vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.11.25 23:29:29
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.535 0.780- 15 2.52 16 2.61 19 3.21 18 3.35 17 3.49
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 1 2.52 9 2.55 11 2.55 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.61 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 3.49
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 3.35 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 3.21 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 0.780340000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 26 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 2.000000
0.250000 -0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 2.000000
-0.250000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 2.000000
0.000000 -0.333333 0.250000 2.000000
0.250000 0.333333 0.250000 2.000000
-0.250000 -0.333333 0.250000 2.000000
0.250000 -0.333333 -0.250000 2.000000
-0.250000 0.333333 -0.250000 2.000000
0.500000 0.333333 0.250000 2.000000
0.500000 -0.333333 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 2.000000
0.250000 -0.333333 0.500000 2.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 2.000000
0.034883 -0.033196 0.000000 2.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 2.000000
-0.034883 0.000000 0.035420 2.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 2.000000
0.000000 -0.033196 0.035420 2.000000
0.034883 0.033196 0.035420 2.000000
-0.034883 -0.033196 0.035420 2.000000
0.034883 -0.033196 -0.035420 2.000000
-0.034883 0.033196 -0.035420 2.000000
0.069767 0.033196 0.035420 2.000000
0.069767 -0.033196 0.035420 2.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 2.000000
0.034883 -0.033196 0.070840 2.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.250000 -0.333333 0.000000 0.02083333 6 t-inv F
0.500000 0.333333 0.000000 0.02083333 7 t-inv F
0.000000 0.000000 0.250000 0.02083333 8 t-inv F
0.250000 0.000000 0.250000 0.02083333 9 t-inv F
-0.250000 0.000000 0.250000 0.02083333 10 t-inv F
0.500000 0.000000 0.250000 0.02083333 11 t-inv F
0.000000 0.333333 0.250000 0.02083333 12 t-inv F
0.000000 -0.333333 0.250000 0.02083333 13 t-inv F
0.250000 0.333333 0.250000 0.02083333 14 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 15 t-inv F
0.250000 -0.333333 -0.250000 0.02083333 16 t-inv F
-0.250000 0.333333 -0.250000 0.02083333 17 t-inv F
0.500000 0.333333 0.250000 0.02083333 18 t-inv F
0.500000 -0.333333 0.250000 0.02083333 19 t-inv F
0.000000 0.000000 0.500000 0.02083333 20 t-inv F
0.250000 0.000000 0.500000 0.02083333 21 t-inv F
0.500000 0.000000 0.500000 0.02083333 22 t-inv F
0.000000 0.333333 0.500000 0.02083333 23 t-inv F
0.250000 0.333333 0.500000 0.02083333 24 t-inv F
0.250000 -0.333333 0.500000 0.02083333 25 t-inv F
0.500000 0.333333 0.500000 0.02083333 26 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
0.000000 -0.333333 0.000000 0.02083333 4 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 6 t-inv T
-0.500000 -0.333333 0.000000 0.02083333 7 t-inv T
0.000000 0.000000 -0.250000 0.02083333 8 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
0.250000 0.000000 -0.250000 0.02083333 10 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 11 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 12 t-inv T
0.000000 0.333333 -0.250000 0.02083333 13 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 14 t-inv T
0.250000 0.333333 -0.250000 0.02083333 15 t-inv T
-0.250000 0.333333 0.250000 0.02083333 16 t-inv T
0.250000 -0.333333 0.250000 0.02083333 17 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 18 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 19 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 21 t-inv T
0.000000 -0.333333 -0.500000 0.02083333 23 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 24 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 25 t-inv T
-0.500000 -0.333333 -0.500000 0.02083333 26 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 26 k-points in BZ NKDIM = 26 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 48
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.042
0.03488336 -0.03319604 0.00000000 0.042
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.042
-0.03488336 0.00000000 0.03541987 0.042
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.042
0.00000000 -0.03319604 0.03541987 0.042
0.03488336 0.03319604 0.03541987 0.042
-0.03488336 -0.03319604 0.03541987 0.042
0.03488336 -0.03319604 -0.03541987 0.042
-0.03488336 0.03319604 -0.03541987 0.042
0.06976672 0.03319604 0.03541987 0.042
0.06976672 -0.03319604 0.03541987 0.042
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.042
0.03488336 -0.03319604 0.07083973 0.042
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.042
0.25000000 -0.33333333 0.00000000 0.042
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.042
-0.25000000 0.00000000 0.25000000 0.042
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.042
0.00000000 -0.33333333 0.25000000 0.042
0.25000000 0.33333333 0.25000000 0.042
-0.25000000 -0.33333333 0.25000000 0.042
0.25000000 -0.33333333 -0.25000000 0.042
-0.25000000 0.33333333 -0.25000000 0.042
0.50000000 0.33333333 0.25000000 0.042
0.50000000 -0.33333333 0.25000000 0.042
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.042
0.25000000 -0.33333333 0.50000000 0.042
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78034000
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.50778475
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.2500-0.3333 0.0000 plane waves: 4800
k-point 7 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 8 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 9 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 10 : -0.2500 0.0000 0.2500 plane waves: 4804
k-point 11 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 12 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 13 : 0.0000-0.3333 0.2500 plane waves: 4804
k-point 14 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 15 : -0.2500-0.3333 0.2500 plane waves: 4798
k-point 16 : 0.2500-0.3333-0.2500 plane waves: 4798
k-point 17 : -0.2500 0.3333-0.2500 plane waves: 4798
k-point 18 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 19 : 0.5000-0.3333 0.2500 plane waves: 4788
k-point 20 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 21 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 22 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 23 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 24 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 25 : 0.2500-0.3333 0.5000 plane waves: 4790
k-point 26 : 0.5000 0.3333 0.5000 plane waves: 4800
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 270 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) : 0.6037727E+03 (-0.5419552E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2178.03351065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36907202
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00970787
eigenvalues EBANDS = -576.89055944
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.77270899 eV
energy without entropy = 603.78241686 energy(sigma->0) = 603.77756292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.7026144E+03 (-0.6921308E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2178.03351065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36907202
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.51466735
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84169105 eV
energy without entropy = -98.84169105 energy(sigma->0) = -98.84169105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13056
total energy-change (2. order) :-0.4039591E+02 (-0.4033117E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2178.03351065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36907202
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.91057869
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.23760240 eV
energy without entropy = -139.23760240 energy(sigma->0) = -139.23760240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9152
total energy-change (2. order) :-0.3669373E+00 (-0.3669056E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2178.03351065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36907202
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.27751604
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60453974 eV
energy without entropy = -139.60453974 energy(sigma->0) = -139.60453974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.6384613E-02 (-0.6384538E-02)
number of electron 160.0000182 magnetization
augmentation part -16.1304924 magnetization
Broyden mixing:
rms(total) = 0.31197E+01 rms(broyden)= 0.31194E+01
rms(prec ) = 0.36180E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2178.03351065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36907202
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.28390065
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61092436 eV
energy without entropy = -139.61092436 energy(sigma->0) = -139.61092436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1189305E+02 (-0.3268758E+01)
number of electron 160.0000171 magnetization
augmentation part -15.2621598 magnetization
Broyden mixing:
rms(total) = 0.15989E+01 rms(broyden)= 0.15987E+01
rms(prec ) = 0.16451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
