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 23:29:23
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 0.220 0.535 0.789- 16 2.53 15 2.60 19 3.22 18 3.35 17 3.48
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 5 2.56 2 2.57 6 2.57 1 2.60 18 4.09 20 4.09
16 0.500 0.500 0.000- 1 2.53 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.48
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 3.22 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)
0.219509500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 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)
0.21950950 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 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):
1.57316773 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 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) : 0.6036801E+03 (-0.5419588E+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 = -9039.55309573
-Hartree energ DENC = -2177.73086844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36521460
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00950480
eigenvalues EBANDS = -576.91424380
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.68013417 eV
energy without entropy = 603.68963896 energy(sigma->0) = 603.68488657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.7025270E+03 (-0.6920406E+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 = -9039.55309573
-Hartree energ DENC = -2177.73086844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36521460
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.45075650
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84687373 eV
energy without entropy = -98.84687373 energy(sigma->0) = -98.84687373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12928
total energy-change (2. order) :-0.4038579E+02 (-0.4032108E+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 = -9039.55309573
-Hartree energ DENC = -2177.73086844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36521460
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.83654582
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.23266306 eV
energy without entropy = -139.23266306 energy(sigma->0) = -139.23266306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9280
total energy-change (2. order) :-0.3700604E+00 (-0.3700170E+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 = -9039.55309573
-Hartree energ DENC = -2177.73086844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36521460
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.20660627
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60272350 eV
energy without entropy = -139.60272350 energy(sigma->0) = -139.60272350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.6441242E-02 (-0.6441172E-02)
number of electron 160.0000192 magnetization
augmentation part -16.1301609 magnetization
Broyden mixing:
rms(total) = 0.31182E+01 rms(broyden)= 0.31179E+01
rms(prec ) = 0.36167E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2177.73086844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36521460
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.21304751
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60916474 eV
energy without entropy = -139.60916474 energy(sigma->0) = -139.60916474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8192
total energy-change (2. order) : 0.1189250E+02 (-0.3267483E+01)
number of electron 160.0000180 magnetization
augmentation part -15.2635349 magnetization
Broyden mixing:
rms(total) = 0.15982E+01 rms(broyden)= 0.15980E+01
rms(prec ) = 0.16443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
1.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2115.39846657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.04228216
PAW double counting = 10940.15366956 -10830.86914372
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.95053185
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71666440 eV
energy without entropy = -127.71666440 energy(sigma->0) = -127.71666440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3430385E-01 (-0.2657656E+00)
number of electron 160.0000175 magnetization
augmentation part -15.3012411 magnetization
Broyden mixing:
rms(total) = 0.87413E+00 rms(broyden)= 0.87402E+00
rms(prec ) = 0.89977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
1.2132 2.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2105.61031832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63774960
PAW double counting = 13435.51475151 -13329.08924708
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.50942997
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75096825 eV
energy without entropy = -127.75096825 energy(sigma->0) = -127.75096825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.6683660E-01 (-0.8307165E-01)
number of electron 160.0000175 magnetization
augmentation part -15.4879681 magnetization
Broyden mixing:
rms(total) = 0.15252E+00 rms(broyden)= 0.15246E+00
rms(prec ) = 0.20767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3755 1.0579 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2118.16588617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.73100684
PAW double counting = 16318.82874136 -16209.09449507
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.42269782
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.81780485 eV
energy without entropy = -127.81780485 energy(sigma->0) = -127.81780485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5245892E-01 (-0.2955429E-01)
number of electron 160.0000175 magnetization
augmentation part -15.3728637 magnetization
Broyden mixing:
rms(total) = 0.48199E-01 rms(broyden)= 0.48174E-01
rms(prec ) = 0.58757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
2.2643 1.3662 0.9842 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2113.24521045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75615073
PAW double counting = 16168.49267698 -16059.78972975
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.28475945
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76534592 eV
energy without entropy = -127.76534592 energy(sigma->0) = -127.76534592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.4183885E-03 (-0.1832886E-02)
number of electron 160.0000175 magnetization
augmentation part -15.3999474 magnetization
Broyden mixing:
rms(total) = 0.21925E-01 rms(broyden)= 0.21919E-01
rms(prec ) = 0.27575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
2.6462 2.2795 1.0561 1.0561 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2115.58333885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83502573
PAW double counting = 16098.05825610 -15988.93366075
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.44757254
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76576431 eV
energy without entropy = -127.76576431 energy(sigma->0) = -127.76576431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.1987213E-02 (-0.2916080E-03)
number of electron 160.0000175 magnetization
augmentation part -15.3946318 magnetization
Broyden mixing:
rms(total) = 0.13265E-01 rms(broyden)= 0.13265E-01
rms(prec ) = 0.15483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
2.5737 2.3133 1.2211 1.0811 0.8750 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2116.94689772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96837436
PAW double counting = 16115.89575027 -16006.46051250
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.52999195
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76775152 eV
energy without entropy = -127.76775152 energy(sigma->0) = -127.76775152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.7400200E-04 (-0.6608182E-04)
