484 2.5731 1.7698 1.2801 1.2801 0.9023 0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30534443
-V(xc)+E(xc) XCENC = 1.40677098
PAW double counting = 5.35014284 -5.34449616
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19102279
---------------------------------------------------
free energy TOTEN = -12.08394956 eV
energy without entropy = -12.08394956
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45640E-03 rms(broyden)= 0.45420E-03
rms(prec ) = 0.48138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6975
3.1672 2.6429 2.1842 1.4714 1.4714 0.9842 0.9842 0.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30585998
-V(xc)+E(xc) XCENC = 1.40739984
PAW double counting = 5.34190461 -5.33627294
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19167078
---------------------------------------------------
free energy TOTEN = -12.08449924 eV
energy without entropy = -12.08449924
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12884E-03 rms(broyden)= 0.12691E-03
rms(prec ) = 0.14378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7051
3.3971 2.7015 2.4240 1.7100 1.3830 1.2068 0.9788 0.8878 0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30575351
-V(xc)+E(xc) XCENC = 1.40734081
PAW double counting = 5.34845113 -5.34282116
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19093931
---------------------------------------------------
free energy TOTEN = -12.08372203 eV
energy without entropy = -12.08372203
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.75014E-04 rms(broyden)= 0.74183E-04
rms(prec ) = 0.76695E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6667
3.3898 2.7374 2.5747 1.7118 1.4070 1.4070 0.9898 0.9296 0.8735 0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30564575
-V(xc)+E(xc) XCENC = 1.40738799
PAW double counting = 5.35033890 -5.34470776
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19167976
---------------------------------------------------
free energy TOTEN = -12.08430638 eV
energy without entropy = -12.08430638
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26877E-04 rms(broyden)= 0.26244E-04
rms(prec ) = 0.29012E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
3.7534 2.8613 2.4085 2.0077 1.5708 1.3786 1.1464 0.9608 0.9608 0.7516
0.6324
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30564224
-V(xc)+E(xc) XCENC = 1.40734392
PAW double counting = 5.35182105 -5.34618962
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19131300
---------------------------------------------------
free energy TOTEN = -12.08397989 eV
energy without entropy = -12.08397989
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20114E-04 rms(broyden)= 0.19953E-04
rms(prec ) = 0.20538E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6837
4.0291 2.9089 2.5994 2.1887 1.5844 1.4086 1.1515 1.1515 0.9686 0.9395
0.6843 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562681
-V(xc)+E(xc) XCENC = 1.40734418
PAW double counting = 5.35188178 -5.34625101
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19156694
---------------------------------------------------
free energy TOTEN = -12.08421881 eV
energy without entropy = -12.08421881
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.87232E-05 rms(broyden)= 0.86515E-05
rms(prec ) = 0.91749E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
3.6708 2.9315 2.6695 2.2778 1.7368 1.3296 1.2908 1.2181 1.0111 0.9428
0.8276 0.6609 0.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562170
-V(xc)+E(xc) XCENC = 1.40734103
PAW double counting = 5.35239302 -5.34676221
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19149268
---------------------------------------------------
free energy TOTEN = -12.08414254 eV
energy without entropy = -12.08414254
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61052E-05 rms(broyden)= 0.60856E-05
rms(prec ) = 0.64865E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
3.8472 2.9480 2.6168 2.3459 1.8153 1.4506 1.4506 1.2221 1.0234 0.9461
0.8857 0.6836 0.6109 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562328
-V(xc)+E(xc) XCENC = 1.40733362
PAW double counting = 5.35228505 -5.34665428
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19138679
---------------------------------------------------
free energy TOTEN = -12.08404568 eV
energy without entropy = -12.08404568
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38066E-05 rms(broyden)= 0.37986E-05
rms(prec ) = 0.40778E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5952
4.2291 3.0131 2.7269 2.2075 2.0880 1.6908 1.3482 1.3482 1.0298 0.8983
0.8646 0.8646 0.6854 0.5965 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562307
-V(xc)+E(xc) XCENC = 1.40733508
PAW double counting = 5.35232645 -5.34669578
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19189175
---------------------------------------------------
free energy TOTEN = -12.08454906 eV
energy without entropy = -12.08454906
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18425E-05 rms(broyden)= 0.18355E-05
rms(prec ) = 0.19453E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
4.0668 3.0807 2.7339 2.3295 2.3295 1.6873 1.3746 1.3746 1.0538 0.9986
0.9178 0.9178 0.7399 0.6507 0.5501 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562238
-V(xc)+E(xc) XCENC = 1.40733642
PAW double counting = 5.35238337 -5.34675274
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19136207
---------------------------------------------------
free energy TOTEN = -12.08401741 eV
energy without entropy = -12.08401741
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32117E-05 rms(broyden)= 0.32095E-05
rms(prec ) = 0.33436E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
4.0530 3.0811 2.7449 2.3078 2.3078 1.7049 1.3825 1.3825 1.0175 1.0175
0.9420 0.9420 0.7496 0.6526 0.5571 0.3468 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562146
-V(xc)+E(xc) XCENC = 1.40733498
PAW double counting = 5.35236001 -5.34672937
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19158557
---------------------------------------------------
free energy TOTEN = -12.08424141 eV
energy without entropy = -12.08424141
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20862E-05 rms(broyden)= 0.20843E-05
rms(prec ) = 0.21753E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
3.8097 3.0541 2.7352 2.2907 2.2907 1.6767 1.3897 1.3897 1.0150 1.0150
0.9779 0.9779 0.8116 0.6712 0.5891 0.3816 0.3893 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562137
-V(xc)+E(xc) XCENC = 1.40733499
PAW double counting = 5.35235935 -5.34672872
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19135549
---------------------------------------------------
free energy TOTEN = -12.08401124 eV
energy without entropy = -12.08401124
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32019E-05 rms(broyden)= 0.32009E-05
rms(prec ) = 0.33945E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
3.8417 3.0505 2.7506 2.3131 2.3131 1.7015 1.3909 1.3909 1.0306 1.0306
0.9412 0.9412 0.8356 0.6838 0.6109 0.4641 0.4382 0.4382 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562135
-V(xc)+E(xc) XCENC = 1.40733452
PAW double counting = 5.35234621 -5.34671557
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19161331
---------------------------------------------------
free energy TOTEN = -12.08426951 eV
energy without entropy = -12.08426951
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27420E-05 rms(broyden)= 0.27410E-05
rms(prec ) = 0.28712E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
3.8478 3.0607 2.7655 2.3608 2.3608 1.6890 1.3784 1.3784 0.5281 1.0231
1.0231 0.9408 0.9408 0.5613 0.5613 0.8043 0.6989 0.6312 0.5001 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562135
-V(xc)+E(xc) XCENC = 1.40733464
PAW double counting = 5.35234547 -5.34671483
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19153464
---------------------------------------------------
free energy TOTEN = -12.08419072 eV
energy without entropy = -12.08419072
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31493E-05 rms(broyden)= 0.31485E-05
rms(prec ) = 0.33224E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
3.8399 3.0695 2.7698 2.3494 2.3494 1.6799 1.3784 1.3784 0.5761 0.7429
0.7429 1.0174 1.0174 0.9344 0.9344 0.8095 0.6894 0.6214 0.4742 0.2623
0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562137
-V(xc)+E(xc) XCENC = 1.40733470
PAW double counting = 5.35234477 -5.34671412
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19148821
---------------------------------------------------
free energy TOTEN = -12.08414425 eV
energy without entropy = -12.08414425
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28451E-05 rms(broyden)= 0.28443E-05