1.4375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2115.74862023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.04717703
PAW double counting = 10941.43684566 -10832.15032344
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.97636068
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71787732 eV
energy without entropy = -127.71787732 energy(sigma->0) = -127.71787732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3321655E-01 (-0.2661642E+00)
number of electron 160.0000166 magnetization
augmentation part -15.3015219 magnetization
Broyden mixing:
rms(total) = 0.87418E+00 rms(broyden)= 0.87406E+00
rms(prec ) = 0.89984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8325
1.2138 2.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2105.97653425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.64343563
PAW double counting = 13438.41505074 -13331.99798684
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.50846349
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75109388 eV
energy without entropy = -127.75109388 energy(sigma->0) = -127.75109388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7936
total energy-change (2. order) :-0.6694075E-01 (-0.8336783E-01)
number of electron 160.0000166 magnetization
augmentation part -15.4882233 magnetization
Broyden mixing:
rms(total) = 0.15278E+00 rms(broyden)= 0.15272E+00
rms(prec ) = 0.20804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
2.3754 1.0581 1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2118.56768928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.73764214
PAW double counting = 16322.07181000 -16212.33514478
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.39805703
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.81803463 eV
energy without entropy = -127.81803463 energy(sigma->0) = -127.81803463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5263997E-01 (-0.2970745E-01)
number of electron 160.0000166 magnetization
augmentation part -15.3727544 magnetization
Broyden mixing:
rms(total) = 0.48342E-01 rms(broyden)= 0.48317E-01
rms(prec ) = 0.58945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
2.2653 1.3620 0.9830 0.9830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2113.62946471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.76253560
PAW double counting = 16171.70592861 -16063.00472365
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.27307484
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76539466 eV
energy without entropy = -127.76539466 energy(sigma->0) = -127.76539466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.3944465E-03 (-0.1842321E-02)
number of electron 160.0000166 magnetization
augmentation part -15.3999354 magnetization
Broyden mixing:
rms(total) = 0.21999E-01 rms(broyden)= 0.21993E-01
rms(prec ) = 0.27633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
2.6476 2.2772 1.0560 1.0560 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2115.96670746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.84121873
PAW double counting = 16101.63651213 -15992.51343374
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.43678309
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76578910 eV
energy without entropy = -127.76578910 energy(sigma->0) = -127.76578910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.1993691E-02 (-0.2924751E-03)
number of electron 160.0000166 magnetization
augmentation part -15.3946361 magnetization
Broyden mixing:
rms(total) = 0.13300E-01 rms(broyden)= 0.13299E-01
rms(prec ) = 0.15497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
2.5731 2.3148 1.2104 1.0901 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2117.33114173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97463792
PAW double counting = 16119.50712581 -16010.07314340
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.51866574
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76778279 eV
energy without entropy = -127.76778279 energy(sigma->0) = -127.76778279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) : 0.7240954E-04 (-0.6451951E-04)
number of electron 160.0000166 magnetization
augmentation part -15.3880038 magnetization
Broyden mixing:
rms(total) = 0.37917E-02 rms(broyden)= 0.37905E-02
rms(prec ) = 0.41522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6100 2.6100 1.4157 1.4157 0.9791 0.9791 0.8105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2116.98561341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96739868
PAW double counting = 16109.43277184 -16000.08718332
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.76848851
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76771039 eV
energy without entropy = -127.76771039 energy(sigma->0) = -127.76771039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.4658691E-04 (-0.6613439E-05)
number of electron 160.0000166 magnetization
augmentation part -15.3889775 magnetization
Broyden mixing:
rms(total) = 0.26298E-02 rms(broyden)= 0.26298E-02
rms(prec ) = 0.31134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.8207 2.4244 1.5769 1.5769 0.9818 0.9818 0.8834 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2117.06747516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97016070
PAW double counting = 16095.58663128 -15986.24797711
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.68250102
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76775697 eV
energy without entropy = -127.76775697 energy(sigma->0) = -127.76775697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) :-0.1483268E-05 (-0.2682726E-05)
number of electron 160.0000166 magnetization
augmentation part -15.3879519 magnetization
Broyden mixing:
rms(total) = 0.44529E-03 rms(broyden)= 0.44511E-03
rms(prec ) = 0.51713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
2.9556 2.4139 1.9725 1.3115 1.3115 0.9821 0.9821 0.8440 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2117.02214608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97260747
PAW double counting = 16100.46676758 -15991.14436634
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.71402542
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76775846 eV
energy without entropy = -127.76775846 energy(sigma->0) = -127.76775846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.1104048E-05 (-0.2939597E-06)
number of electron 160.0000166 magnetization
augmentation part -15.3879292 magnetization
Broyden mixing:
rms(total) = 0.43395E-03 rms(broyden)= 0.43377E-03
rms(prec ) = 0.49642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
3.1201 2.6450 1.8494 1.8494 1.3997 1.2373 0.9287 0.9287 0.7910 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2117.01705852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97309170
PAW double counting = 16100.61312605 -15991.29565395
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.71466918
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76775956 eV
energy without entropy = -127.76775956 energy(sigma->0) = -127.76775956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8320
total energy-change (2. order) : 0.8750976E-07 (-0.1258046E-06)
number of electron 160.0000166 magnetization
augmentation part -15.3879292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.18521741
-Hartree energ DENC = -2117.03612029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97373718
PAW double counting = 16100.27800224 -15990.95759275
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.69919019
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76775947 eV
energy without entropy = -127.76775947 energy(sigma->0) = -127.76775947
--------------------------------------------------------------------------------------------------------
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 -86.4188 12 -86.4436 13 -80.3266 14 -80.3344 15 -80.2787
16 -80.3653 17 -35.0280 18 -35.0058 19 -35.0365 20 -35.0179
E-fermi : 3.9328 XC(G=0): -9.4175 alpha+bet :-11.1188
Fermi energy: 3.9327760022
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k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
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2 -45.3211 2.00000
3 -45.3132 2.00000
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128 11.9151 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3480 2.00000
2 -45.3211 2.00000
3 -45.3132 2.00000
4 -45.2723 2.00000
5 -23.3930 2.00000
6 -23.3887 2.00000
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9 -23.3677 2.00000
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14 -23.3256 2.00000
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19 -22.8096 2.00000
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21 -8.8697 2.00000
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26 -8.4165 2.00000
27 -8.2490 2.00000
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29 -8.0547 2.00000
30 -8.0503 2.00000
31 -8.0364 2.00000
32 -8.0332 2.00000
33 -7.5772 2.00000
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35 -7.4717 2.00000
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42 -6.9129 2.00000
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115 10.1364 0.00000
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120 10.4779 0.00000
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124 11.4760 0.00000
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127 11.7668 0.00000