number of electron 160.0000175 magnetization
augmentation part -15.3879363 magnetization
Broyden mixing:
rms(total) = 0.37137E-02 rms(broyden)= 0.37126E-02
rms(prec ) = 0.40745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.6145 2.6145 1.4163 1.4163 0.9784 0.9784 0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2116.59365581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96090987
PAW double counting = 16105.98245566 -15996.63693699
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.78597627
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76767752 eV
energy without entropy = -127.76767752 energy(sigma->0) = -127.76767752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.4626335E-04 (-0.6806888E-05)
number of electron 160.0000175 magnetization
augmentation part -15.3889430 magnetization
Broyden mixing:
rms(total) = 0.26180E-02 rms(broyden)= 0.26179E-02
rms(prec ) = 0.30830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
2.8246 2.4206 1.5761 1.5761 0.9819 0.9819 0.8863 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2116.67807381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96378849
PAW double counting = 16092.14186146 -15982.80249370
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.69833225
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76772379 eV
energy without entropy = -127.76772379 energy(sigma->0) = -127.76772379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.1439374E-05 (-0.2576243E-05)
number of electron 160.0000175 magnetization
augmentation part -15.3879340 magnetization
Broyden mixing:
rms(total) = 0.44724E-03 rms(broyden)= 0.44707E-03
rms(prec ) = 0.51719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
2.9578 2.4099 1.9929 1.3150 1.3150 0.9824 0.9824 0.8437 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2116.63311479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96618542
PAW double counting = 16097.12988930 -15987.80649431
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.72971687
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76772523 eV
energy without entropy = -127.76772523 energy(sigma->0) = -127.76772523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.1081064E-05 (-0.2874212E-06)
number of electron 160.0000175 magnetization
augmentation part -15.3879122 magnetization
Broyden mixing:
rms(total) = 0.43365E-03 rms(broyden)= 0.43347E-03
rms(prec ) = 0.49765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
3.1273 2.6515 1.8602 1.8602 1.3915 1.2372 0.9285 0.9285 0.7920 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2116.62802110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96666021
PAW double counting = 16097.28312606 -15987.96472082
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73029666
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76772631 eV
energy without entropy = -127.76772631 energy(sigma->0) = -127.76772631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8256
total energy-change (2. order) : 0.9949872E-07 (-0.1279614E-06)
number of electron 160.0000175 magnetization
augmentation part -15.3879122 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.55309573
-Hartree energ DENC = -2116.64737457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96731138
PAW double counting = 16096.93014415 -15987.60878305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.71455014
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76772621 eV
energy without entropy = -127.76772621 energy(sigma->0) = -127.76772621
--------------------------------------------------------------------------------------------------------
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 -86.4475 12 -86.4204 13 -80.3349 14 -80.3258 15 -80.3677
16 -80.2796 17 -35.0262 18 -35.0070 19 -35.0422 20 -35.0169
E-fermi : 3.9357 XC(G=0): -9.4177 alpha+bet :-11.1188
Fermi energy: 3.9357152149
k-point 1 : 0.0000 0.0000 0.0000
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k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
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k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3500 2.00000
2 -45.3216 2.00000
3 -45.3125 2.00000
4 -45.2729 2.00000
5 -23.3950 2.00000
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125 11.4830 0.00000
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127 11.7613 0.00000
128 11.7826 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.533 45.401 -0.002 -0.001 0.001 -0.002 -0.002 0.002
45.401 52.142 -0.002 -0.002 0.002 -0.002 -0.002 0.002
-0.002 -0.002 8.263 -0.001 -0.000 11.201 -0.001 -0.000
-0.001 -0.002 -0.001 8.267 0.004 -0.001 11.206 0.005
0.001 0.002 -0.000 0.004 8.267 -0.000 0.005 11.206
-0.002 -0.002 11.201 -0.001 -0.000 15.203 -0.001 -0.000
-0.002 -0.002 -0.001 11.206 0.005 -0.001 15.209 0.007
0.002 0.002 -0.000 0.005 11.206 -0.000 0.007 15.210
total augmentation occupancy for first ion, spin component: 1
9.192 -4.953 -0.154 -0.097 0.247 0.059 0.028 -0.120
-4.953 3.049 0.136 0.095 -0.201 -0.048 -0.026 0.093
-0.154 0.136 3.786 -0.025 -0.036 -1.051 0.021 0.015
-0.097 0.095 -0.025 4.329 0.569 0.020 -1.350 -0.311
0.247 -0.201 -0.036 0.569 4.386 0.015 -0.310 -1.379
0.059 -0.048 -1.051 0.020 0.015 0.314 -0.009 -0.008
0.028 -0.026 0.021 -1.350 -0.310 -0.009 0.449 0.141
-0.120 0.093 0.015 -0.311 -1.379 -0.008 0.141 0.463
------------------------ 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 -3046.94433 -2955.37125 -3037.26327 -0.25877 -4.71358 4.06694
Hartree 688.31473 738.53149 689.78897 -0.05419 -2.07344 2.02901
E(xc) -591.86861 -591.71507 -591.83492 0.00211 -0.01125 0.00670
Local -516.39643 -658.35069 -527.03520 0.35947 6.84712 -6.04103
n-local 708.37396 709.75130 709.46154 -0.02026 -0.04534 0.03924
augment -226.19822 -226.24261 -226.50937 -0.00839 -0.00491 0.00739
Kinetic 2417.66036 2416.24118 2415.86038 0.00099 -0.09088 -0.03478
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7954053 -1.8925214 -2.2687235 0.0209511 -0.0922693 0.0734613
in kB -5.6632513 -5.9695846 -7.1562398 0.0660860 -0.2910454 0.2317191
external PRESSURE = -6.2630252 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
-----------------------------------------------------------------------------------------------
0.222E+02 -.130E+02 -.104E+02 -.221E+02 0.132E+02 0.108E+02 -.530E+00 -.189E+00 -.557E+00 0.479E-04 -.160E-03 -.648E-04
-.116E+02 0.127E+02 -.188E+02 0.118E+02 -.129E+02 0.189E+02 -.263E+00 0.248E+00 -.905E-01 -.139E-03 0.157E-03 -.727E-04
-.125E+02 -.126E+02 0.189E+02 0.127E+02 0.129E+02 -.189E+02 -.241E+00 -.256E+00 0.109E+00 -.144E-03 -.161E-03 0.392E-04
0.121E+02 0.126E+02 0.188E+02 -.124E+02 -.129E+02 -.189E+02 0.261E+00 0.249E+00 0.110E+00 0.511E-04 0.164E-03 0.128E-03
-.131E+02 0.126E+02 0.189E+02 0.133E+02 -.128E+02 -.191E+02 -.928E-01 0.251E+00 0.230E+00 -.424E-04 0.158E-03 0.118E-03
0.966E+01 -.126E+02 0.188E+02 -.989E+01 0.129E+02 -.190E+02 0.392E+00 -.249E+00 0.163E+00 0.144E-03 -.159E-03 0.460E-04
0.126E+02 0.126E+02 -.188E+02 -.128E+02 -.129E+02 0.189E+02 0.243E+00 0.246E+00 -.109E+00 0.145E-03 0.164E-03 -.360E-04
-.122E+02 -.126E+02 -.188E+02 0.125E+02 0.129E+02 0.189E+02 -.260E+00 -.249E+00 -.108E+00 -.511E-04 -.163E-03 -.132E-03
-.125E+02 -.556E+00 -.303E+02 0.126E+02 0.569E+00 0.306E+02 -.361E-01 0.228E-01 -.222E+00 0.706E-04 0.381E-04 -.936E-04
0.122E+02 -.567E+00 -.305E+02 -.123E+02 0.598E+00 0.307E+02 0.905E-01 0.138E-01 -.219E+00 -.803E-04 0.750E-04 -.944E-04
0.126E+02 0.426E+00 0.296E+02 -.127E+02 -.446E+00 -.299E+02 0.665E-01 -.115E-01 0.279E+00 -.891E-04 -.393E-04 0.824E-04
-.128E+02 0.657E+00 0.298E+02 0.129E+02 -.680E+00 -.300E+02 -.235E-01 -.254E-01 0.272E+00 0.797E-04 -.750E-04 0.992E-04