rms(prec ) = 0.29532E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
3.8537 3.0676 2.7724 2.3522 2.3522 1.6865 1.3804 1.3804 0.6754 0.8709
0.8709 1.0230 1.0230 0.9170 0.9170 0.8232 0.6900 0.6174 0.4652 0.2595
0.2595 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562145
-V(xc)+E(xc) XCENC = 1.40733474
PAW double counting = 5.35234419 -5.34671355
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19156792
---------------------------------------------------
free energy TOTEN = -12.08422399 eV
energy without entropy = -12.08422399
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31614E-05 rms(broyden)= 0.31607E-05
rms(prec ) = 0.33134E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
3.8899 3.0691 2.7782 2.3617 2.3617 1.6850 1.1427 1.1427 1.3828 1.3828
0.7348 1.0182 1.0182 0.9020 0.9020 0.8384 0.6925 0.6260 0.5006 0.4076
0.4076 0.1943 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562139
-V(xc)+E(xc) XCENC = 1.40733480
PAW double counting = 5.35234519 -5.34671455
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19146392
---------------------------------------------------
free energy TOTEN = -12.08411987 eV
energy without entropy = -12.08411987
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28803E-05 rms(broyden)= 0.28797E-05
rms(prec ) = 0.29497E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
3.9005 3.0854 2.7889 2.3415 2.3415 1.4600 1.4600 1.6904 1.3924 1.3924
0.7949 1.0270 1.0270 0.8871 0.8871 0.8588 0.6973 0.6272 0.5319 0.5319
0.4783 0.3776 0.1801 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30562146
-V(xc)+E(xc) XCENC = 1.40733500
PAW double counting = 5.35234645 -5.34671582
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19159667
---------------------------------------------------
free energy TOTEN = -12.08425250 eV
energy without entropy = -12.08425250
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.184 -0.016 0.001
dielectric tensor component 1 : 9.972 -0.006 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00363 -0.14137 0.00398 ( -0.00008 0.00120 -0.00011)
-0.14137 0.00338 -0.01450 ( 0.00120 0.00002 -0.00081)
0.00397 -0.01450 -0.00061 ( -0.00011 -0.00081 0.00015)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00011 -0.00446 0.00013
-0.00446 0.00011 -0.00046
0.00013 -0.00046 -0.00002
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.39207 0.02540 -2.12919 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 -4.42132 0.04954 2.15058 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -4.38952 -0.05218 -2.10587 ( 0.82157 6.00000)
5.09654 9.69285 5.01949 -4.38162 -0.02187 2.12571 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 -4.40673 0.04686 -2.14998 ( 0.82153 6.00000)
5.09654 5.36919 5.01949 -4.41179 0.07350 2.13084 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -4.40431 -0.07374 -2.12751 ( 0.82157 6.00000)
2.07020 0.34851 2.03869 -4.37355 -0.04823 2.10470 ( 0.82158 6.00000)
7.11856 2.45034 3.98833 -1.96021 0.02314 -0.20298 ( 0.82253 6.00000)
3.63155 7.53102 0.45924 -1.95958 0.00005 0.20248 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -1.96008 0.00041 -0.20264 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -1.96068 -0.00479 0.20239 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 7.99413 -0.04635 0.66590 ( -0.28804 12.00000)
3.58337 0.00000 0.00000 7.99968 -0.03416 -0.64603 ( -0.29194 12.00000)
0.00000 5.02068 3.52909 8.05600 0.02796 0.66519 ( -0.29546 12.00000)
3.58337 5.02068 0.00000 8.05129 0.04023 -0.68287 ( -0.29221 12.00000)
0.35256 2.51034 0.08055 2.69439 -0.00346 -0.20594 ( 1.67359 10.00000)
3.23081 7.53102 3.60964 2.69222 0.00556 0.20513 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 2.69391 -0.00582 -0.20547 ( 1.67362 10.00000)
3.93593 2.51034 3.44855 2.69038 -0.00186 0.20548 ( 1.67361 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14947 0.00017 -0.00008
--------------------------------------------------------------------------------------------------------
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 = -11.76978713
---------------------------------------------------
free energy TOTEN = -11.76978713 eV
energy without entropy = -11.76978713
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60333E+00 rms(broyden)= 0.60278E+00
rms(prec ) = 0.79604E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.14377104
---------------------------------------------------
free energy TOTEN = -13.14377104 eV
energy without entropy = -13.14377104
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30189E+00 rms(broyden)= 0.30180E+00
rms(prec ) = 0.37839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7450
1.7450
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35276259
-V(xc)+E(xc) XCENC = 0.24896746
PAW double counting = 1.40691668 -1.40745347
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13606868
---------------------------------------------------
free energy TOTEN = -12.24040060 eV
energy without entropy = -12.24040060
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10633E+00 rms(broyden)= 0.10622E+00
rms(prec ) = 0.12499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
1.4347 2.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.05860148
-V(xc)+E(xc) XCENC = 0.89273588
PAW double counting = 4.65470853 -4.65255441
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.74234057
---------------------------------------------------
free energy TOTEN = -11.90605205 eV
energy without entropy = -11.90605205
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34727E-01 rms(broyden)= 0.34667E-01
rms(prec ) = 0.41543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
0.9929 1.6696 2.2307
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.20800039
-V(xc)+E(xc) XCENC = 1.19852922
PAW double counting = 5.69065434 -5.68584950
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81234115
---------------------------------------------------
free energy TOTEN = -11.81700747 eV
energy without entropy = -11.81700747
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15837E-01 rms(broyden)= 0.15794E-01
rms(prec ) = 0.17788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
2.1382 2.1382 0.9227 1.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26976621
-V(xc)+E(xc) XCENC = 1.32278953
PAW double counting = 5.74111473 -5.73555885
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84001106
---------------------------------------------------
free energy TOTEN = -11.78143185 eV
energy without entropy = -11.78143185
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.68324E-02 rms(broyden)= 0.68076E-02
rms(prec ) = 0.76620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
2.7783 2.1342 1.4330 1.1586 0.8187
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29242561
-V(xc)+E(xc) XCENC = 1.36497211
PAW double counting = 5.54247949 -5.53688768
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84785049
---------------------------------------------------
free energy TOTEN = -11.76971218 eV
energy without entropy = -11.76971218
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24211E-02 rms(broyden)= 0.24071E-02
rms(prec ) = 0.26052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
2.8775 2.4942 1.5592 1.2546 0.9955 0.7714
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568011
-V(xc)+E(xc) XCENC = 1.39235876
PAW double counting = 5.42569703 -5.42007308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85413529
---------------------------------------------------
free energy TOTEN = -11.76183271 eV
energy without entropy = -11.76183271
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.70089E-03 rms(broyden)= 0.68900E-03
rms(prec ) = 0.76240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
3.0095 2.3920 1.7316 1.3834 1.0981 0.8446 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30826788
-V(xc)+E(xc) XCENC = 1.39622368
PAW double counting = 5.36755421 -5.36198406
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85435573
---------------------------------------------------
free energy TOTEN = -11.76082978 eV
energy without entropy = -11.76082978
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32701E-03 rms(broyden)= 0.32188E-03
rms(prec ) = 0.34623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
3.1492 2.4937 1.8907 1.3197 1.3197 0.9451 0.9451 0.7334
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30885331
-V(xc)+E(xc) XCENC = 1.39740548
PAW double counting = 5.37242281 -5.36684957
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85459064
---------------------------------------------------
free energy TOTEN = -11.76046523 eV