128 11.7945 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.534 45.403 -0.001 -0.001 0.001 -0.002 -0.002 0.002
45.403 52.144 -0.002 -0.002 0.001 -0.002 -0.002 0.002
-0.001 -0.002 8.263 -0.000 0.000 11.201 -0.000 0.000
-0.001 -0.002 -0.000 8.267 0.004 -0.000 11.207 0.005
0.001 0.001 0.000 0.004 8.267 0.000 0.005 11.207
-0.002 -0.002 11.201 -0.000 0.000 15.203 -0.001 0.000
-0.002 -0.002 -0.000 11.207 0.005 -0.001 15.210 0.007
0.002 0.002 0.000 0.005 11.207 0.000 0.007 15.210
total augmentation occupancy for first ion, spin component: 1
9.214 -4.970 -0.142 -0.359 -0.023 0.055 0.170 0.025
-4.970 3.063 0.126 0.295 0.005 -0.045 -0.132 -0.015
-0.142 0.126 3.790 0.007 -0.007 -1.053 0.005 0.002
-0.359 0.295 0.007 4.372 0.568 0.005 -1.370 -0.310
-0.023 0.005 -0.007 0.568 4.349 0.001 -0.310 -1.361
0.055 -0.045 -1.053 0.005 0.001 0.314 -0.002 -0.001
0.170 -0.132 0.005 -1.370 -0.310 -0.002 0.458 0.141
0.025 -0.015 0.002 -0.310 -1.361 -0.001 0.141 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 -3054.28167 -2955.11857 -3029.81068 4.78182 1.84013 3.57750
Hartree 685.20699 738.78791 693.02916 2.13452 1.04770 1.73828
E(xc) -591.89175 -591.72112 -591.82416 0.01255 0.00213 0.00558
Local -505.76728 -658.87225 -537.93200 -7.00554 -2.98968 -5.27079
n-local 708.32047 709.75910 709.54006 0.03707 0.02181 0.03350
augment -226.21798 -226.24496 -226.48753 0.00689 0.00679 0.00918
Kinetic 2417.41981 2416.27192 2416.17671 0.11926 0.07337 0.00016
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9482607 -1.8748293 -2.0453116 0.0865627 0.0022534 0.0934159
in kB -6.1454034 -5.9137783 -6.4515312 0.2730450 0.0071080 0.2946621
external PRESSURE = -6.1702376 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
-----------------------------------------------------------------------------------------------
0.395E+01 -.124E+02 -.283E+02 -.442E+01 0.125E+02 0.280E+02 0.697E+00 -.187E+00 0.670E+00 0.764E-04 -.162E-03 -.409E-04
-.123E+02 0.127E+02 -.163E+02 0.126E+02 -.129E+02 0.164E+02 -.305E+00 0.247E+00 -.241E+00 -.625E-04 0.159E-03 -.127E-03
-.124E+02 -.126E+02 0.189E+02 0.126E+02 0.129E+02 -.190E+02 -.253E+00 -.251E+00 0.976E-01 -.516E-04 -.165E-03 0.128E-03
0.123E+02 0.126E+02 0.187E+02 -.126E+02 -.128E+02 -.188E+02 0.254E+00 0.251E+00 0.117E+00 0.148E-03 0.164E-03 0.392E-04
-.125E+02 0.126E+02 0.196E+02 0.127E+02 -.128E+02 -.196E+02 -.371E+00 0.240E+00 -.441E-01 -.132E-03 0.162E-03 0.310E-04
0.123E+02 -.126E+02 0.181E+02 -.126E+02 0.129E+02 -.182E+02 0.225E+00 -.252E+00 0.119E+00 0.866E-04 -.159E-03 0.121E-03
0.124E+02 0.126E+02 -.191E+02 -.126E+02 -.129E+02 0.192E+02 0.253E+00 0.250E+00 -.100E+00 0.483E-04 0.167E-03 -.128E-03
-.123E+02 -.126E+02 -.187E+02 0.126E+02 0.129E+02 0.188E+02 -.252E+00 -.248E+00 -.114E+00 -.144E-03 -.164E-03 -.403E-04
-.122E+02 0.554E+00 -.300E+02 0.123E+02 -.571E+00 0.303E+02 -.804E-01 -.221E-01 -.266E+00 0.769E-04 -.730E-04 -.893E-04
0.130E+02 0.514E+00 -.298E+02 -.131E+02 -.540E+00 0.300E+02 0.188E-01 -.109E-01 -.279E+00 -.737E-04 -.381E-04 -.817E-04
0.129E+02 -.594E+00 0.307E+02 -.130E+02 0.623E+00 -.310E+02 0.291E-01 0.181E-01 0.205E+00 -.845E-04 0.741E-04 0.920E-04
-.123E+02 -.367E+00 0.298E+02 0.124E+02 0.377E+00 -.300E+02 -.776E-01 0.162E-01 0.242E+00 0.852E-04 0.337E-04 0.984E-04
0.772E-01 -.114E+00 0.839E-01 -.758E-01 0.104E+00 -.838E-01 0.680E-03 -.657E-03 0.310E-03 -.790E-06 -.132E-05 0.125E-05
0.746E-01 0.955E-01 -.625E-01 -.752E-01 -.856E-01 0.604E-01 0.158E-02 0.444E-03 0.442E-03 0.992E-06 0.174E-05 0.651E-05
0.510E+01 0.122E+01 0.458E+01 -.496E+01 -.117E+01 -.440E+01 -.209E+00 -.429E-01 -.240E+00 -.323E-04 -.182E-05 -.974E-07
0.481E+01 -.860E+00 0.101E+01 -.460E+01 0.816E+00 -.875E+00 -.212E+00 0.403E-01 -.134E+00 0.234E-04 -.243E-05 0.394E-04
0.311E+02 -.123E+01 0.130E+02 -.307E+02 0.120E+01 -.129E+02 -.367E+00 0.338E-01 -.963E-01 -.674E-04 0.403E-05 -.912E-04
-.325E+02 -.131E+01 0.135E+02 0.321E+02 0.129E+01 -.135E+02 0.405E+00 0.302E-01 -.105E+00 0.650E-04 0.173E-04 -.105E-03
-.326E+02 0.135E+01 -.131E+02 0.322E+02 -.132E+01 0.130E+02 0.427E+00 -.549E-01 0.634E-01 0.509E-04 -.905E-05 0.940E-04
0.313E+02 0.466E+00 -.127E+02 -.309E+02 -.465E+00 0.127E+02 -.387E+00 0.231E-02 0.814E-01 -.522E-04 -.115E-04 0.786E-04
-----------------------------------------------------------------------------------------------
0.203E+00 -.595E-01 0.228E-01 -.568E-13 0.694E-14 0.107E-13 -.203E+00 0.595E-01 -.225E-01 -.398E-04 -.277E-05 0.258E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.50778 0.227123 -0.015335 0.364567
2.07020 4.67217 2.03869 0.008553 0.035246 -0.156805
5.65357 0.34851 1.49040 -0.030661 -0.036382 -0.001313
5.09654 9.69285 5.01949 0.017231 0.036197 0.021767
5.65357 4.67217 1.49040 -0.092838 0.032662 -0.076310
5.09654 5.36919 5.01949 -0.014982 -0.036101 0.036156
1.51317 9.69285 5.56779 0.025410 0.035749 -0.005191
2.07020 0.34851 2.03869 -0.016686 -0.035075 -0.019674
7.11856 2.51034 3.98833 -0.004244 -0.038296 -0.017229
3.63155 7.53102 0.45924 -0.033610 -0.036892 -0.029362
0.04818 7.53102 3.06986 -0.029456 0.047844 -0.023087
3.53519 2.51034 6.59895 -0.002764 0.026492 0.007080
0.00000 0.00000 3.52909 0.002164 -0.010479 0.000390
3.58337 0.00000 0.00000 0.000926 0.010304 -0.001715
0.00000 5.02068 3.52909 -0.069996 0.003239 -0.061780
3.58337 5.02068 0.00000 -0.001249 -0.004168 -0.003819
0.35256 2.51034 0.08055 0.011024 -0.002171 -0.018500
3.23081 7.53102 3.60964 -0.014237 0.007287 -0.027544
6.81418 7.53102 6.97764 0.000534 -0.023511 -0.002230
3.93593 2.51034 3.44855 0.017760 0.003390 0.014598
-----------------------------------------------------------------------------------
total drift: -0.000052 -0.000072 0.000303
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7677594721 eV
energy without entropy= -127.7677594721 energy(sigma->0) = -127.76775947
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -652.23990242 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.71424318 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.17517987 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.53820503 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.83803299 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91276416 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90586740 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90282275 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90817217 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90761158 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90720392 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90750861 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90749062 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90746112 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90763068 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90751978 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90767531 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90755659 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -640.31850571 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.02991872 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.65469512 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.02127027 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29229319 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33457945 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34060735 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34226128 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34282239 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34291569 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34294356 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34292045 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34290552 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34289536 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34291510 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34290544 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34291668 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34292108 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.83977442 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.80508407 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.33628559 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.68290924 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.02488081 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.06268338 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08578307 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08232657 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08222054 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08223291 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08308575 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08341625 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08349543 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08354586 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08356148 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08362894 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08358162 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08368753 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 = -11.82179313
---------------------------------------------------
free energy TOTEN = -11.82179313 eV