0.634E-01 0.897E-01 -.758E-01 -.636E-01 -.898E-01 0.755E-01 -.832E-03 0.414E-02 -.512E-03 -.722E-05 0.199E-05 -.429E-05
-.903E-01 -.107E+00 -.761E-01 0.887E-01 0.107E+00 0.755E-01 -.858E-03 -.428E-02 -.127E-03 -.211E-06 0.149E-05 0.905E-06
-.113E+01 -.883E+00 -.491E+01 0.998E+00 0.851E+00 0.470E+01 0.146E+00 0.350E-01 0.219E+00 -.436E-04 -.107E-06 -.164E-04
-.468E+01 0.120E+01 -.499E+01 0.448E+01 -.117E+01 0.485E+01 0.247E+00 -.428E-01 0.207E+00 0.447E-05 -.827E-05 0.248E-04
0.320E+02 -.957E+00 0.135E+02 -.316E+02 0.929E+00 -.134E+02 -.379E+00 0.282E-01 -.100E+00 -.628E-04 0.770E-05 -.816E-04
-.317E+02 -.119E+01 0.139E+02 0.313E+02 0.117E+01 -.138E+02 0.388E+00 0.208E-01 -.995E-01 0.695E-04 0.147E-04 -.925E-04
-.323E+02 0.172E+01 -.119E+02 0.318E+02 -.168E+01 0.119E+02 0.426E+00 -.613E-01 0.491E-01 0.586E-04 -.438E-05 0.950E-04
0.311E+02 0.505E+00 -.127E+02 -.307E+02 -.495E+00 0.126E+02 -.370E+00 -.488E-02 0.783E-01 -.414E-04 -.115E-04 0.846E-04
-----------------------------------------------------------------------------------------------
-.634E-01 -.251E-01 -.209E+00 -.320E-13 0.555E-16 0.249E-13 0.642E-01 0.249E-01 0.209E+00 -.296E-04 0.897E-06 0.298E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.57317 5.36919 5.56779 -0.369733 -0.009042 -0.220024
2.07020 4.67217 2.03869 -0.037167 0.031275 0.014980
5.65357 0.34851 1.49040 -0.001200 -0.037454 0.025738
5.09654 9.69285 5.01949 0.027277 0.035414 0.012204
5.65357 4.67217 1.49040 0.075448 0.033688 0.087631
5.09654 5.36919 5.01949 0.167330 -0.033924 -0.019092
1.51317 9.69285 5.56779 0.009632 0.034103 -0.020509
2.07020 0.34851 2.03869 -0.026478 -0.035411 -0.011684
7.11856 2.51034 3.98833 0.018575 0.036208 0.002508
3.63155 7.53102 0.45924 0.016148 0.044519 0.010813
0.04818 7.53102 3.06986 -0.000823 -0.031932 0.035280
3.53519 2.51034 6.59895 0.023222 -0.048447 0.022678
0.00000 0.00000 3.52909 -0.001075 0.004093 -0.000872
3.58337 0.00000 0.00000 -0.002480 -0.004425 -0.000686
0.00000 5.02068 3.52909 0.010889 0.002840 0.009723
3.58337 5.02068 0.00000 0.048445 -0.008692 0.062351
0.35256 2.51034 0.08055 0.023666 0.000081 -0.007246
3.23081 7.53102 3.60964 0.000949 0.006552 -0.021702
6.81418 7.53102 6.97764 0.006598 -0.024546 -0.000199
3.93593 2.51034 3.44855 0.010776 0.005101 0.018109
-----------------------------------------------------------------------------------
total drift: 0.000796 -0.000147 0.000126
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7677262067 eV
energy without entropy= -127.7677262067 energy(sigma->0) = -127.76772621
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.78810601 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.99144471 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.74828861 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09574294 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.38305236 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41700394 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42349073 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42799597 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42704249 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42650662 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42671585 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42615902 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42606592 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42618261 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42622699 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42630276 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42637570 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.42655598 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -641.18040743 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.74636737 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.62409489 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.99380537 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27507153 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.31649744 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32414885 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32533497 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32567081 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32577062 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32587444 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32575378 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32576301 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32575363 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32577245 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32576163 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32575502 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32575349 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -651.88219429 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.73083492 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.54393401 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.84291388 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13940973 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18022820 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.20608655 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.20129276 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19808513 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19999346 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19926990 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19941036 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19923754 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19931294 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19925479 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19927461 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19923351 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19924555 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 = -11.85132674
---------------------------------------------------
free energy TOTEN = -11.85132674 eV
energy without entropy = -11.85132674
----------------------------------------- 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 = -13.44062138
---------------------------------------------------
free energy TOTEN = -13.44062138 eV
energy without entropy = -13.44062138
----------------------------------------- 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 = -13.49560970
---------------------------------------------------
free energy TOTEN = -13.49560970 eV
energy without entropy = -13.49560970
----------------------------------------- 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 = -13.50270192
---------------------------------------------------
free energy TOTEN = -13.50270192 eV
energy without entropy = -13.50270192
----------------------------------------- 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 = -13.50380301
---------------------------------------------------
free energy TOTEN = -13.50380301 eV
energy without entropy = -13.50380301
----------------------------------------- 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 = -13.50396764
---------------------------------------------------
free energy TOTEN = -13.50396764 eV
energy without entropy = -13.50396764
----------------------------------------- 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 = -13.50399765
---------------------------------------------------
free energy TOTEN = -13.50399765 eV
energy without entropy = -13.50399765