energy without entropy = -11.76046523
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31651E-03 rms(broyden)= 0.31524E-03
rms(prec ) = 0.33759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
3.1819 2.5544 2.5544 1.6318 1.4114 1.1404 0.9804 0.7965 0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30902442
-V(xc)+E(xc) XCENC = 1.39775653
PAW double counting = 5.37011620 -5.36454912
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85468269
---------------------------------------------------
free energy TOTEN = -11.76038350 eV
energy without entropy = -11.76038350
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42355E-04 rms(broyden)= 0.40267E-04
rms(prec ) = 0.43954E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6209
3.2107 2.6181 2.6181 1.6664 1.4645 1.1663 1.1078 0.9239 0.7821 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30882307
-V(xc)+E(xc) XCENC = 1.39762184
PAW double counting = 5.37652759 -5.37095911
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85480122
---------------------------------------------------
free energy TOTEN = -11.76043397 eV
energy without entropy = -11.76043397
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46915E-04 rms(broyden)= 0.46468E-04
rms(prec ) = 0.49036E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
3.4990 2.7832 2.5686 1.7632 1.5461 1.1762 1.1762 0.9229 0.8826 0.7520
0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30881240
-V(xc)+E(xc) XCENC = 1.39761668
PAW double counting = 5.37731356 -5.37174512
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85480744
---------------------------------------------------
free energy TOTEN = -11.76043472 eV
energy without entropy = -11.76043472
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12397E-04 rms(broyden)= 0.11984E-04
rms(prec ) = 0.12880E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
3.8578 2.8880 2.4819 2.1912 1.6254 1.2771 1.2771 1.0084 1.0084 0.8153
0.6943 0.5772
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30880367
-V(xc)+E(xc) XCENC = 1.39762429
PAW double counting = 5.37801011 -5.37244190
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482324
---------------------------------------------------
free energy TOTEN = -11.76043441 eV
energy without entropy = -11.76043441
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.89366E-05 rms(broyden)= 0.88100E-05
rms(prec ) = 0.96779E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
3.5882 2.9262 2.4975 2.4975 1.7453 1.4132 1.3025 1.0417 1.0220 0.9138
0.7858 0.6642 0.5289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879855
-V(xc)+E(xc) XCENC = 1.39762344
PAW double counting = 5.37822758 -5.37265987
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482725
---------------------------------------------------
free energy TOTEN = -11.76043465 eV
energy without entropy = -11.76043465
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46041E-05 rms(broyden)= 0.45449E-05
rms(prec ) = 0.49086E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6209
3.9290 3.0109 2.7063 2.4042 1.8360 1.6033 1.3499 1.1287 1.0525 0.9488
0.8034 0.7440 0.6565 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879507
-V(xc)+E(xc) XCENC = 1.39761196
PAW double counting = 5.37824267 -5.37267504
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482236
---------------------------------------------------
free energy TOTEN = -11.76043785 eV
energy without entropy = -11.76043785
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35248E-05 rms(broyden)= 0.35086E-05
rms(prec ) = 0.36835E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
3.9921 3.0031 2.6598 2.4011 1.9878 1.6388 1.3563 1.1988 1.0723 0.9408
0.7811 0.7811 0.7276 0.6150 0.4789
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879372
-V(xc)+E(xc) XCENC = 1.39761379
PAW double counting = 5.37834355 -5.37277603
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482410
---------------------------------------------------
free energy TOTEN = -11.76043650 eV
energy without entropy = -11.76043650
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14061E-05 rms(broyden)= 0.13870E-05
rms(prec ) = 0.14594E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
4.0971 3.0366 2.7067 2.3047 2.3047 1.6643 1.3945 1.2429 1.0960 0.9233
0.8834 0.8834 0.7729 0.6547 0.5255 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879394
-V(xc)+E(xc) XCENC = 1.39761432
PAW double counting = 5.37835200 -5.37278450
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482512
---------------------------------------------------
free energy TOTEN = -11.76043724 eV
energy without entropy = -11.76043724
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25107E-05 rms(broyden)= 0.25075E-05
rms(prec ) = 0.26116E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
4.3457 3.0603 2.7266 2.3707 2.3707 1.7007 1.4302 1.2466 1.1121 0.9452
0.8844 0.8844 0.7684 0.7255 0.6670 0.5207 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879376
-V(xc)+E(xc) XCENC = 1.39761442
PAW double counting = 5.37836260 -5.37279510
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482439
---------------------------------------------------
free energy TOTEN = -11.76043624 eV
energy without entropy = -11.76043624
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12540E-05 rms(broyden)= 0.12493E-05
rms(prec ) = 0.12874E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
4.4603 3.0689 2.6750 2.4129 2.4129 1.7436 1.4552 1.3652 1.0523 1.0523
0.9715 0.9715 0.8809 0.7893 0.6797 0.5994 0.4951 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879368
-V(xc)+E(xc) XCENC = 1.39761485
PAW double counting = 5.37838111 -5.37281363
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482573
---------------------------------------------------
free energy TOTEN = -11.76043708 eV
energy without entropy = -11.76043708
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16269E-05 rms(broyden)= 0.16257E-05
rms(prec ) = 0.16807E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
4.4123 3.0756 2.7444 2.2714 2.2714 1.7827 1.3236 1.3236 1.3657 1.2998
1.0502 0.9908 0.8871 0.7927 0.7033 0.6413 0.5221 0.4015 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879363
-V(xc)+E(xc) XCENC = 1.39761488
PAW double counting = 5.37838681 -5.37281933
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482492
---------------------------------------------------
free energy TOTEN = -11.76043619 eV
energy without entropy = -11.76043619
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12322E-05 rms(broyden)= 0.12305E-05
rms(prec ) = 0.12665E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
4.4939 3.0918 2.7574 2.2443 2.2443 1.7779 1.5308 1.5308 1.3574 1.2374
1.0556 0.9571 0.8566 0.7934 0.6947 0.5740 0.5574 0.5574 0.3297 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879363
-V(xc)+E(xc) XCENC = 1.39761479
PAW double counting = 5.37838383 -5.37281634
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482590
---------------------------------------------------
free energy TOTEN = -11.76043725 eV
energy without entropy = -11.76043725
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13937E-05 rms(broyden)= 0.13930E-05
rms(prec ) = 0.14356E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
4.5672 3.1018 2.7713 2.1619 2.1619 1.8670 1.5765 1.5765 1.3220 1.2760
1.0465 0.9646 0.8694 0.7951 0.6910 0.6053 0.5332 0.5332 0.4841 0.1669
0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879366
-V(xc)+E(xc) XCENC = 1.39761491
PAW double counting = 5.37838903 -5.37282156
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482501
---------------------------------------------------
free energy TOTEN = -11.76043629 eV
energy without entropy = -11.76043629
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12358E-05 rms(broyden)= 0.12346E-05
rms(prec ) = 0.12742E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
4.5882 3.1278 2.7976 2.2393 1.8676 1.8676 1.7797 1.7797 1.3235 1.2580
1.0435 0.9423 0.8304 0.7959 0.6189 0.6189 0.6834 0.6027 0.5228 0.4348
0.1371 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879366
-V(xc)+E(xc) XCENC = 1.39761497
PAW double counting = 5.37839111 -5.37282364
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482588
---------------------------------------------------
free energy TOTEN = -11.76043711 eV
energy without entropy = -11.76043711
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12024E-05 rms(broyden)= 0.12016E-05
rms(prec ) = 0.12351E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
4.6207 3.1264 2.7985 2.2504 1.8858 1.8858 1.7396 1.7396 1.2977 1.2977
1.0422 0.9474 0.8387 0.7919 0.6209 0.6209 0.6793 0.5776 0.5182 0.4818