energy without entropy = -11.82179313
----------------------------------------- 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 = -13.40726334
---------------------------------------------------
free energy TOTEN = -13.40726334 eV
energy without entropy = -13.40726334
----------------------------------------- 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 = -13.46296936
---------------------------------------------------
free energy TOTEN = -13.46296936 eV
energy without entropy = -13.46296936
----------------------------------------- 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 = -13.47035094
---------------------------------------------------
free energy TOTEN = -13.47035094 eV
energy without entropy = -13.47035094
----------------------------------------- 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 = -13.47146395
---------------------------------------------------
free energy TOTEN = -13.47146395 eV
energy without entropy = -13.47146395
----------------------------------------- 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 = -13.47163285
---------------------------------------------------
free energy TOTEN = -13.47163285 eV
energy without entropy = -13.47163285
----------------------------------------- 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 = -13.47166317
---------------------------------------------------
free energy TOTEN = -13.47166317 eV
energy without entropy = -13.47166317
----------------------------------------- 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 = -13.47166945
---------------------------------------------------
free energy TOTEN = -13.47166945 eV
energy without entropy = -13.47166945
----------------------------------------- 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 = -13.47167131
---------------------------------------------------
free energy TOTEN = -13.47167131 eV
energy without entropy = -13.47167131
----------------------------------------- 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 = -13.47167176
---------------------------------------------------
free energy TOTEN = -13.47167176 eV
energy without entropy = -13.47167176
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.943 0.006 0.024
dielectric tensor component 1 : 10.599 0.002 0.009
--------------------------------------------------------------------------------------------------------
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 = -11.82244058
---------------------------------------------------
free energy TOTEN = -11.82244058 eV
energy without entropy = -11.82244058
----------------------------------------- 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 = -13.14109754
---------------------------------------------------
free energy TOTEN = -13.14109754 eV
energy without entropy = -13.14109754
----------------------------------------- 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 = -13.18763670
---------------------------------------------------
free energy TOTEN = -13.18763670 eV
energy without entropy = -13.18763670
----------------------------------------- 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 = -13.19433094
---------------------------------------------------
free energy TOTEN = -13.19433094 eV
energy without entropy = -13.19433094
----------------------------------------- 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 = -13.19526217
---------------------------------------------------
free energy TOTEN = -13.19526217 eV
energy without entropy = -13.19526217
----------------------------------------- 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 = -13.19542599
---------------------------------------------------
free energy TOTEN = -13.19542599 eV
energy without entropy = -13.19542599
----------------------------------------- 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 = -13.19545792
---------------------------------------------------
free energy TOTEN = -13.19545792 eV
energy without entropy = -13.19545792
----------------------------------------- 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 = -13.19546551
---------------------------------------------------
free energy TOTEN = -13.19546551 eV
energy without entropy = -13.19546551
----------------------------------------- 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 = -13.19546759
---------------------------------------------------
free energy TOTEN = -13.19546759 eV
energy without entropy = -13.19546759
----------------------------------------- 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 = -13.19546821
---------------------------------------------------
free energy TOTEN = -13.19546821 eV
energy without entropy = -13.19546821
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.19546840
---------------------------------------------------
free energy TOTEN = -13.19546840 eV
energy without entropy = -13.19546840
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.19546846
---------------------------------------------------
free energy TOTEN = -13.19546846 eV
energy without entropy = -13.19546846
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.19546848
---------------------------------------------------
free energy TOTEN = -13.19546848 eV
energy without entropy = -13.19546848
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.19546849
---------------------------------------------------
free energy TOTEN = -13.19546849 eV
energy without entropy = -13.19546849
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.006 26.391 -0.005
dielectric tensor component 2 : 0.002 10.402 -0.002
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.44502408
---------------------------------------------------
free energy TOTEN = -11.44502408 eV
energy without entropy = -11.44502408
----------------------------------------- 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 = -12.99096530
---------------------------------------------------
free energy TOTEN = -12.99096530 eV
energy without entropy = -12.99096530
----------------------------------------- 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 = -13.04398953
---------------------------------------------------
free energy TOTEN = -13.04398953 eV
energy without entropy = -13.04398953
----------------------------------------- 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 = -13.05058850
---------------------------------------------------
free energy TOTEN = -13.05058850 eV
energy without entropy = -13.05058850
----------------------------------------- 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 = -13.05159631
---------------------------------------------------
free energy TOTEN = -13.05159631 eV
energy without entropy = -13.05159631
----------------------------------------- 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 = -13.05175344
---------------------------------------------------
free energy TOTEN = -13.05175344 eV
energy without entropy = -13.05175344
----------------------------------------- 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 = -13.05178250
---------------------------------------------------
free energy TOTEN = -13.05178250 eV
energy without entropy = -13.05178250
----------------------------------------- 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 = -13.05178937
---------------------------------------------------
free energy TOTEN = -13.05178937 eV
energy without entropy = -13.05178937
----------------------------------------- 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 = -13.05179113
---------------------------------------------------
free energy TOTEN = -13.05179113 eV
energy without entropy = -13.05179113
----------------------------------------- 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 = -13.05179163
---------------------------------------------------
free energy TOTEN = -13.05179163 eV
energy without entropy = -13.05179163
----------------------------------------- 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 = -13.05179176
---------------------------------------------------
free energy TOTEN = -13.05179176 eV
energy without entropy = -13.05179176
----------------------------------------- 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 = -13.05179180
---------------------------------------------------
free energy TOTEN = -13.05179180 eV
energy without entropy = -13.05179180
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.024 -0.005 26.104
dielectric tensor component 3 : 0.009 -0.002 10.299
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.598632 0.002265 0.008585
0.002270 10.401849 -0.001901
0.008543 -0.001897 10.299475
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.82179313
---------------------------------------------------
free energy TOTEN = -11.82179313 eV
energy without entropy = -11.82179313
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60248E+00 rms(broyden)= 0.60217E+00
rms(prec ) = 0.78919E+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 = -13.40726334
---------------------------------------------------
free energy TOTEN = -13.40726334 eV
energy without entropy = -13.40726334
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30153E+00 rms(broyden)= 0.30150E+00
rms(prec ) = 0.37810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7802
1.7802