----------------------------------------- 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 = -13.50400392
---------------------------------------------------
free energy TOTEN = -13.50400392 eV
energy without entropy = -13.50400392
----------------------------------------- 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 = -13.50400576
---------------------------------------------------
free energy TOTEN = -13.50400576 eV
energy without entropy = -13.50400576
----------------------------------------- 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 = -13.50400620
---------------------------------------------------
free energy TOTEN = -13.50400620 eV
energy without entropy = -13.50400620
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 27.008 -0.012 0.030
dielectric tensor component 1 : 10.622 -0.004 0.011
--------------------------------------------------------------------------------------------------------
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 = -11.82161222
---------------------------------------------------
free energy TOTEN = -11.82161222 eV
energy without entropy = -11.82161222
----------------------------------------- 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 = -13.14698565
---------------------------------------------------
free energy TOTEN = -13.14698565 eV
energy without entropy = -13.14698565
----------------------------------------- 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 = -13.19367523
---------------------------------------------------
free energy TOTEN = -13.19367523 eV
energy without entropy = -13.19367523
----------------------------------------- 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 = -13.20044234
---------------------------------------------------
free energy TOTEN = -13.20044234 eV
energy without entropy = -13.20044234
----------------------------------------- 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 = -13.20137448
---------------------------------------------------
free energy TOTEN = -13.20137448 eV
energy without entropy = -13.20137448
----------------------------------------- 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 = -13.20153699
---------------------------------------------------
free energy TOTEN = -13.20153699 eV
energy without entropy = -13.20153699
----------------------------------------- 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 = -13.20156895
---------------------------------------------------
free energy TOTEN = -13.20156895 eV
energy without entropy = -13.20156895
----------------------------------------- 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 = -13.20157655
---------------------------------------------------
free energy TOTEN = -13.20157655 eV
energy without entropy = -13.20157655
----------------------------------------- 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 = -13.20157864
---------------------------------------------------
free energy TOTEN = -13.20157864 eV
energy without entropy = -13.20157864
----------------------------------------- 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 = -13.20157926
---------------------------------------------------
free energy TOTEN = -13.20157926 eV
energy without entropy = -13.20157926
----------------------------------------- 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 = -13.20157945
---------------------------------------------------
free energy TOTEN = -13.20157945 eV
energy without entropy = -13.20157945
----------------------------------------- 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 = -13.20157951
---------------------------------------------------
free energy TOTEN = -13.20157951 eV
energy without entropy = -13.20157951
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.012 26.403 -0.020
dielectric tensor component 2 : -0.004 10.406 -0.007
--------------------------------------------------------------------------------------------------------
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 = -11.42941726
---------------------------------------------------
free energy TOTEN = -11.42941726 eV
energy without entropy = -11.42941726
----------------------------------------- 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 = -12.99972182
---------------------------------------------------
free energy TOTEN = -12.99972182 eV
energy without entropy = -12.99972182
----------------------------------------- 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 = -13.05256834
---------------------------------------------------
free energy TOTEN = -13.05256834 eV
energy without entropy = -13.05256834
----------------------------------------- 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 = -13.05921381
---------------------------------------------------
free energy TOTEN = -13.05921381 eV
energy without entropy = -13.05921381
----------------------------------------- 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 = -13.06023594
---------------------------------------------------
free energy TOTEN = -13.06023594 eV
energy without entropy = -13.06023594
----------------------------------------- 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 = -13.06039395
---------------------------------------------------
free energy TOTEN = -13.06039395 eV
energy without entropy = -13.06039395
----------------------------------------- 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 = -13.06042255
---------------------------------------------------
free energy TOTEN = -13.06042255 eV
energy without entropy = -13.06042255
----------------------------------------- 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 = -13.06042937
---------------------------------------------------
free energy TOTEN = -13.06042937 eV
energy without entropy = -13.06042937
----------------------------------------- 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 = -13.06043117
---------------------------------------------------
free energy TOTEN = -13.06043117 eV
energy without entropy = -13.06043117
----------------------------------------- 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 = -13.06043166
---------------------------------------------------
free energy TOTEN = -13.06043166 eV
energy without entropy = -13.06043166
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.030 -0.020 26.121
dielectric tensor component 3 : 0.011 -0.007 10.306
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.621675 -0.004294 0.010767
-0.004306 10.406198 -0.007140
0.010696 -0.007158 10.305615
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.85132674
---------------------------------------------------
free energy TOTEN = -11.85132674 eV
energy without entropy = -11.85132674
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60319E+00 rms(broyden)= 0.60289E+00
rms(prec ) = 0.79138E+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 = -13.44062138
---------------------------------------------------
free energy TOTEN = -13.44062138 eV
energy without entropy = -13.44062138
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30200E+00 rms(broyden)= 0.30197E+00
rms(prec ) = 0.37871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7736
1.7736
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34716516
-V(xc)+E(xc) XCENC = 0.24903475
PAW double counting = 1.41508399 -1.41558978
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.47290313
---------------------------------------------------
free energy TOTEN = -12.57153934 eV
energy without entropy = -12.57153934
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10406E+00 rms(broyden)= 0.10399E+00