0.1027 0.1820 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879367
-V(xc)+E(xc) XCENC = 1.39761500
PAW double counting = 5.37839270 -5.37282523
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482506
---------------------------------------------------
free energy TOTEN = -11.76043626 eV
energy without entropy = -11.76043626
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11910E-05 rms(broyden)= 0.11902E-05
rms(prec ) = 0.12306E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
4.5951 3.1293 2.7982 2.2413 1.8769 1.8769 1.7508 1.7508 1.2946 1.2946
1.0434 0.9432 0.8221 0.7936 0.6252 0.6252 0.6819 0.5930 0.5074 0.4326
0.1020 0.2178 0.2178 0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30879367
-V(xc)+E(xc) XCENC = 1.39761505
PAW double counting = 5.37839352 -5.37282605
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85482595
---------------------------------------------------
free energy TOTEN = -11.76043710 eV
energy without entropy = -11.76043710
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.016 24.553 0.001
dielectric tensor component 2 : -0.006 9.747 0.001
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.34683 -0.00208 0.02630 ( 0.00296 -0.00007 -0.00206)
-0.00210 -0.29425 0.02210 ( -0.00007 0.12053 0.00092)
0.02628 0.02212 0.28947 ( -0.00206 0.00092 0.00778)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.01094 -0.00007 0.00083
-0.00007 -0.00928 0.00070
0.00083 0.00070 0.00913
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.09318 -2.12249 0.02507 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 0.08566 -2.13967 -0.00224 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -0.07263 -2.14716 0.00253 ( 0.82157 6.00000)
5.09654 9.69285 5.01949 -0.08720 -2.15668 0.01525 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 0.07169 -2.13583 -0.00276 ( 0.82153 6.00000)
5.09654 5.36919 5.01949 0.05584 -2.12330 0.01797 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -0.05765 -2.15876 0.02299 ( 0.82157 6.00000)
2.07020 0.34851 2.03869 -0.06691 -2.14359 0.00201 ( 0.82158 6.00000)
7.11856 2.45034 3.98833 0.02892 -6.44765 -0.11562 ( 0.82253 6.00000)
3.63155 7.53102 0.45924 -0.01154 -6.45053 -0.02701 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -0.00659 -6.44892 0.01501 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -0.00617 -6.46000 -0.02605 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.06950 8.09839 0.85892 ( -0.28804 12.00000)
3.58337 0.00000 0.00000 -0.06767 8.05756 -0.83633 ( -0.29194 12.00000)
0.00000 5.02068 3.52909 0.05595 7.97020 -0.79059 ( -0.29546 12.00000)
3.58337 5.02068 0.00000 0.05910 8.05041 0.82094 ( -0.29221 12.00000)
0.35256 2.51034 0.08055 0.01310 2.70543 0.02447 ( 1.67359 10.00000)
3.23081 7.53102 3.60964 0.00486 2.69811 0.01806 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 0.00699 2.69852 -0.01265 ( 1.67362 10.00000)
3.93593 2.51034 3.44855 -0.02942 2.70583 -0.00870 ( 1.67361 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00001 0.04986 0.00127
--------------------------------------------------------------------------------------------------------
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 = -11.43187686
---------------------------------------------------
free energy TOTEN = -11.43187686 eV
energy without entropy = -11.43187686
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60354E+00 rms(broyden)= 0.60323E+00
rms(prec ) = 0.81297E+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 = -12.98873883
---------------------------------------------------
free energy TOTEN = -12.98873883 eV
energy without entropy = -12.98873883
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30005E+00 rms(broyden)= 0.30002E+00
rms(prec ) = 0.37925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
1.6819
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36373469
-V(xc)+E(xc) XCENC = 0.24818575
PAW double counting = 1.43033627 -1.43145105
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89937747
---------------------------------------------------
free energy TOTEN = -12.01604119 eV
energy without entropy = -12.01604119
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11112E+00 rms(broyden)= 0.11107E+00
rms(prec ) = 0.13090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
1.3737 2.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03708160
-V(xc)+E(xc) XCENC = 0.84922572
PAW double counting = 4.75959772 -4.75798892
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50121631
---------------------------------------------------
free energy TOTEN = -11.68746339 eV
energy without entropy = -11.68746339
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39428E-01 rms(broyden)= 0.39405E-01
rms(prec ) = 0.46632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
1.2358 1.5630 2.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21125416
-V(xc)+E(xc) XCENC = 1.16586008
PAW double counting = 5.98335212 -5.97897763
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.55094355
---------------------------------------------------
free energy TOTEN = -11.59196314 eV
energy without entropy = -11.59196314
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16697E-01 rms(broyden)= 0.16673E-01
rms(prec ) = 0.18761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
1.1788 1.1788 2.2253 2.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28232304
-V(xc)+E(xc) XCENC = 1.30151638
PAW double counting = 5.90587831 -5.90064191
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57710771
---------------------------------------------------
free energy TOTEN = -11.55267798 eV
energy without entropy = -11.55267798
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.74360E-02 rms(broyden)= 0.74225E-02
rms(prec ) = 0.84457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
2.5964 2.3595 1.4203 1.1431 0.8148
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30357782
-V(xc)+E(xc) XCENC = 1.35116649
PAW double counting = 5.63617485 -5.63075308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59207498
---------------------------------------------------
free energy TOTEN = -11.53906453 eV
energy without entropy = -11.53906453
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20078E-02 rms(broyden)= 0.19969E-02
rms(prec ) = 0.22669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
2.9935 2.3451 1.6310 1.1564 1.1564 0.7362
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31500964
-V(xc)+E(xc) XCENC = 1.37105122
PAW double counting = 5.47458225 -5.46917663
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59474459
---------------------------------------------------
free energy TOTEN = -11.53329740 eV
energy without entropy = -11.53329740
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54649E-03 rms(broyden)= 0.53831E-03
rms(prec ) = 0.63877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6100
3.0446 2.3084 1.7836 1.3226 1.1751 0.9358 0.6999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31967247
-V(xc)+E(xc) XCENC = 1.37807843
PAW double counting = 5.42217808 -5.41679997
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59499406
---------------------------------------------------
free energy TOTEN = -11.53120997 eV
energy without entropy = -11.53120997
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37124E-03 rms(broyden)= 0.36855E-03
rms(prec ) = 0.39421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
3.0837 2.1832 2.1832 1.3033 1.3033 1.0074 1.0074 0.6888
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31953278
-V(xc)+E(xc) XCENC = 1.37829558
PAW double counting = 5.42459970 -5.41922327
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59532068
---------------------------------------------------
free energy TOTEN = -11.53118144 eV
energy without entropy = -11.53118144
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19771E-03 rms(broyden)= 0.19655E-03
rms(prec ) = 0.22638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
3.5447 2.7411 2.3791 1.7091 1.3908 1.0693 1.0693 0.7967 0.6636
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31959751
-V(xc)+E(xc) XCENC = 1.37844041
PAW double counting = 5.43027644 -5.42490204
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59536120
---------------------------------------------------
free energy TOTEN = -11.53114389 eV
energy without entropy = -11.53114389
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56505E-04 rms(broyden)= 0.55587E-04
rms(prec ) = 0.65108E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
3.1313 2.5746 2.5746 1.6364 1.3504 1.1703 1.0430 1.0430 0.7802 0.6593
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937120