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34516965
-V(xc)+E(xc) XCENC = 0.24821483
PAW double counting = 1.41170555 -1.41219456
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.44932646
---------------------------------------------------
free energy TOTEN = -12.54677030 eV
energy without entropy = -12.54677030
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10339E+00 rms(broyden)= 0.10332E+00
rms(prec ) = 0.12178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
1.5808 2.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07552884
-V(xc)+E(xc) XCENC = 0.91811106
PAW double counting = 4.64381429 -4.64154266
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.04773890
---------------------------------------------------
free energy TOTEN = -12.20288504 eV
energy without entropy = -12.20288504
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23373E-01 rms(broyden)= 0.23330E-01
rms(prec ) = 0.28288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
0.9633 2.2848 1.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22884653
-V(xc)+E(xc) XCENC = 1.27224246
PAW double counting = 5.69734348 -5.69182012
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14808722
---------------------------------------------------
free energy TOTEN = -12.09916794 eV
energy without entropy = -12.09916794
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13132E-01 rms(broyden)= 0.13093E-01
rms(prec ) = 0.14972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
2.5714 0.9428 1.8923 1.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26979948
-V(xc)+E(xc) XCENC = 1.33917024
PAW double counting = 5.61176741 -5.60606942
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15572028
---------------------------------------------------
free energy TOTEN = -12.08065153 eV
energy without entropy = -12.08065153
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53788E-02 rms(broyden)= 0.53546E-02
rms(prec ) = 0.57343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
2.7433 2.3205 1.4528 1.2371 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29676149
-V(xc)+E(xc) XCENC = 1.38932465
PAW double counting = 5.47610536 -5.47035253
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16456231
---------------------------------------------------
free energy TOTEN = -12.06624632 eV
energy without entropy = -12.06624632
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15491E-02 rms(broyden)= 0.15290E-02
rms(prec ) = 0.17206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
2.9297 2.4708 1.5266 1.5007 0.9984 0.8135
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30176287
-V(xc)+E(xc) XCENC = 1.40154715
PAW double counting = 5.37237159 -5.36668315
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16861050
---------------------------------------------------
free energy TOTEN = -12.06313779 eV
energy without entropy = -12.06313779
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53929E-03 rms(broyden)= 0.52873E-03
rms(prec ) = 0.60039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
3.0516 2.4216 1.7214 1.4622 1.0558 0.8376 0.7038
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30435145
-V(xc)+E(xc) XCENC = 1.40555848
PAW double counting = 5.34661026 -5.34095874
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16883358
---------------------------------------------------
free energy TOTEN = -12.06197502 eV
energy without entropy = -12.06197502
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37218E-03 rms(broyden)= 0.36899E-03
rms(prec ) = 0.39298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
3.2483 2.3933 2.3933 1.4711 1.4711 1.0273 0.9312 0.6903
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30466441
-V(xc)+E(xc) XCENC = 1.40627165
PAW double counting = 5.34740488 -5.34175572
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16903011
---------------------------------------------------
free energy TOTEN = -12.06177371 eV
energy without entropy = -12.06177371
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15093E-03 rms(broyden)= 0.14913E-03
rms(prec ) = 0.17700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6710
3.2082 2.6600 2.4708 1.6349 1.4433 1.1609 0.9851 0.8457 0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30476385
-V(xc)+E(xc) XCENC = 1.40647234
PAW double counting = 5.35185542 -5.34621197
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16907346
---------------------------------------------------
free energy TOTEN = -12.06172153 eV
energy without entropy = -12.06172153
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39736E-04 rms(broyden)= 0.38067E-04
rms(prec ) = 0.41279E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6414
3.2681 2.6920 2.4812 1.7538 1.4077 1.4077 1.0326 0.8927 0.8353 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30453788
-V(xc)+E(xc) XCENC = 1.40627280
PAW double counting = 5.35409424 -5.34845066
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16917549
---------------------------------------------------
free energy TOTEN = -12.06179698 eV
energy without entropy = -12.06179698
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32034E-04 rms(broyden)= 0.31547E-04
rms(prec ) = 0.34560E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5961
3.4345 2.7756 2.4222 1.8801 1.4977 1.4014 1.0551 0.8867 0.8867 0.7244
0.5932
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30452132
-V(xc)+E(xc) XCENC = 1.40626448
PAW double counting = 5.35463325 -5.34898981
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16918676
---------------------------------------------------
free energy TOTEN = -12.06180017 eV
energy without entropy = -12.06180017
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14413E-04 rms(broyden)= 0.14163E-04
rms(prec ) = 0.15224E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
3.7451 2.8790 2.4717 2.2761 1.5986 1.4115 1.0928 1.0594 1.0594 0.8591
0.6584 0.5543
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30451290
-V(xc)+E(xc) XCENC = 1.40626525
PAW double counting = 5.35480313 -5.34915995
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16919714
---------------------------------------------------
free energy TOTEN = -12.06180161 eV
energy without entropy = -12.06180161
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.65344E-05 rms(broyden)= 0.64350E-05
rms(prec ) = 0.71491E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6006
3.4746 2.9236 2.5892 2.3018 1.7820 1.4291 1.3956 1.1082 0.9862 0.8980
0.7838 0.6386 0.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30450461
-V(xc)+E(xc) XCENC = 1.40625886
PAW double counting = 5.35508921 -5.34944630
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16920025
---------------------------------------------------
free energy TOTEN = -12.06180309 eV
energy without entropy = -12.06180309
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36651E-05 rms(broyden)= 0.36327E-05
rms(prec ) = 0.40104E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
3.6625 2.9848 2.6485 2.3500 1.8832 1.5601 1.4014 1.1645 1.0024 0.9249
0.8294 0.6573 0.7023 0.5336
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30450318
-V(xc)+E(xc) XCENC = 1.40625120
PAW double counting = 5.35504740 -5.34940454
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16919641
---------------------------------------------------
free energy TOTEN = -12.06180553 eV
energy without entropy = -12.06180553
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20693E-05 rms(broyden)= 0.20602E-05
rms(prec ) = 0.22723E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
3.8312 2.9844 2.5521 2.5521 2.0922 1.6656 1.3966 1.2829 1.0612 0.9334
0.9334 0.8473 0.6899 0.6230 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30450170
-V(xc)+E(xc) XCENC = 1.40625120
PAW double counting = 5.35508573 -5.34944297
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16919756
---------------------------------------------------
free energy TOTEN = -12.06180530 eV
energy without entropy = -12.06180530
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.165 -0.003 0.020
dielectric tensor component 1 : 9.965 -0.001 0.007
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.20075 -0.03446 -0.13959 ( 0.04070 -0.00226 0.03153)
-0.03446 0.18446 -0.03712 ( -0.00226 0.00329 0.00112)
-0.13959 -0.03712 0.24451 ( 0.03153 0.00112 0.02474)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00633 -0.00109 -0.00440
-0.00109 0.00582 -0.00117
-0.00440 -0.00117 0.00771
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.50778 -4.38361 -0.00835 -2.19573 ( 0.82180 6.00000)
2.07020 4.67217 2.03869 -4.35811 0.03568 2.12523 ( 0.82161 6.00000)
5.65357 0.34851 1.49040 -4.39854 -0.05609 -2.12859 ( 0.82154 6.00000)
5.09654 9.69285 5.01949 -4.39682 -0.04949 2.12986 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -4.38063 0.05246 -2.12437 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 -4.42174 0.04589 2.14330 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -4.40440 -0.05606 -2.12844 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -4.39754 -0.04866 2.13003 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -1.96591 0.00091 -0.19518 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -1.95316 0.02403 0.20043 ( 0.82226 6.00000)
0.04818 7.53102 3.06986 -1.96669 0.02191 -0.20536 ( 0.82230 6.00000)