rms(prec ) = 0.12255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
1.5520 2.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07489589
-V(xc)+E(xc) XCENC = 0.91617176
PAW double counting = 4.65515687 -4.65289689
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.07165398
---------------------------------------------------
free energy TOTEN = -12.22811812 eV
energy without entropy = -12.22811812
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26076E-01 rms(broyden)= 0.26034E-01
rms(prec ) = 0.31455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
0.9808 2.2721 1.7086
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22455819
-V(xc)+E(xc) XCENC = 1.25405128
PAW double counting = 5.68091679 -5.67558950
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16411042
---------------------------------------------------
free energy TOTEN = -12.12929003 eV
energy without entropy = -12.12929003
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13679E-01 rms(broyden)= 0.13638E-01
rms(prec ) = 0.15526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
2.4713 1.9336 0.9507 1.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27344324
-V(xc)+E(xc) XCENC = 1.34180297
PAW double counting = 5.64658661 -5.64087897
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17868620
---------------------------------------------------
free energy TOTEN = -12.10461883 eV
energy without entropy = -12.10461883
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57086E-02 rms(broyden)= 0.56846E-02
rms(prec ) = 0.62475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
2.7877 2.2402 1.4818 1.1565 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29838861
-V(xc)+E(xc) XCENC = 1.38830063
PAW double counting = 5.49650184 -5.49076428
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18707263
---------------------------------------------------
free energy TOTEN = -12.09142305 eV
energy without entropy = -12.09142305
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18742E-02 rms(broyden)= 0.18580E-02
rms(prec ) = 0.20924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
2.8890 2.4913 1.5278 1.4189 0.9842 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30611639
-V(xc)+E(xc) XCENC = 1.40544169
PAW double counting = 5.39697753 -5.39127546
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19174880
---------------------------------------------------
free energy TOTEN = -12.08672145 eV
energy without entropy = -12.08672145
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62028E-03 rms(broyden)= 0.61132E-03
rms(prec ) = 0.71117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
3.0371 2.4026 1.7437 1.4377 1.0671 0.8480 0.6675
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30823558
-V(xc)+E(xc) XCENC = 1.40894783
PAW double counting = 5.36163921 -5.35598174
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19214876
---------------------------------------------------
free energy TOTEN = -12.08577905 eV
energy without entropy = -12.08577905
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34033E-03 rms(broyden)= 0.33684E-03
rms(prec ) = 0.36239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6517
3.1871 2.4317 2.0970 1.4187 1.4187 1.0204 0.9512 0.6892
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30888743
-V(xc)+E(xc) XCENC = 1.41011294
PAW double counting = 5.36298407 -5.35732957
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19230427
---------------------------------------------------
free energy TOTEN = -12.08542426 eV
energy without entropy = -12.08542426
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19183E-03 rms(broyden)= 0.19036E-03
rms(prec ) = 0.21789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
3.2246 2.5495 2.5495 1.5855 1.4685 1.1099 0.9758 0.8311 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30892585
-V(xc)+E(xc) XCENC = 1.41032902
PAW double counting = 5.36544787 -5.35979825
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19243599
---------------------------------------------------
free energy TOTEN = -12.08538319 eV
energy without entropy = -12.08538319
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42982E-04 rms(broyden)= 0.41446E-04
rms(prec ) = 0.45345E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
3.2448 2.6437 2.5396 1.7053 1.4591 1.2954 1.0469 0.8917 0.8169 0.6447
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30876583
-V(xc)+E(xc) XCENC = 1.41017131
PAW double counting = 5.36910488 -5.36345582
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19249426
---------------------------------------------------
free energy TOTEN = -12.08543972 eV
energy without entropy = -12.08543972
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32883E-04 rms(broyden)= 0.32417E-04
rms(prec ) = 0.35098E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6299
3.5279 2.7968 2.4849 1.9249 1.5548 1.3646 1.0901 0.9046 0.9046 0.7499
0.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30873109
-V(xc)+E(xc) XCENC = 1.41014034
PAW double counting = 5.36974578 -5.36409701
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19251029
---------------------------------------------------
free energy TOTEN = -12.08545227 eV
energy without entropy = -12.08545227
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10369E-04 rms(broyden)= 0.10026E-04
rms(prec ) = 0.10895E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6231
3.6302 2.8730 2.4640 2.1981 1.6191 1.3952 1.1124 1.0290 1.0290 0.8616
0.6717 0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30872414
-V(xc)+E(xc) XCENC = 1.41014419
PAW double counting = 5.37017898 -5.36453048
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19252004
---------------------------------------------------
free energy TOTEN = -12.08545149 eV
energy without entropy = -12.08545149
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63072E-05 rms(broyden)= 0.61928E-05
rms(prec ) = 0.70644E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6054
3.6734 2.9403 2.4946 2.3739 1.7125 1.3920 1.3634 1.0754 1.0111 0.8778
0.7562 0.6461 0.5534
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30871929
-V(xc)+E(xc) XCENC = 1.41013600
PAW double counting = 5.37031445 -5.36466627
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19251977
---------------------------------------------------
free energy TOTEN = -12.08545488 eV
energy without entropy = -12.08545488
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22816E-05 rms(broyden)= 0.22259E-05
rms(prec ) = 0.24953E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
3.7499 2.9916 2.6395 2.3772 1.8249 1.5454 1.3764 1.1631 1.0484 0.9135
0.7934 0.7934 0.6652 0.5734
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30871714
-V(xc)+E(xc) XCENC = 1.41013198
PAW double counting = 5.37038146 -5.36473339
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19251805
---------------------------------------------------
free energy TOTEN = -12.08545514 eV
energy without entropy = -12.08545514
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19063E-05 rms(broyden)= 0.18942E-05
rms(prec ) = 0.21184E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
3.7882 2.9848 2.6340 2.4026 1.9747 1.5998 1.3956 1.2092 1.0731 0.9125
0.8541 0.7828 0.7020 0.6178 0.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30871615
-V(xc)+E(xc) XCENC = 1.41013139
PAW double counting = 5.37041148 -5.36476345
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19251949
---------------------------------------------------
free energy TOTEN = -12.08545623 eV
energy without entropy = -12.08545623
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.94656E-06 rms(broyden)= 0.93899E-06