-V(xc)+E(xc) XCENC = 1.37840010
PAW double counting = 5.43222665 -5.42685577
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59559570
---------------------------------------------------
free energy TOTEN = -11.53119591 eV
energy without entropy = -11.53119591
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34348E-04 rms(broyden)= 0.33899E-04
rms(prec ) = 0.37072E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
3.3352 2.7374 2.4352 1.8015 1.4845 1.2639 1.0592 1.0592 0.8405 0.7264
0.6417
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31936223
-V(xc)+E(xc) XCENC = 1.37830605
PAW double counting = 5.43296622 -5.42759463
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59553108
---------------------------------------------------
free energy TOTEN = -11.53121568 eV
energy without entropy = -11.53121568
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16178E-04 rms(broyden)= 0.15984E-04
rms(prec ) = 0.17126E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6083
3.7296 2.8491 2.4651 2.0855 1.5246 1.2462 1.0460 1.0460 1.0010 1.0010
0.6954 0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935570
-V(xc)+E(xc) XCENC = 1.37832143
PAW double counting = 5.43303285 -5.42766165
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555042
---------------------------------------------------
free energy TOTEN = -11.53121349 eV
energy without entropy = -11.53121349
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.69463E-05 rms(broyden)= 0.68499E-05
rms(prec ) = 0.75969E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
3.3184 2.9017 2.5027 2.2764 1.8029 1.3646 1.2505 1.0564 1.0058 1.0058
0.8187 0.6741 0.5689
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935576
-V(xc)+E(xc) XCENC = 1.37832776
PAW double counting = 5.43337052 -5.42799963
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555376
---------------------------------------------------
free energy TOTEN = -11.53121087 eV
energy without entropy = -11.53121087
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56128E-05 rms(broyden)= 0.55929E-05
rms(prec ) = 0.61001E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
3.4629 2.9236 2.6264 2.2224 1.9220 1.5507 1.3026 1.0669 1.0281 1.0281
0.8099 0.7429 0.6768 0.5666
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935479
-V(xc)+E(xc) XCENC = 1.37831420
PAW double counting = 5.43327124 -5.42790057
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554472
---------------------------------------------------
free energy TOTEN = -11.53121464 eV
energy without entropy = -11.53121464
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38825E-05 rms(broyden)= 0.38744E-05
rms(prec ) = 0.42511E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
3.7759 2.9672 2.6652 2.2675 2.0239 1.6186 1.3230 1.1304 0.9964 0.9964
0.8492 0.8492 0.6940 0.6140 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935384
-V(xc)+E(xc) XCENC = 1.37831639
PAW double counting = 5.43333600 -5.42796540
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554599
---------------------------------------------------
free energy TOTEN = -11.53121284 eV
energy without entropy = -11.53121284
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10567E-05 rms(broyden)= 0.10477E-05
rms(prec ) = 0.11097E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
3.9815 3.0436 2.6798 2.3973 2.1368 1.6308 1.4211 1.2769 1.1270 1.0194
0.9067 0.9067 0.8071 0.6741 0.5732 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935371
-V(xc)+E(xc) XCENC = 1.37831798
PAW double counting = 5.43334795 -5.42797739
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554594
---------------------------------------------------
free energy TOTEN = -11.53121111 eV
energy without entropy = -11.53121111
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23006E-05 rms(broyden)= 0.22986E-05
rms(prec ) = 0.24550E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
3.7808 3.0744 2.7476 2.2845 2.2310 1.7182 1.4478 1.3638 1.0485 1.0485
0.9074 0.8929 0.8929 0.7762 0.6716 0.5668 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935324
-V(xc)+E(xc) XCENC = 1.37831783
PAW double counting = 5.43334685 -5.42797632
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554875
---------------------------------------------------
free energy TOTEN = -11.53121364 eV
energy without entropy = -11.53121364
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11949E-05 rms(broyden)= 0.11934E-05
rms(prec ) = 0.12220E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
3.9513 3.1003 2.8053 2.3091 2.3091 1.7872 1.4983 1.3300 1.0895 1.0895
0.9218 0.9218 0.9302 0.8111 0.6772 0.5815 0.4082 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935292
-V(xc)+E(xc) XCENC = 1.37831732
PAW double counting = 5.43333854 -5.42796799
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554713
---------------------------------------------------
free energy TOTEN = -11.53121218 eV
energy without entropy = -11.53121218
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19456E-05 rms(broyden)= 0.19448E-05
rms(prec ) = 0.20540E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
3.9762 3.1216 2.7902 2.3068 2.3068 1.7814 1.5006 1.3379 1.0748 1.0748
0.9857 0.9857 0.8517 0.7618 0.6751 0.6182 0.5668 0.3476 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935283
-V(xc)+E(xc) XCENC = 1.37831751
PAW double counting = 5.43333880 -5.42796825
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554919
---------------------------------------------------
free energy TOTEN = -11.53121396 eV
energy without entropy = -11.53121396
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11346E-05 rms(broyden)= 0.11338E-05
rms(prec ) = 0.11581E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
3.9977 3.1253 2.7874 2.3083 2.3083 1.7986 1.5036 1.3444 1.0823 1.0823
0.9826 0.9826 0.8647 0.7616 0.6706 0.5625 0.5311 0.5311 0.1480 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935280
-V(xc)+E(xc) XCENC = 1.37831750
PAW double counting = 5.43334014 -5.42796960
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554767
---------------------------------------------------
free energy TOTEN = -11.53121242 eV
energy without entropy = -11.53121242
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17992E-05 rms(broyden)= 0.17987E-05
rms(prec ) = 0.18893E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
4.0250 3.1303 2.7879 2.2988 2.2988 1.7989 1.4936 1.3449 1.0729 1.0729
0.9828 0.9828 0.8636 0.7704 0.6727 0.5712 0.5566 0.5566 0.3446 0.1206
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935276
-V(xc)+E(xc) XCENC = 1.37831751
PAW double counting = 5.43333949 -5.42796894
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554702
---------------------------------------------------
free energy TOTEN = -11.53121172 eV
energy without entropy = -11.53121172
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11543E-05 rms(broyden)= 0.11537E-05
rms(prec ) = 0.11784E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
4.0262 3.1315 2.7921 2.2932 2.2932 1.8058 1.4967 1.3455 1.0791 1.0791
0.9862 0.9862 0.8595 0.7633 0.6718 0.5689 0.5228 0.5228 0.0965 0.3290
0.3290 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935275
-V(xc)+E(xc) XCENC = 1.37831754
PAW double counting = 5.43334031 -5.42796976
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554913
---------------------------------------------------
free energy TOTEN = -11.53121378 eV
energy without entropy = -11.53121378
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17177E-05 rms(broyden)= 0.17173E-05
rms(prec ) = 0.17970E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
4.0274 3.1286 2.7883 2.2890 2.2890 1.8044 1.4897 1.3545 1.0796 1.0796
1.0002 1.0002 0.8583 0.7635 0.6716 0.5686 0.5146 0.5146 0.3721 0.3721
0.0921 0.3108 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935274
-V(xc)+E(xc) XCENC = 1.37831755
PAW double counting = 5.43333995 -5.42796941
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554654
---------------------------------------------------
free energy TOTEN = -11.53121118 eV
energy without entropy = -11.53121118
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11178E-05 rms(broyden)= 0.11173E-05
rms(prec ) = 0.11438E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
4.0288 3.1287 2.7891 2.3104 2.2578 1.8091 1.4903 1.3577 1.0772 1.0772
1.0024 1.0024 0.8562 0.7630 0.6716 0.5687 0.4752 0.4752 0.4071 0.4071
0.3160 0.2061 0.1024 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831757
PAW double counting = 5.43334032 -5.42796977
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555022
---------------------------------------------------