3.53519 2.51034 6.59895 -1.95683 -0.00329 0.19124 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 8.02804 -0.04452 0.66587 ( -0.29205 12.00000)
3.58337 0.00000 0.00000 8.03026 -0.04563 -0.66359 ( -0.29207 12.00000)
0.00000 5.02068 3.52909 8.08359 0.05362 0.69549 ( -0.28919 12.00000)
3.58337 5.02068 0.00000 7.93138 0.04721 -0.63842 ( -0.29426 12.00000)
0.35256 2.51034 0.08055 2.69893 -0.01876 -0.19052 ( 1.67362 10.00000)
3.23081 7.53102 3.60964 2.69750 0.01900 0.18215 ( 1.67384 10.00000)
6.81418 7.53102 6.97764 2.67703 0.03198 -0.19094 ( 1.67288 10.00000)
3.93593 2.51034 3.44855 2.68780 -0.00127 0.19749 ( 1.67354 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14946 0.00055 -0.00004
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82244058
---------------------------------------------------
free energy TOTEN = -11.82244058 eV
energy without entropy = -11.82244058
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60242E+00 rms(broyden)= 0.60187E+00
rms(prec ) = 0.79411E+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 = -13.14109754
---------------------------------------------------
free energy TOTEN = -13.14109754 eV
energy without entropy = -13.14109754
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30180E+00 rms(broyden)= 0.30171E+00
rms(prec ) = 0.37818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
1.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35100396
-V(xc)+E(xc) XCENC = 0.24863604
PAW double counting = 1.39653367 -1.39713833
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13954803
---------------------------------------------------
free energy TOTEN = -12.24252061 eV
energy without entropy = -12.24252061
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10507E+00 rms(broyden)= 0.10497E+00
rms(prec ) = 0.12353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
1.5269 2.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06585551
-V(xc)+E(xc) XCENC = 0.90059083
PAW double counting = 4.65918721 -4.65703047
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.74235001
---------------------------------------------------
free energy TOTEN = -11.90545794 eV
energy without entropy = -11.90545794
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28184E-01 rms(broyden)= 0.28113E-01
rms(prec ) = 0.33295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
1.1152 1.7331 2.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22238892
-V(xc)+E(xc) XCENC = 1.23920751
PAW double counting = 5.76220636 -5.75703377
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82885367
---------------------------------------------------
free energy TOTEN = -11.80686249 eV
energy without entropy = -11.80686249
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14240E-01 rms(broyden)= 0.14185E-01
rms(prec ) = 0.16137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7347
2.6202 1.0668 1.3572 1.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27026227
-V(xc)+E(xc) XCENC = 1.32371471
PAW double counting = 5.64203363 -5.63654384
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84231966
---------------------------------------------------
free energy TOTEN = -11.78337744 eV
energy without entropy = -11.78337744
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63762E-02 rms(broyden)= 0.63490E-02
rms(prec ) = 0.69523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
2.7358 2.3212 1.4963 1.1391 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29731890
-V(xc)+E(xc) XCENC = 1.37966416
PAW double counting = 5.48864445 -5.48299209
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85547394
---------------------------------------------------
free energy TOTEN = -11.76747631 eV
energy without entropy = -11.76747631
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18619E-02 rms(broyden)= 0.18381E-02
rms(prec ) = 0.20644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
2.9344 2.4674 1.6019 1.4128 1.0508 0.7554
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30404238
-V(xc)+E(xc) XCENC = 1.39187085
PAW double counting = 5.36888868 -5.36330463
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85763691
---------------------------------------------------
free energy TOTEN = -11.76422440 eV
energy without entropy = -11.76422440
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50914E-03 rms(broyden)= 0.49311E-03
rms(prec ) = 0.59201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6154
3.0625 2.4548 1.7499 1.4014 1.1139 0.8315 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30666844
-V(xc)+E(xc) XCENC = 1.39634929
PAW double counting = 5.32954607 -5.32400314
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85820744
---------------------------------------------------
free energy TOTEN = -11.76298366 eV
energy without entropy = -11.76298366
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42396E-03 rms(broyden)= 0.41960E-03
rms(prec ) = 0.44097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
3.0930 2.3934 1.9464 1.3793 1.1186 1.0701 1.0701 0.6915
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30705227
-V(xc)+E(xc) XCENC = 1.39711206
PAW double counting = 5.32969933 -5.32415694
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85836241
---------------------------------------------------
free energy TOTEN = -11.76276022 eV
energy without entropy = -11.76276022
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20414E-03 rms(broyden)= 0.20216E-03
rms(prec ) = 0.23947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
3.5377 2.7330 2.3524 1.6522 1.4478 1.0792 1.0391 0.8227 0.6588
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30707768
-V(xc)+E(xc) XCENC = 1.39725612
PAW double counting = 5.33540316 -5.32986153
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85844014
---------------------------------------------------
free energy TOTEN = -11.76272007 eV
energy without entropy = -11.76272007
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63108E-04 rms(broyden)= 0.61887E-04
rms(prec ) = 0.66917E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5986
3.1026 2.5717 2.5717 1.6194 1.3568 1.2634 1.0088 1.0088 0.8210 0.6621
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694168
-V(xc)+E(xc) XCENC = 1.39728110
PAW double counting = 5.33806836 -5.33252939
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85862005
---------------------------------------------------
free energy TOTEN = -11.76274165 eV
energy without entropy = -11.76274165
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41306E-04 rms(broyden)= 0.40716E-04
rms(prec ) = 0.44894E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
3.3099 2.7558 2.4076 1.7717 1.4996 1.3939 1.1005 0.9900 0.9173 0.7157
0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30688706
-V(xc)+E(xc) XCENC = 1.39714451
PAW double counting = 5.33921174 -5.33367113
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85857238
---------------------------------------------------
free energy TOTEN = -11.76277432 eV
energy without entropy = -11.76277432
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13778E-04 rms(broyden)= 0.13437E-04
rms(prec ) = 0.14238E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
3.5711 2.8231 2.5387 2.1001 1.5369 1.3827 0.9895 0.9895 1.0344 0.9873
0.6989 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30688874
-V(xc)+E(xc) XCENC = 1.39716621
PAW double counting = 5.33901250 -5.33347249
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85858805
---------------------------------------------------
free energy TOTEN = -11.76277058 eV
energy without entropy = -11.76277058
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.79859E-05 rms(broyden)= 0.78398E-05
rms(prec ) = 0.85052E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5855
3.3556 2.9648 2.5779 2.1531 1.6842 1.4531 1.1602 1.1602 1.0271 1.0271
0.7998 0.6684 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30688757
-V(xc)+E(xc) XCENC = 1.39716936
PAW double counting = 5.33926841 -5.33372856
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85859136
---------------------------------------------------
free energy TOTEN = -11.76276972 eV
energy without entropy = -11.76276972
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48359E-05 rms(broyden)= 0.47979E-05
rms(prec ) = 0.52088E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
3.4606 2.9362 2.5802 2.1623 1.9013 1.4315 1.4315 1.0566 1.0566 1.0056
0.8506 0.6774 0.5994 0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30688605
-V(xc)+E(xc) XCENC = 1.39716144
PAW double counting = 5.33923032 -5.33369070
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85858659
---------------------------------------------------
free energy TOTEN = -11.76277159 eV
energy without entropy = -11.76277159
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33538E-05 rms(broyden)= 0.33424E-05
rms(prec ) = 0.37214E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
3.5607 2.9635 2.5875 2.1299 2.1299 1.4600 1.4600 1.0716 1.0716 0.9267
0.8646 0.8646 0.7919 0.6568 0.5453
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30688736
-V(xc)+E(xc) XCENC = 1.39716433
PAW double counting = 5.33922918 -5.33368967
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85858712
---------------------------------------------------
free energy TOTEN = -11.76277065 eV
energy without entropy = -11.76277065