rms(prec ) = 0.10267E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
3.8878 2.9940 2.5171 2.5171 2.3064 1.6775 1.4194 1.3113 1.0859 0.9564
0.9564 0.8419 0.7382 0.6475 0.5582 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30871613
-V(xc)+E(xc) XCENC = 1.41013160
PAW double counting = 5.37041371 -5.36476571
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19251846
---------------------------------------------------
free energy TOTEN = -12.08545500 eV
energy without entropy = -12.08545500
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.216 -0.004 0.025
dielectric tensor component 1 : 9.983 -0.002 0.009
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.05890 -0.04336 0.11375 ( -0.02303 0.00244 -0.02640)
-0.04337 -0.13180 0.01708 ( 0.00244 -0.00149 -0.00079)
0.11374 0.01708 0.09527 ( -0.02640 -0.00079 -0.03791)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00186 -0.00137 0.00359
-0.00137 -0.00416 0.00054
0.00359 0.00054 0.00301
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.57317 5.36919 5.56779 -4.46306 0.08125 -2.14256 ( 0.82170 6.00000)
2.07020 4.67217 2.03869 -4.39707 0.05631 2.09446 ( 0.82157 6.00000)
5.65357 0.34851 1.49040 -4.39788 -0.04483 -2.12843 ( 0.82155 6.00000)
5.09654 9.69285 5.01949 -4.40141 -0.04806 2.13218 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -4.39045 0.04754 -2.11762 ( 0.82157 6.00000)
5.09654 5.36919 5.01949 -4.41731 0.05536 2.10174 ( 0.82160 6.00000)
1.51317 9.69285 5.56779 -4.39251 -0.04102 -2.12519 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -4.40024 -0.04990 2.12787 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -1.95802 -0.00602 -0.20802 ( 0.82226 6.00000)
3.63155 7.53102 0.45924 -1.97558 -0.02165 0.20515 ( 0.82231 6.00000)
0.04818 7.53102 3.06986 -1.95393 -0.00953 -0.20542 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -1.96923 0.01148 0.20674 ( 0.82231 6.00000)
0.00000 0.00000 3.52909 8.02295 -0.03106 0.66096 ( -0.29209 12.00000)
3.58337 0.00000 0.00000 8.03006 -0.03792 -0.67129 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 8.08838 0.03444 0.65950 ( -0.29429 12.00000)
3.58337 5.02068 0.00000 8.03386 0.01852 -0.59320 ( -0.28901 12.00000)
0.35256 2.51034 0.08055 2.70223 0.01507 -0.21398 ( 1.67356 10.00000)
3.23081 7.53102 3.60964 2.67958 -0.01813 0.22008 ( 1.67383 10.00000)
6.81418 7.53102 6.97764 2.71211 -0.01370 -0.21140 ( 1.67284 10.00000)
3.93593 2.51034 3.44855 2.69723 0.00154 0.20829 ( 1.67360 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.15031 -0.00031 -0.00015
--------------------------------------------------------------------------------------------------------
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 = -11.82161222
---------------------------------------------------
free energy TOTEN = -11.82161222 eV
energy without entropy = -11.82161222
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60252E+00 rms(broyden)= 0.60197E+00
rms(prec ) = 0.79425E+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 = -13.14698565
---------------------------------------------------
free energy TOTEN = -13.14698565 eV
energy without entropy = -13.14698565
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30178E+00 rms(broyden)= 0.30169E+00
rms(prec ) = 0.37825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7609
1.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35110629
-V(xc)+E(xc) XCENC = 0.24870077
PAW double counting = 1.39714107 -1.39774783
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14538653
---------------------------------------------------
free energy TOTEN = -12.24839880 eV
energy without entropy = -12.24839880
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10509E+00 rms(broyden)= 0.10498E+00
rms(prec ) = 0.12358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8928
1.5291 2.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06697888
-V(xc)+E(xc) XCENC = 0.90128960
PAW double counting = 4.66005142 -4.65789690
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.74788944
---------------------------------------------------
free energy TOTEN = -11.91142422 eV
energy without entropy = -11.91142422
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28140E-01 rms(broyden)= 0.28068E-01
rms(prec ) = 0.33198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
1.1165 1.7320 2.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22259313
-V(xc)+E(xc) XCENC = 1.23987465
PAW double counting = 5.76125807 -5.75607169
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83535061
---------------------------------------------------
free energy TOTEN = -11.81288272 eV
energy without entropy = -11.81288272
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14182E-01 rms(broyden)= 0.14124E-01
rms(prec ) = 0.16036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
2.6534 1.0816 1.3536 1.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27078235
-V(xc)+E(xc) XCENC = 1.32412161
PAW double counting = 5.63912427 -5.63363300
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84827557
---------------------------------------------------
free energy TOTEN = -11.78944504 eV
energy without entropy = -11.78944504
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62447E-02 rms(broyden)= 0.62162E-02
rms(prec ) = 0.66927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7231
2.6924 2.4061 1.5051 1.1401 0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29886666
-V(xc)+E(xc) XCENC = 1.38295981
PAW double counting = 5.48450327 -5.47883444
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86250662
---------------------------------------------------
free energy TOTEN = -11.77274464 eV
energy without entropy = -11.77274464
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16940E-02 rms(broyden)= 0.16662E-02
rms(prec ) = 0.19047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
2.9715 2.4229 1.6141 1.4208 1.0556 0.7743
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30433781
-V(xc)+E(xc) XCENC = 1.39207434
PAW double counting = 5.36315349 -5.35757795
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86372305
---------------------------------------------------
free energy TOTEN = -11.77041097 eV
energy without entropy = -11.77041097
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51100E-03 rms(broyden)= 0.49478E-03
rms(prec ) = 0.58486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
3.0903 2.4711 1.7622 1.3826 1.1331 0.8399 0.7282
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698917
-V(xc)+E(xc) XCENC = 1.39679029
PAW double counting = 5.33162342 -5.32607935
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86442511
---------------------------------------------------
free energy TOTEN = -11.76907992 eV
energy without entropy = -11.76907992
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46640E-03 rms(broyden)= 0.46226E-03
rms(prec ) = 0.48530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6301
3.1114 2.2951 2.1488 1.2911 1.2911 1.1115 1.1115 0.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30733958
-V(xc)+E(xc) XCENC = 1.39743338
PAW double counting = 5.33001633 -5.32447544
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86453023
---------------------------------------------------
free energy TOTEN = -11.76889555 eV
energy without entropy = -11.76889555
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18609E-03 rms(broyden)= 0.18368E-03
rms(prec ) = 0.21498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
3.5566 2.7418 2.3358 1.6482 1.4536 1.0698 1.0151 0.8623 0.6589
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30731518
-V(xc)+E(xc) XCENC = 1.39753283