free energy TOTEN = -11.53121484 eV
energy without entropy = -11.53121484
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16769E-05 rms(broyden)= 0.16766E-05
rms(prec ) = 0.17506E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
4.0118 3.1291 2.7923 2.2804 2.2804 1.8134 1.4884 1.3703 1.0708 1.0708
1.0147 1.0147 0.8549 0.7666 0.6721 0.5699 0.5770 0.5770 0.3976 0.3976
0.3296 0.0724 0.1164 0.2073 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831757
PAW double counting = 5.43334033 -5.42796979
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554729
---------------------------------------------------
free energy TOTEN = -11.53121190 eV
energy without entropy = -11.53121190
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11306E-05 rms(broyden)= 0.11301E-05
rms(prec ) = 0.11568E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
3.9977 3.1258 2.7890 2.2809 2.2809 1.8133 1.4956 1.3725 1.0713 1.0713
1.0199 1.0199 0.8550 0.6395 0.6395 0.7720 0.6730 0.5719 0.1955 0.3802
0.3802 0.3442 0.0656 0.1055 0.1962 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935272
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334022 -5.42796968
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554865
---------------------------------------------------
free energy TOTEN = -11.53121326 eV
energy without entropy = -11.53121326
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16543E-05 rms(broyden)= 0.16539E-05
rms(prec ) = 0.17254E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
3.9919 3.1239 2.7868 2.2944 2.2944 1.7977 1.4916 1.3680 1.0743 1.0743
1.0192 1.0192 0.4173 0.8580 0.7726 0.6665 0.6665 0.6732 0.5724 0.3913
0.3913 0.3463 0.0055 0.0702 0.1115 0.1950 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935272
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334036 -5.42796980
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554821
---------------------------------------------------
free energy TOTEN = -11.53121280 eV
energy without entropy = -11.53121280
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11067E-05 rms(broyden)= 0.11063E-05
rms(prec ) = 0.11360E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
3.9892 3.1177 2.7753 2.2928 2.2928 1.8051 1.4866 1.3835 1.1004 1.1004
1.0193 1.0193 0.4395 0.8565 0.7738 0.6553 0.6553 0.6734 0.5726 0.3976
0.3976 0.3491 0.0085 0.0100 0.2585 0.1928 0.0695 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935272
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334016 -5.42796961
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554801
---------------------------------------------------
free energy TOTEN = -11.53121261 eV
energy without entropy = -11.53121261
----------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16125E-05 rms(broyden)= 0.16122E-05
rms(prec ) = 0.16811E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
3.9975 3.1167 2.7759 2.2957 2.2957 1.8126 1.4938 1.3700 1.0988 1.0988
1.0182 1.0182 0.8590 0.7736 0.6683 0.6683 0.6732 0.5724 0.4270 0.3932
0.3932 0.3539 0.2677 0.1914 0.0212 0.0212 0.1067 0.0146 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334024 -5.42796969
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555005
---------------------------------------------------
free energy TOTEN = -11.53121465 eV
energy without entropy = -11.53121465
----------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11093E-05 rms(broyden)= 0.11088E-05
rms(prec ) = 0.11390E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9964
3.9822 3.1132 2.7760 2.2882 2.2882 1.8207 1.4953 1.3671 1.0919 1.0919
1.0152 1.0152 0.8666 0.7750 0.7011 0.7011 0.6730 0.5720 0.4152 0.3842
0.3842 0.3550 0.2739 0.1919 0.1049 0.0681 0.0306 0.0306 0.0042 0.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334017 -5.42796961
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554857
---------------------------------------------------
free energy TOTEN = -11.53121316 eV
energy without entropy = -11.53121316
----------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15926E-05 rms(broyden)= 0.15923E-05
rms(prec ) = 0.16604E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
3.9797 3.1130 2.7751 2.2887 2.2887 1.8142 1.4928 1.3754 1.0982 1.0982
1.0146 1.0146 0.8629 0.7762 0.6989 0.6989 0.6734 0.5730 0.4177 0.3763
0.3763 0.3609 0.2737 0.1917 0.1049 0.0680 0.0323 0.0323 0.0215 0.0083
0.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334048 -5.42796993
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554870
---------------------------------------------------
free energy TOTEN = -11.53121330 eV
energy without entropy = -11.53121330
----------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10863E-05 rms(broyden)= 0.10860E-05
rms(prec ) = 0.11182E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
3.9698 3.1121 2.7796 2.2851 2.2851 1.8142 1.5051 1.3670 1.1020 1.1020
1.0100 1.0100 0.8693 0.7282 0.7282 0.7757 0.6735 0.5738 0.3930 0.3684
0.3684 0.3722 0.2767 0.1887 0.1030 0.0522 0.0522 0.0519 0.0673 0.0214
0.0214 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334067 -5.42797012
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555014
---------------------------------------------------
free energy TOTEN = -11.53121473 eV
energy without entropy = -11.53121473
----------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15433E-05 rms(broyden)= 0.15430E-05
rms(prec ) = 0.16111E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
3.9758 3.1137 2.7772 2.2870 2.2870 1.8029 1.5120 1.3587 1.0841 1.0841
1.0187 1.0187 0.8676 0.7579 0.7579 0.7677 0.6725 0.5720 0.3791 0.3719
0.3719 0.3635 0.2763 0.1873 0.0558 0.0582 0.0582 0.1015 0.0666 0.0293
0.0209 0.0063 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334052 -5.42796997
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554855
---------------------------------------------------
free energy TOTEN = -11.53121316 eV
energy without entropy = -11.53121316
----------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10942E-05 rms(broyden)= 0.10938E-05
rms(prec ) = 0.11278E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
3.9899 3.1058 2.7700 2.2941 2.2941 1.8090 1.5199 1.3539 1.1085 1.1085
1.0252 1.0252 0.8662 0.7395 0.7395 0.7679 0.6734 0.5763 0.3518 0.4232
0.3414 0.3414 0.2885 0.1854 0.0688 0.0628 0.0628 0.0230 0.0073 0.0202
0.0417 0.0417 0.0679 0.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831757
PAW double counting = 5.43334055 -5.42797000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554905
---------------------------------------------------
free energy TOTEN = -11.53121364 eV
energy without entropy = -11.53121364
----------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15258E-05 rms(broyden)= 0.15255E-05
rms(prec ) = 0.15923E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8625
3.9826 3.1038 2.7689 2.2956 2.2956 1.8045 1.5072 1.3659 1.1165 1.1165
1.0228 1.0228 0.8610 0.7663 0.7047 0.7047 0.6732 0.5759 0.3183 0.4288
0.3526 0.3526 0.2906 0.1857 0.0722 0.0722 0.0666 0.1043 0.0696 0.0509
0.0509 0.0274 0.0274 0.0202 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334042 -5.42796987
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554822
---------------------------------------------------
free energy TOTEN = -11.53121283 eV
energy without entropy = -11.53121283
----------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10986E-05 rms(broyden)= 0.10983E-05
rms(prec ) = 0.11342E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
3.9726 3.1019 2.7686 2.2986 2.2986 1.7948 1.5021 1.3659 1.1168 1.1168
1.0212 1.0212 0.7196 0.7196 0.8597 0.7661 0.6731 0.5755 0.3155 0.4306
0.3486 0.3486 0.2925 0.1860 0.0785 0.0785 0.1056 0.0609 0.0708 0.0552
0.0552 0.0324 0.0324 0.0202 0.0073 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334039 -5.42796984
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555195
---------------------------------------------------
free energy TOTEN = -11.53121655 eV
energy without entropy = -11.53121655
----------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15143E-05 rms(broyden)= 0.15141E-05
rms(prec ) = 0.15813E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
3.9754 3.1025 2.7668 2.3023 2.3023 1.7913 1.5141 1.3598 1.1117 1.1117
1.0242 1.0242 0.8604 0.7323 0.7323 0.7622 0.6727 0.5758 0.4418 0.3066
0.3469 0.3469 0.2943 0.1865 0.0848 0.0848 0.1071 0.0718 0.0575 0.0575
0.0610 0.0400 0.0400 0.0302 0.0202 0.0073 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334073 -5.42797019
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555211
---------------------------------------------------
free energy TOTEN = -11.53121672 eV
energy without entropy = -11.53121672