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16069E-05 rms(broyden)= 0.15996E-05
rms(prec ) = 0.17919E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
3.7220 3.0395 2.6578 2.0758 2.0758 1.6484 1.5802 1.4061 1.1128 1.0042
1.0042 0.9916 0.8318 0.6932 0.6310 0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30688758
-V(xc)+E(xc) XCENC = 1.39716531
PAW double counting = 5.33922256 -5.33368312
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85858770
---------------------------------------------------
free energy TOTEN = -11.76277053 eV
energy without entropy = -11.76277053
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10977E-05 rms(broyden)= 0.10922E-05
rms(prec ) = 0.11623E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
3.8137 3.0265 2.6174 2.2385 2.2385 1.8306 1.5206 1.5206 1.0599 1.0599
0.9524 0.9524 0.8206 0.6580 0.6640 0.6640 0.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30688730
-V(xc)+E(xc) XCENC = 1.39716563
PAW double counting = 5.33922118 -5.33368178
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85858812
---------------------------------------------------
free energy TOTEN = -11.76277039 eV
energy without entropy = -11.76277039
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39091E-06 rms(broyden)= 0.38706E-06
rms(prec ) = 0.42155E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
3.8284 3.0334 2.6059 2.4503 1.9955 1.9955 1.5650 1.4733 1.0775 1.0775
0.9542 0.9542 0.7872 0.7552 0.7552 0.6585 0.5590 0.4483
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30688731
-V(xc)+E(xc) XCENC = 1.39716586
PAW double counting = 5.33921067 -5.33367128
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85858834
---------------------------------------------------
free energy TOTEN = -11.76277040 eV
energy without entropy = -11.76277040
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.003 24.559 -0.015
dielectric tensor component 2 : -0.001 9.749 -0.005
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00091 -0.03972 -0.00521 ( 0.00058 -0.00228 0.00085)
-0.03972 0.02337 -0.05680 ( -0.00228 0.00089 0.00247)
-0.00521 -0.05677 -0.02348 ( 0.00085 0.00247 0.00247)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00003 -0.00125 -0.00016
-0.00125 0.00074 -0.00179
-0.00016 -0.00179 -0.00074
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.50778 0.05523 -2.13023 0.01112 ( 0.82180 6.00000)
2.07020 4.67217 2.03869 0.07601 -2.14701 0.00064 ( 0.82161 6.00000)
5.65357 0.34851 1.49040 -0.05953 -2.14081 0.01770 ( 0.82154 6.00000)
5.09654 9.69285 5.01949 -0.07298 -2.14081 -0.00055 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 0.07654 -2.14644 0.00031 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 0.06392 -2.14411 0.00820 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -0.07709 -2.14259 0.00090 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -0.07544 -2.14130 0.00250 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.00547 -6.43381 -0.00215 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -0.02013 -6.45784 -0.01272 ( 0.82226 6.00000)
0.04818 7.53102 3.06986 -0.00486 -6.45659 -0.02216 ( 0.82230 6.00000)
3.53519 2.51034 6.59895 0.00237 -6.47472 0.00364 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 -0.06437 8.04143 0.82369 ( -0.29205 12.00000)
3.58337 0.00000 0.00000 -0.06490 8.06761 -0.83405 ( -0.29207 12.00000)
0.00000 5.02068 3.52909 0.07323 8.03761 -0.82449 ( -0.28919 12.00000)
3.58337 5.02068 0.00000 0.07828 8.06286 0.82267 ( -0.29426 12.00000)
0.35256 2.51034 0.08055 -0.00225 2.68897 0.00264 ( 1.67362 10.00000)
3.23081 7.53102 3.60964 -0.00012 2.70789 -0.00291 ( 1.67384 10.00000)
6.81418 7.53102 6.97764 0.01775 2.69805 0.00346 ( 1.67288 10.00000)
3.93593 2.51034 3.44855 -0.00654 2.70148 0.00238 ( 1.67354 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00058 0.04964 0.00082
--------------------------------------------------------------------------------------------------------
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 = -11.44502408
---------------------------------------------------
free energy TOTEN = -11.44502408 eV
energy without entropy = -11.44502408
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60483E+00 rms(broyden)= 0.60453E+00
rms(prec ) = 0.81560E+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 = -12.99096530
---------------------------------------------------
free energy TOTEN = -12.99096530 eV
energy without entropy = -12.99096530
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30018E+00 rms(broyden)= 0.30015E+00
rms(prec ) = 0.37952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
1.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36575159
-V(xc)+E(xc) XCENC = 0.24883491
PAW double counting = 1.44313659 -1.44425859
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89274248
---------------------------------------------------
free energy TOTEN = -12.01078116 eV
energy without entropy = -12.01078116
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11179E+00 rms(broyden)= 0.11174E+00
rms(prec ) = 0.13171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
1.3551 2.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03524663
-V(xc)+E(xc) XCENC = 0.84613891
PAW double counting = 4.77977120 -4.77817400
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.49637022
---------------------------------------------------
free energy TOTEN = -11.68388074 eV
energy without entropy = -11.68388074
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40485E-01 rms(broyden)= 0.40462E-01
rms(prec ) = 0.47839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
1.1954 2.1145 1.5532
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21294650
-V(xc)+E(xc) XCENC = 1.16288912
PAW double counting = 6.02609906 -6.02174564
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.54239993
---------------------------------------------------
free energy TOTEN = -11.58810389 eV
energy without entropy = -11.58810389
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17429E-01 rms(broyden)= 0.17404E-01
rms(prec ) = 0.19454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6806
1.1278 1.1906 2.2021 2.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28370457
-V(xc)+E(xc) XCENC = 1.29997132
PAW double counting = 5.95446391 -5.94922568
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56996247
---------------------------------------------------
free energy TOTEN = -11.54845750 eV
energy without entropy = -11.54845750
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.73695E-02 rms(broyden)= 0.73539E-02
rms(prec ) = 0.81355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6834
2.6413 2.3436 1.4410 1.1341 0.8570
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30637826
-V(xc)+E(xc) XCENC = 1.35163683
PAW double counting = 5.66720069 -5.66177666
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58493766
---------------------------------------------------
free energy TOTEN = -11.53425507 eV
energy without entropy = -11.53425507
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18256E-02 rms(broyden)= 0.18122E-02
rms(prec ) = 0.20746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
2.9645 2.3433 1.6065 1.2119 1.0999 0.7881
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31892058
-V(xc)+E(xc) XCENC = 1.37342412
PAW double counting = 5.49468342 -5.48927590
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58784584
---------------------------------------------------
free energy TOTEN = -11.52793477 eV
energy without entropy = -11.52793477
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60432E-03 rms(broyden)= 0.59635E-03
rms(prec ) = 0.70208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
3.0524 2.2983 1.7834 1.3160 1.1557 0.9054 0.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32237552
-V(xc)+E(xc) XCENC = 1.37899463
PAW double counting = 5.45256363 -5.44717605
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58830534
---------------------------------------------------
free energy TOTEN = -11.52629866 eV
energy without entropy = -11.52629866
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38673E-03 rms(broyden)= 0.38403E-03
rms(prec ) = 0.41140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5854
3.0746 2.1805 2.1805 1.3906 1.2129 0.9781 0.9781 0.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32275674
-V(xc)+E(xc) XCENC = 1.37982916
PAW double counting = 5.45099164 -5.44560780
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58854064
---------------------------------------------------
free energy TOTEN = -11.52608438 eV
energy without entropy = -11.52608438
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20562E-03 rms(broyden)= 0.20441E-03
rms(prec ) = 0.22737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
3.3543 2.6452 2.4551 1.6528 1.3999 1.0687 1.0220 0.8315 0.6378
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32266939
-V(xc)+E(xc) XCENC = 1.37985756
PAW double counting = 5.45672005 -5.45133777
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58865907
---------------------------------------------------
free energy TOTEN = -11.52608863 eV
energy without entropy = -11.52608863
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41026E-04 rms(broyden)= 0.39658E-04
rms(prec ) = 0.47709E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
3.1901 2.6485 2.5126 1.6544 1.3960 1.1292 0.9568 0.9568 0.8419 0.6411