PAW double counting = 5.33783682 -5.33229555
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86462534
---------------------------------------------------
free energy TOTEN = -11.76886642 eV
energy without entropy = -11.76886642
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64801E-04 rms(broyden)= 0.63438E-04
rms(prec ) = 0.68297E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
3.1190 2.5821 2.5821 1.6427 1.3356 1.3356 1.0060 1.0060 0.8465 0.6593
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30718809
-V(xc)+E(xc) XCENC = 1.39754552
PAW double counting = 5.33907998 -5.33354177
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86478699
---------------------------------------------------
free energy TOTEN = -11.76889135 eV
energy without entropy = -11.76889135
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46560E-04 rms(broyden)= 0.45957E-04
rms(prec ) = 0.49893E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
3.3483 2.7906 2.4152 1.8103 1.4575 1.4575 1.0489 0.9866 0.9552 0.6982
0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30712791
-V(xc)+E(xc) XCENC = 1.39741020
PAW double counting = 5.34042027 -5.33488035
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86474540
---------------------------------------------------
free energy TOTEN = -11.76892321 eV
energy without entropy = -11.76892321
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14576E-04 rms(broyden)= 0.14233E-04
rms(prec ) = 0.15190E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
3.5652 2.8104 2.4756 2.0726 1.5148 1.4058 1.0330 1.0330 0.9057 0.9057
0.6936 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30713097
-V(xc)+E(xc) XCENC = 1.39743158
PAW double counting = 5.34019358 -5.33465430
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86475927
---------------------------------------------------
free energy TOTEN = -11.76891938 eV
energy without entropy = -11.76891938
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10989E-04 rms(broyden)= 0.10881E-04
rms(prec ) = 0.11881E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5795
3.4825 2.9527 2.5880 2.1247 1.6263 1.4358 1.1947 1.1947 0.9947 0.9947
0.7794 0.6564 0.5089
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30713097
-V(xc)+E(xc) XCENC = 1.39743611
PAW double counting = 5.34036051 -5.33482138
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86476260
---------------------------------------------------
free energy TOTEN = -11.76891832 eV
energy without entropy = -11.76891832
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54247E-05 rms(broyden)= 0.53888E-05
rms(prec ) = 0.57050E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
3.5181 2.9487 2.5901 2.1969 1.8515 1.4235 1.4235 1.0296 1.0296 1.0236
0.8577 0.6742 0.6012 0.4571
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30713011
-V(xc)+E(xc) XCENC = 1.39742940
PAW double counting = 5.34037246 -5.33483362
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86475769
---------------------------------------------------
free energy TOTEN = -11.76891956 eV
energy without entropy = -11.76891956
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54659E-05 rms(broyden)= 0.54573E-05
rms(prec ) = 0.59012E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
3.5839 2.9354 2.5885 2.2114 1.9787 1.4507 1.4507 1.0577 1.0577 0.9163
0.9163 0.6563 0.6261 0.6261 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30713134
-V(xc)+E(xc) XCENC = 1.39743141
PAW double counting = 5.34034089 -5.33480219
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86475680
---------------------------------------------------
free energy TOTEN = -11.76891803 eV
energy without entropy = -11.76891803
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27220E-05 rms(broyden)= 0.27174E-05
rms(prec ) = 0.28737E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
3.7622 3.0284 2.6616 2.2085 2.2085 1.5738 1.4273 1.0592 1.0592 1.1160
1.0718 0.8932 0.7603 0.6529 0.5104 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30713179
-V(xc)+E(xc) XCENC = 1.39743261
PAW double counting = 5.34032851 -5.33478985
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86475782
---------------------------------------------------
free energy TOTEN = -11.76891835 eV
energy without entropy = -11.76891835
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.004 24.571 -0.009
dielectric tensor component 2 : -0.002 9.753 -0.003
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.01230 0.12158 0.02771 ( 0.00162 0.00062 0.00018)
0.12159 -0.01414 0.03558 ( 0.00062 -0.00009 -0.00021)
0.02770 0.03556 0.00912 ( 0.00018 -0.00021 -0.00106)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00039 0.00384 0.00087
0.00384 -0.00045 0.00112
0.00087 0.00112 0.00029
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.57317 5.36919 5.56779 0.07394 -2.12908 0.01953 ( 0.82170 6.00000)
2.07020 4.67217 2.03869 0.07393 -2.14493 -0.00317 ( 0.82157 6.00000)
5.65357 0.34851 1.49040 -0.08031 -2.14078 -0.01312 ( 0.82155 6.00000)
5.09654 9.69285 5.01949 -0.07353 -2.14223 -0.00154 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 0.07339 -2.14771 0.00128 ( 0.82157 6.00000)
5.09654 5.36919 5.01949 0.07718 -2.14946 -0.00958 ( 0.82160 6.00000)
1.51317 9.69285 5.56779 -0.07419 -2.14068 -0.00352 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -0.07331 -2.14205 -0.00235 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -0.00429 -6.47420 0.00475 ( 0.82226 6.00000)
3.63155 7.53102 0.45924 0.01844 -6.44589 0.02336 ( 0.82231 6.00000)
0.04818 7.53102 3.06986 0.00693 -6.45945 0.02394 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 0.00209 -6.44203 0.00462 ( 0.82231 6.00000)
0.00000 0.00000 3.52909 -0.06529 8.06809 0.83148 ( -0.29209 12.00000)
3.58337 0.00000 0.00000 -0.06420 8.03831 -0.82767 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 0.05249 8.06594 -0.83935 ( -0.29429 12.00000)
3.58337 5.02068 0.00000 0.04849 8.04119 0.81705 ( -0.28901 12.00000)
0.35256 2.51034 0.08055 -0.00172 2.69575 0.00197 ( 1.67356 10.00000)
3.23081 7.53102 3.60964 0.00494 2.70342 -0.01379 ( 1.67383 10.00000)
6.81418 7.53102 6.97764 0.00320 2.69107 -0.01398 ( 1.67284 10.00000)
3.93593 2.51034 3.44855 0.00137 2.70459 -0.00024 ( 1.67360 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00045 0.04986 -0.00031
--------------------------------------------------------------------------------------------------------
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 = -11.42941726
---------------------------------------------------
free energy TOTEN = -11.42941726 eV
energy without entropy = -11.42941726
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60368E+00 rms(broyden)= 0.60337E+00
rms(prec ) = 0.81161E+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 = -12.99972182
---------------------------------------------------
free energy TOTEN = -12.99972182 eV
energy without entropy = -12.99972182
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29967E+00 rms(broyden)= 0.29963E+00
rms(prec ) = 0.37879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
1.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36243450
-V(xc)+E(xc) XCENC = 0.24792426
PAW double counting = 1.43169481 -1.43275131
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.91875323
---------------------------------------------------
free energy TOTEN = -12.03431997 eV
energy without entropy = -12.03431997
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11065E+00 rms(broyden)= 0.11060E+00
rms(prec ) = 0.13033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
1.3730 2.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03783784
-V(xc)+E(xc) XCENC = 0.85148692