----------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10838E-05 rms(broyden)= 0.10835E-05
rms(prec ) = 0.11213E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
3.9771 3.1026 2.7667 2.3036 2.3036 1.7898 1.5134 1.3592 1.1115 1.1115
1.0254 1.0254 0.8603 0.7244 0.7244 0.7616 0.6727 0.5757 0.4422 0.3127
0.3493 0.3493 0.2948 0.1871 0.0828 0.0828 0.1074 0.0719 0.0576 0.0576
0.0611 0.0370 0.0370 0.0252 0.0252 0.0073 0.0093 0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334037 -5.42796983
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554956
---------------------------------------------------
free energy TOTEN = -11.53121417 eV
energy without entropy = -11.53121417
----------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15012E-05 rms(broyden)= 0.15010E-05
rms(prec ) = 0.15683E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7821
3.9662 3.1022 2.7633 2.2972 2.2972 1.7928 1.5305 1.3482 1.0899 1.0899
1.0261 1.0261 0.8638 0.7873 0.7873 0.7652 0.6733 0.5759 0.4257 0.2637
0.3363 0.3363 0.2938 0.1928 0.0997 0.0997 0.0614 0.0548 0.0548 0.1097
0.0357 0.0624 0.0624 0.0728 0.0582 0.0582 0.0202 0.0119 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334065 -5.42797010
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555155
---------------------------------------------------
free energy TOTEN = -11.53121614 eV
energy without entropy = -11.53121614
----------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10785E-05 rms(broyden)= 0.10783E-05
rms(prec ) = 0.11186E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7655
3.9761 3.1009 2.7620 2.2987 2.2987 1.7999 1.5261 1.3422 1.0917 1.0917
1.0265 1.0265 0.8692 0.7960 0.7960 0.7643 0.6726 0.5742 0.4149 0.3311
0.3311 0.2580 0.2953 0.1993 0.1140 0.1140 0.1128 0.0732 0.0732 0.0535
0.0535 0.0740 0.0603 0.0603 0.0584 0.0535 0.0368 0.0073 0.0202 0.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334065 -5.42797011
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555026
---------------------------------------------------
free energy TOTEN = -11.53121488 eV
energy without entropy = -11.53121488
----------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14862E-05 rms(broyden)= 0.14860E-05
rms(prec ) = 0.15536E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
3.9704 3.0982 2.7660 2.3233 2.3233 1.7899 1.5361 1.3550 1.1338 1.1338
1.0157 1.0157 0.8618 0.7643 0.7086 0.7086 0.6729 0.5746 0.3101 0.3877
0.3728 0.3728 0.2943 0.2153 0.1140 0.1140 0.1159 0.0817 0.0817 0.0856
0.0550 0.0550 0.0626 0.0744 0.0613 0.0613 0.0364 0.0202 0.0125 0.0073
0.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334074 -5.42797020
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555096
---------------------------------------------------
free energy TOTEN = -11.53121557 eV
energy without entropy = -11.53121557
----------------------------------------- Iteration 3( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10921E-05 rms(broyden)= 0.10918E-05
rms(prec ) = 0.11331E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
3.9654 3.0975 2.7687 2.3192 2.3192 1.7819 1.5383 1.3598 1.1346 1.1346
1.0201 1.0201 0.8605 0.7197 0.7197 0.7643 0.6731 0.5749 0.2936 0.3775
0.3653 0.3653 0.2843 0.2264 0.1081 0.1081 0.1184 0.0791 0.0791 0.0856
0.0856 0.0749 0.0621 0.0621 0.0570 0.0570 0.0606 0.0362 0.0202 0.0120
0.0174 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334057 -5.42797003
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554950
---------------------------------------------------
free energy TOTEN = -11.53121410 eV
energy without entropy = -11.53121410
----------------------------------------- Iteration 3( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14649E-05 rms(broyden)= 0.14647E-05
rms(prec ) = 0.15327E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
3.9678 3.1001 2.7704 2.3253 2.3253 1.7715 1.5474 1.3527 1.1328 1.1328
1.0238 1.0238 0.8593 0.7611 0.7089 0.7089 0.6731 0.5758 0.3979 0.3851
0.3851 0.3002 0.2863 0.2090 0.1119 0.1119 0.1157 0.0896 0.0806 0.0806
0.0551 0.0551 0.0613 0.0745 0.0611 0.0611 0.0365 0.0196 0.0099 0.0073
0.0204 0.0202 0.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334065 -5.42797010
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555069
---------------------------------------------------
free energy TOTEN = -11.53121530 eV
energy without entropy = -11.53121530
----------------------------------------- Iteration 3( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10949E-05 rms(broyden)= 0.10947E-05
rms(prec ) = 0.11355E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
3.9653 3.1006 2.7745 2.3291 2.3291 1.7804 1.5557 1.3519 1.1466 1.1466
1.0203 1.0203 0.8587 0.7596 0.6730 0.6748 0.6748 0.5760 0.4061 0.2939
0.3730 0.3730 0.2970 0.2205 0.1126 0.1205 0.1205 0.1186 0.0870 0.0870
0.0612 0.0560 0.0560 0.0851 0.0851 0.0750 0.0625 0.0625 0.0363 0.0202
0.0120 0.0181 0.0032 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831758
PAW double counting = 5.43334064 -5.42797009
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554928
---------------------------------------------------
free energy TOTEN = -11.53121389 eV
energy without entropy = -11.53121389
----------------------------------------- Iteration 3( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14609E-05 rms(broyden)= 0.14607E-05
rms(prec ) = 0.15281E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
3.8095 3.0226 2.7612 2.1764 2.1764 1.7913 1.4020 1.0619 1.0619 0.7402
0.7402 0.7357 0.6515 0.3716 0.3716 0.3107 0.3107 0.2358 0.1974 0.1974
0.1407 0.1407 0.1274 0.1274 0.1219 0.1219 0.1217 0.0909 0.0909 0.0603
0.0603 0.0439 0.0439 0.0534 0.0534 0.0230 0.0118 0.0078 0.0024 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935274
-V(xc)+E(xc) XCENC = 1.37831759
PAW double counting = 5.43334107 -5.42797052
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555006
---------------------------------------------------
free energy TOTEN = -11.53121466 eV
energy without entropy = -11.53121466
----------------------------------------- Iteration 3( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10473E-05 rms(broyden)= 0.10471E-05
rms(prec ) = 0.10868E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
3.8023 3.0235 2.7602 2.1752 2.1752 1.7913 1.4013 1.0569 1.0569 0.7410
0.7410 0.7387 0.6495 0.3727 0.3727 0.3106 0.3106 0.2449 0.2025 0.2025
0.1461 0.1461 0.1469 0.1469 0.1205 0.1205 0.1222 0.0902 0.0902 0.0636
0.0636 0.0440 0.0440 0.0523 0.0523 0.0346 0.0232 0.0119 0.0078 0.0021
0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935270
-V(xc)+E(xc) XCENC = 1.37831762
PAW double counting = 5.43334076 -5.42797021
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554919
---------------------------------------------------
free energy TOTEN = -11.53121373 eV
energy without entropy = -11.53121373
----------------------------------------- Iteration 3( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13862E-05 rms(broyden)= 0.13860E-05
rms(prec ) = 0.14467E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
3.7930 3.0266 2.7621 2.1512 2.1512 1.8175 1.4134 1.0694 1.0413 0.7153
0.7153 0.7264 0.7264 0.3897 0.4101 0.4101 0.3681 0.2212 0.2212 0.2225
0.2225 0.2094 0.1291 0.1435 0.1435 0.1096 0.1096 0.1022 0.1022 0.0616
0.0534 0.0534 0.0393 0.0636 0.0636 0.0588 0.0231 0.0044 0.0044 0.0117
0.0119 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935270
-V(xc)+E(xc) XCENC = 1.37831762
PAW double counting = 5.43334079 -5.42797023
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59555062
---------------------------------------------------
free energy TOTEN = -11.53121516 eV
energy without entropy = -11.53121516
----------------------------------------- Iteration 3( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10287E-05 rms(broyden)= 0.10284E-05
rms(prec ) = 0.10715E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
3.7917 3.0282 2.7622 2.1442 2.1442 1.8362 1.4185 1.0546 1.0546 0.7145
0.7145 0.7124 0.7124 0.4437 0.4183 0.4183 0.3340 0.3340 0.2383 0.2383
0.1986 0.1986 0.1304 0.1456 0.1456 0.1088 0.1088 0.1109 0.1109 0.0618
0.0538 0.0538 0.0836 0.0836 0.0594 0.0594 0.0386 0.0232 0.0043 0.0043
0.0131 0.0131 0.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935270
-V(xc)+E(xc) XCENC = 1.37831761
PAW double counting = 5.43334031 -5.42796975
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554999
---------------------------------------------------
free energy TOTEN = -11.53121453 eV
energy without entropy = -11.53121453
----------------------------------------- Iteration 3( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13851E-05 rms(broyden)= 0.13849E-05