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32255994
-V(xc)+E(xc) XCENC = 1.37987482
PAW double counting = 5.45891806 -5.45353894
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58880694
---------------------------------------------------
free energy TOTEN = -11.52611294 eV
energy without entropy = -11.52611294
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31703E-04 rms(broyden)= 0.31198E-04
rms(prec ) = 0.33677E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
3.3767 2.7458 2.4302 1.8132 1.4795 1.2284 1.0545 1.0492 0.8526 0.7617
0.6272
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32252465
-V(xc)+E(xc) XCENC = 1.37979741
PAW double counting = 5.45964590 -5.45426652
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58878587
---------------------------------------------------
free energy TOTEN = -11.52613372 eV
energy without entropy = -11.52613372
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12795E-04 rms(broyden)= 0.12579E-04
rms(prec ) = 0.13481E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
3.7898 2.8573 2.4290 2.1549 1.5538 1.2213 1.2213 1.0426 1.0267 0.8589
0.6854 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32251747
-V(xc)+E(xc) XCENC = 1.37980515
PAW double counting = 5.45973435 -5.45435536
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58879998
---------------------------------------------------
free energy TOTEN = -11.52613331 eV
energy without entropy = -11.52613331
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.70253E-05 rms(broyden)= 0.69491E-05
rms(prec ) = 0.78460E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
3.4693 2.9200 2.4983 2.3031 1.7001 1.3437 1.2861 1.0298 1.0298 0.8939
0.8142 0.6499 0.5740
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32251568
-V(xc)+E(xc) XCENC = 1.37980618
PAW double counting = 5.46001018 -5.45463151
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58880269
---------------------------------------------------
free energy TOTEN = -11.52613352 eV
energy without entropy = -11.52613352
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34742E-05 rms(broyden)= 0.34506E-05
rms(prec ) = 0.38068E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
3.4783 2.9276 2.5798 2.2383 1.8966 1.5157 1.3385 1.0691 1.0039 1.0039
0.8485 0.6827 0.6429 0.5757
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32251331
-V(xc)+E(xc) XCENC = 1.37979273
PAW double counting = 5.45994694 -5.45456838
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58879405
---------------------------------------------------
free energy TOTEN = -11.52613607 eV
energy without entropy = -11.52613607
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22675E-05 rms(broyden)= 0.22611E-05
rms(prec ) = 0.25166E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
3.7864 2.9920 2.6213 2.3037 2.0168 1.5983 1.3384 1.1413 1.0413 0.9762
0.9762 0.8199 0.7753 0.6376 0.5406
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32251275
-V(xc)+E(xc) XCENC = 1.37979339
PAW double counting = 5.45996768 -5.45458918
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58879643
---------------------------------------------------
free energy TOTEN = -11.52613729 eV
energy without entropy = -11.52613729
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59575E-06 rms(broyden)= 0.58827E-06
rms(prec ) = 0.65996E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
3.8452 3.0439 2.6937 2.3356 2.2186 1.6592 1.3729 1.2796 1.0816 0.9962
0.9962 0.8369 0.7631 0.6603 0.6064 0.5156
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32251244
-V(xc)+E(xc) XCENC = 1.37979440
PAW double counting = 5.45998248 -5.45460404
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58879597
---------------------------------------------------
free energy TOTEN = -11.52613558 eV
energy without entropy = -11.52613558
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.021 -0.015 24.076
dielectric tensor component 3 : 0.007 -0.005 9.577
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-0.12374 0.01694 -0.11838 ( 0.03611 0.00017 0.02243)
0.01696 0.09373 -0.04783 ( 0.00017 0.00186 0.00146)
-0.11837 -0.04782 0.10610 ( 0.02243 0.00146 0.02158)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00390 0.00053 -0.00373
0.00053 0.00296 -0.00151
-0.00373 -0.00151 0.00335
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.50778 -2.05269 -0.00194 -4.19445 ( 0.82180 6.00000)
2.07020 4.67217 2.03869 2.02985 -0.02827 -4.14429 ( 0.82161 6.00000)
5.65357 0.34851 1.49040 -2.06284 -0.05511 -4.15072 ( 0.82154 6.00000)
5.09654 9.69285 5.01949 2.06159 0.05277 -4.15200 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -2.05851 0.05612 -4.14289 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 2.03777 -0.04802 -4.14751 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -2.06363 -0.05400 -4.14942 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 2.06415 0.05051 -4.15404 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.02188 -0.00865 -2.21673 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -0.02104 0.01416 -2.20286 ( 0.82226 6.00000)
0.04818 7.53102 3.06986 0.01898 0.01456 -2.22004 ( 0.82230 6.00000)
3.53519 2.51034 6.59895 -0.02504 0.00229 -2.20601 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 -0.84806 -1.11732 7.79759 ( -0.29205 12.00000)
3.58337 0.00000 0.00000 0.84477 1.11271 7.78936 ( -0.29207 12.00000)
0.00000 5.02068 3.52909 -0.77845 1.12832 7.77528 ( -0.28919 12.00000)
3.58337 5.02068 0.00000 0.82481 -1.11533 7.82646 ( -0.29426 12.00000)
0.35256 2.51034 0.08055 -0.22620 -0.01638 2.73738 ( 1.67362 10.00000)
3.23081 7.53102 3.60964 0.23562 0.00991 2.71291 ( 1.67384 10.00000)
6.81418 7.53102 6.97764 -0.23414 0.00776 2.74581 ( 1.67288 10.00000)
3.93593 2.51034 3.44855 0.23088 -0.00344 2.73330 ( 1.67354 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00032 0.00063 0.03713
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.965123 -0.001118 0.007318
-0.001117 9.749198 -0.005459
0.007281 -0.005454 9.576995
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.965123 -0.001118 0.007318
-0.001117 9.749198 -0.005459
0.007281 -0.005454 9.576995
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.20075 0.18446 0.24451 -0.03446 -0.03712 -0.13959
y 0.00091 0.02337 -0.02348 -0.03972 -0.05677 -0.00521
z -0.12374 0.09373 0.10610 0.01696 -0.04782 -0.11838
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00633 0.00582 0.00771 -0.00109 -0.00117 -0.00440
y 0.00003 0.00074 -0.00074 -0.00125 -0.00179 -0.00016
z -0.00390 0.00296 0.00335 0.00053 -0.00151 -0.00373
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.37614 -0.00838 -2.19572
2 0.05520 -2.13272 0.01108
3 -2.05268 -0.00197 -4.19631
ion 2
1 -4.35064 0.03565 2.12523
2 0.07598 -2.14950 0.00060
3 2.02987 -0.02831 -4.14615
ion 3
1 -4.39107 -0.05612 -2.12859
2 -0.05956 -2.14329 0.01766
3 -2.06282 -0.05515 -4.15258
ion 4
1 -4.38935 -0.04952 2.12986
2 -0.07301 -2.14329 -0.00059
3 2.06160 0.05274 -4.15386
ion 5
1 -4.37316 0.05243 -2.12437
2 0.07651 -2.14892 0.00027
3 -2.05850 0.05608 -4.14474
ion 6
1 -4.41427 0.04586 2.14330
2 0.06389 -2.14659 0.00816
3 2.03778 -0.04805 -4.14937
ion 7
1 -4.39692 -0.05609 -2.12844
2 -0.07712 -2.14507 0.00085
3 -2.06361 -0.05403 -4.15128
ion 8
1 -4.39007 -0.04869 2.13004
2 -0.07547 -2.14378 0.00246
3 2.06416 0.05048 -4.15589
ion 9
1 -1.95844 0.00088 -0.19517
2 0.00544 -6.43629 -0.00219
3 0.02189 -0.00868 -2.21858
ion 10
1 -1.94569 0.02400 0.20043
2 -0.02016 -6.46032 -0.01277
3 -0.02103 0.01413 -2.20471
ion 11
1 -1.95922 0.02188 -0.20536
2 -0.00489 -6.45907 -0.02220
3 0.01900 0.01453 -2.22190
ion 12
1 -1.94936 -0.00332 0.19124
2 0.00234 -6.47720 0.00360
3 -0.02503 0.00226 -2.20786
ion 13
1 8.03551 -0.04455 0.66587
2 -0.06440 8.03895 0.82364
3 -0.84805 -1.11735 7.79573
ion 14
1 8.03774 -0.04566 -0.66359
2 -0.06493 8.06513 -0.83409
3 0.84478 1.11268 7.78750
ion 15
1 8.09106 0.05359 0.69550
2 0.07320 8.03513 -0.82453
3 -0.77844 1.12829 7.77343
ion 16
1 7.93885 0.04718 -0.63842
2 0.07825 8.06038 0.82263
3 0.82482 -1.11537 7.82460
ion 17
1 2.70641 -0.01879 -0.19051
2 -0.00228 2.68649 0.00260
3 -0.22618 -0.01641 2.73552
ion 18
1 2.70498 0.01898 0.18215
2 -0.00015 2.70540 -0.00295
3 0.23564 0.00988 2.71105
ion 19
1 2.68451 0.03195 -0.19094
2 0.01772 2.69557 0.00342
3 -0.23412 0.00773 2.74395
ion 20
1 2.69528 -0.00130 0.19749
2 -0.00657 2.69899 0.00234
3 0.23090 -0.00348 2.73145
--------------------------------------------------------------------------------------------------------
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 2.112 0.011 3.277
2 1.154 2.111 0.011 3.275
3 1.154 2.111 0.011 3.275
4 1.154 2.111 0.011 3.275
5 1.154 2.111 0.011 3.276
6 1.154 2.111 0.011 3.275
7 1.154 2.111 0.011 3.275
8 1.154 2.111 0.011 3.275
9 1.155 2.116 0.011 3.281
10 1.155 2.115 0.011 3.281
11 1.155 2.116 0.011 3.281
12 1.155 2.115 0.011 3.281
13 2.095 5.990 1.441 9.525
14 2.095 5.990 1.441 9.526
15 2.097 5.994 1.450 9.541
16 2.094 5.988 1.435 9.517
17 2.018 5.842 0.477 8.337
18 2.019 5.843 0.481 8.343
19 2.017 5.841 0.475 8.333
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): 532.176
User time (sec): 527.419
System time (sec): 4.756
Elapsed time (sec): 545.246
Maximum memory used (kb): 201320.
Average memory used (kb): N/A
Minor page faults: 34417
Major page faults: 72
Voluntary context switches: 191681