rms(prec ) = 0.14453E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
3.8032 3.0282 2.7598 2.1428 2.1428 1.8397 1.4179 1.0490 1.0490 0.7223
0.7223 0.7257 0.7257 0.3930 0.4168 0.4168 0.3540 0.2413 0.2413 0.3142
0.1948 0.1948 0.1591 0.1591 0.1290 0.1081 0.1108 0.1108 0.1469 0.0804
0.0804 0.0948 0.0948 0.0669 0.0528 0.0528 0.0281 0.0281 0.0215 0.0215
0.0196 0.0033 0.0033 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935270
-V(xc)+E(xc) XCENC = 1.37831761
PAW double counting = 5.43334052 -5.42796997
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554980
---------------------------------------------------
free energy TOTEN = -11.53121434 eV
energy without entropy = -11.53121434
----------------------------------------- Iteration 3( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10239E-05 rms(broyden)= 0.10237E-05
rms(prec ) = 0.10677E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4793
3.5591 2.4341 2.4341 1.6411 1.6411 1.3067 0.8199 0.8199 0.4726 0.4726
0.3254 0.3689 0.3689 0.2369 0.2369 0.1599 0.1599 0.1302 0.1647 0.1647
0.1497 0.1497 0.1150 0.1150 0.0932 0.1131 0.0948 0.0948 0.0579 0.0398
0.0348 0.0348 0.0531 0.0531 0.0034 0.0034 0.0121 0.0121 0.0042 0.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935270
-V(xc)+E(xc) XCENC = 1.37831761
PAW double counting = 5.43334037 -5.42796982
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554751
---------------------------------------------------
free energy TOTEN = -11.53121206 eV
energy without entropy = -11.53121206
----------------------------------------- Iteration 3( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12886E-05 rms(broyden)= 0.12884E-05
rms(prec ) = 0.13342E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4792
3.4280 2.5001 2.3477 1.7339 1.5138 1.2492 1.2492 0.9212 0.4691 0.4006
0.4006 0.3136 0.3136 0.3097 0.2400 0.2400 0.2094 0.1614 0.1614 0.1447
0.1447 0.1254 0.1142 0.1142 0.1185 0.1185 0.0812 0.0812 0.0522 0.0522
0.0495 0.0387 0.0766 0.0562 0.0562 0.0280 0.0033 0.0033 0.0111 0.0111
0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935270
-V(xc)+E(xc) XCENC = 1.37831776
PAW double counting = 5.43334145 -5.42797092
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554978
---------------------------------------------------
free energy TOTEN = -11.53121418 eV
energy without entropy = -11.53121418
----------------------------------------- Iteration 3( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.95921E-06 rms(broyden)= 0.95897E-06
rms(prec ) = 0.99624E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4882
3.4721 2.4673 2.3862 1.6751 1.4880 1.3877 1.3877 0.8634 0.4420 0.4420
0.5023 0.5023 0.3493 0.3493 0.2244 0.2244 0.2741 0.2741 0.1673 0.1673
0.1356 0.1356 0.1218 0.1053 0.1053 0.0965 0.0965 0.1157 0.1157 0.0678
0.0646 0.0646 0.0471 0.0471 0.0458 0.0339 0.0228 0.0034 0.0034 0.0109
0.0109 0.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31935273
-V(xc)+E(xc) XCENC = 1.37831775
PAW double counting = 5.43334002 -5.42796948
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59554692
---------------------------------------------------
free energy TOTEN = -11.53121136 eV
energy without entropy = -11.53121136
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.001 0.001 24.084
dielectric tensor component 3 : 0.000 0.001 9.580
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.00317 0.05719 -0.00079 ( -0.00006 -0.00120 0.00007)
0.05721 0.00693 -0.10566 ( -0.00120 0.00010 -0.00112)
-0.00080 -0.10567 -0.00805 ( 0.00007 -0.00112 0.00027)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00010 0.00180 -0.00003
0.00180 0.00022 -0.00333
-0.00003 -0.00333 -0.00025
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06746 0.03004 -4.16166 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 2.08324 -0.05011 -4.16327 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -2.05032 -0.05103 -4.13335 ( 0.82157 6.00000)
5.09654 9.69285 5.01949 2.04677 0.02950 -4.15203 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 -2.07372 0.05391 -4.16683 ( 0.82153 6.00000)
5.09654 5.36919 5.01949 2.07541 -0.07345 -4.14831 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -2.05530 -0.07315 -4.13831 ( 0.82157 6.00000)
2.07020 0.34851 2.03869 2.03988 0.05220 -4.13776 ( 0.82158 6.00000)
7.11856 2.45034 3.98833 0.02075 -0.00459 -2.20883 ( 0.82253 6.00000)
3.63155 7.53102 0.45924 -0.01928 0.02851 -2.20840 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01891 0.00120 -2.20859 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -0.01954 0.00092 -2.20926 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.84287 -1.09676 7.76062 ( -0.28804 12.00000)
3.58337 0.00000 0.00000 0.84272 1.11610 7.76680 ( -0.29194 12.00000)
0.00000 5.02068 3.52909 -0.85439 1.13694 7.81735 ( -0.29546 12.00000)
3.58337 5.02068 0.00000 0.85463 -1.11991 7.81139 ( -0.29221 12.00000)
0.35256 2.51034 0.08055 -0.22445 0.01259 2.72680 ( 1.67359 10.00000)
3.23081 7.53102 3.60964 0.22461 0.00423 2.72998 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 -0.22382 -0.00253 2.72799 ( 1.67362 10.00000)
3.93593 2.51034 3.44855 0.22400 0.00648 2.73030 ( 1.67361 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00022 0.00109 0.03463
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.971782 -0.005643 0.000462
-0.005661 9.747037 0.000508
0.000339 0.000511 9.579854
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.971782 -0.005643 0.000462
-0.005661 9.747037 0.000508
0.000339 0.000511 9.579854
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00363 0.00338 -0.00061 -0.14137 -0.01450 0.00398
y 0.34683 -0.29425 0.28947 -0.00210 0.02212 0.02630
z 0.00317 0.00693 -0.00805 0.05721 -0.10567 -0.00079
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00011 0.00011 -0.00002 -0.00446 -0.00046 0.00013
y 0.01094 -0.00928 0.00913 -0.00007 0.00070 0.00083
z 0.00010 0.00022 -0.00025 0.00180 -0.00333 -0.00003
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.38460 0.02539 -2.12919
2 0.09318 -2.12498 0.02501
3 -2.06745 0.02999 -4.16339
ion 2
1 -4.41385 0.04953 2.15059
2 0.08566 -2.14216 -0.00230
3 2.08325 -0.05017 -4.16501
ion 3
1 -4.38204 -0.05219 -2.10586
2 -0.07263 -2.14966 0.00247
3 -2.05031 -0.05108 -4.13508
ion 4
1 -4.37415 -0.02188 2.12571
2 -0.08720 -2.15918 0.01519
3 2.04678 0.02945 -4.15376
ion 5
1 -4.39926 0.04685 -2.14998
2 0.07169 -2.13832 -0.00282
3 -2.07371 0.05386 -4.16856
ion 6
1 -4.40432 0.07349 2.13084
2 0.05584 -2.12580 0.01791
3 2.07542 -0.07350 -4.15004
ion 7
1 -4.39683 -0.07375 -2.12751
2 -0.05765 -2.16126 0.02293
3 -2.05529 -0.07321 -4.14004
ion 8
1 -4.36608 -0.04824 2.10471
2 -0.06691 -2.14608 0.00195
3 2.03989 0.05215 -4.13949
ion 9
1 -1.95274 0.02313 -0.20298
2 0.02892 -6.45014 -0.11569
3 0.02076 -0.00465 -2.21056
ion 10
1 -1.95211 0.00004 0.20248
2 -0.01154 -6.45303 -0.02708
3 -0.01927 0.02845 -2.21013
ion 11
1 -1.95260 0.00040 -0.20263
2 -0.00659 -6.45142 0.01495
3 0.01892 0.00115 -2.21032
ion 12
1 -1.95320 -0.00480 0.20239
2 -0.00617 -6.46249 -0.02611
3 -0.01953 0.00087 -2.21099
ion 13
1 8.00161 -0.04636 0.66591
2 -0.06950 8.09590 0.85886
3 -0.84286 -1.09681 7.75889
ion 14
1 8.00715 -0.03417 -0.64603
2 -0.06767 8.05507 -0.83639
3 0.84273 1.11605 7.76507
ion 15
1 8.06347 0.02796 0.66519
2 0.05595 7.96771 -0.79065
3 -0.85438 1.13689 7.81562
ion 16
1 8.05877 0.04022 -0.68286
2 0.05910 8.04791 0.82088
3 0.85464 -1.11996 7.80966
ion 17
1 2.70186 -0.00347 -0.20593
2 0.01310 2.70294 0.02440
3 -0.22444 0.01253 2.72507
ion 18
1 2.69969 0.00555 0.20513
2 0.00486 2.69562 0.01799
3 0.22463 0.00417 2.72825
ion 19
1 2.70138 -0.00583 -0.20547
2 0.00699 2.69603 -0.01272
3 -0.22381 -0.00258 2.72626
ion 20
1 2.69786 -0.00187 0.20549
2 -0.02942 2.70334 -0.00876
3 0.22402 0.00642 2.72857
--------------------------------------------------------------------------------------------------------
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 2.110 0.011 3.275
3 1.154 2.111 0.011 3.276
4 1.154 2.111 0.011 3.276
5 1.154 2.110 0.011 3.275
6 1.154 2.110 0.011 3.275
7 1.154 2.111 0.011 3.276
8 1.154 2.111 0.011 3.276
9 1.155 2.116 0.011 3.283
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.115 0.011 3.281
13 2.097 5.995 1.453 9.545
14 2.095 5.990 1.440 9.525
15 2.093 5.986 1.431 9.510
16 2.095 5.990 1.441 9.526
17 2.018 5.842 0.479 8.339
18 2.018 5.842 0.479 8.339
19 2.018 5.842 0.479 8.339
20 2.018 5.842 0.479 8.339
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 645.806
User time (sec): 639.911
System time (sec): 5.895
Elapsed time (sec): 659.816
Maximum memory used (kb): 198668.
Average memory used (kb): N/A
Minor page faults: 31520
Major page faults: 62
Voluntary context switches: 193459