PAW double counting = 4.73911854 -4.73746154
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52108914
---------------------------------------------------
free energy TOTEN = -11.70578307 eV
energy without entropy = -11.70578307
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39103E-01 rms(broyden)= 0.39079E-01
rms(prec ) = 0.46187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
1.2031 1.5786 2.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21064211
-V(xc)+E(xc) XCENC = 1.16733990
PAW double counting = 5.94213610 -5.93772295
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57168425
---------------------------------------------------
free energy TOTEN = -11.61057330 eV
energy without entropy = -11.61057330
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16670E-01 rms(broyden)= 0.16643E-01
rms(prec ) = 0.18586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
1.1755 1.1755 2.2256 2.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28033948
-V(xc)+E(xc) XCENC = 1.30140215
PAW double counting = 5.87305409 -5.86779460
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59815792
---------------------------------------------------
free energy TOTEN = -11.57183577 eV
energy without entropy = -11.57183577
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.68387E-02 rms(broyden)= 0.68216E-02
rms(prec ) = 0.74943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
2.6592 2.3696 1.4647 1.1213 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30314450
-V(xc)+E(xc) XCENC = 1.35387087
PAW double counting = 5.59429587 -5.58885015
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61355303
---------------------------------------------------
free energy TOTEN = -11.55738095 eV
energy without entropy = -11.55738095
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16155E-02 rms(broyden)= 0.16006E-02
rms(prec ) = 0.18397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6796
2.9911 2.3131 1.6258 1.2493 1.1015 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31443902
-V(xc)+E(xc) XCENC = 1.37246644
PAW double counting = 5.43746279 -5.43205415
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61540142
---------------------------------------------------
free energy TOTEN = -11.55196536 eV
energy without entropy = -11.55196536
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59107E-03 rms(broyden)= 0.58316E-03
rms(prec ) = 0.66711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
3.0668 2.3002 1.8170 1.3108 1.1796 0.9204 0.7228
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31763136
-V(xc)+E(xc) XCENC = 1.37783048
PAW double counting = 5.40557485 -5.40018108
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61597699
---------------------------------------------------
free energy TOTEN = -11.55038410 eV
energy without entropy = -11.55038410
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41809E-03 rms(broyden)= 0.41562E-03
rms(prec ) = 0.44301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6063
3.0888 2.2247 2.2247 1.3989 1.2525 0.9908 0.9908 0.6790
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31786787
-V(xc)+E(xc) XCENC = 1.37835337
PAW double counting = 5.40363622 -5.39824804
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61612107
---------------------------------------------------
free energy TOTEN = -11.55024739 eV
energy without entropy = -11.55024739
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20315E-03 rms(broyden)= 0.20196E-03
rms(prec ) = 0.22265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
3.3954 2.6821 2.4029 1.6611 1.4041 1.0659 1.0276 0.8378 0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31774795
-V(xc)+E(xc) XCENC = 1.37836380
PAW double counting = 5.41085095 -5.40546370
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61626409
---------------------------------------------------
free energy TOTEN = -11.55026100 eV
energy without entropy = -11.55026100
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55011E-04 rms(broyden)= 0.54040E-04
rms(prec ) = 0.59677E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
3.1844 2.6461 2.5292 1.6574 1.3798 1.1570 0.9698 0.9698 0.8402 0.6346
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31764425
-V(xc)+E(xc) XCENC = 1.37836797
PAW double counting = 5.41175642 -5.40637295
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61639428
---------------------------------------------------
free energy TOTEN = -11.55028710 eV
energy without entropy = -11.55028710
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35732E-04 rms(broyden)= 0.35326E-04
rms(prec ) = 0.37750E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
3.3576 2.7504 2.4310 1.8215 1.4994 1.2891 1.0927 1.0066 0.8579 0.7233
0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31759697
-V(xc)+E(xc) XCENC = 1.37827586
PAW double counting = 5.41296880 -5.40758465
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61637494
---------------------------------------------------
free energy TOTEN = -11.55031190 eV
energy without entropy = -11.55031190
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13616E-04 rms(broyden)= 0.13402E-04
rms(prec ) = 0.14247E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
3.7277 2.8400 2.4257 2.1463 1.5561 1.2473 1.1515 0.9866 0.9866 0.8926
0.6679 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31759275
-V(xc)+E(xc) XCENC = 1.37828350
PAW double counting = 5.41294524 -5.40756155
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61638476
---------------------------------------------------
free energy TOTEN = -11.55031032 eV
energy without entropy = -11.55031032
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.75332E-05 rms(broyden)= 0.74508E-05
rms(prec ) = 0.83060E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
3.4799 2.9196 2.5242 2.3058 1.6908 1.3560 1.2468 1.0420 1.0420 0.8918
0.8138 0.6400 0.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31759212
-V(xc)+E(xc) XCENC = 1.37828836
PAW double counting = 5.41318727 -5.40780384
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61638889
---------------------------------------------------
free energy TOTEN = -11.55030922 eV
energy without entropy = -11.55030922
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35999E-05 rms(broyden)= 0.35691E-05
rms(prec ) = 0.39391E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5690
3.4447 2.9615 2.6227 2.2456 1.9729 1.5520 1.3153 1.1215 1.0068 1.0068
0.8602 0.7116 0.6301 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31759011
-V(xc)+E(xc) XCENC = 1.37827594
PAW double counting = 5.41313865 -5.40775541
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61638081
---------------------------------------------------
free energy TOTEN = -11.55031174 eV
energy without entropy = -11.55031174
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31018E-05 rms(broyden)= 0.30956E-05
rms(prec ) = 0.33324E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
3.6339 2.9712 2.6267 2.2706 2.0872 1.5847 1.3433 1.1183 0.9722 0.9722
0.9126 0.7229 0.7229 0.6328 0.4904
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31758918
-V(xc)+E(xc) XCENC = 1.37827600
PAW double counting = 5.41315693 -5.40777375
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61638202
---------------------------------------------------
free energy TOTEN = -11.55031204 eV
energy without entropy = -11.55031204
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.88704E-06 rms(broyden)= 0.87918E-06
rms(prec ) = 0.96213E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
3.8360 3.0312 2.6789 2.2723 2.2723 1.6483 1.3409 1.2327 1.0173 1.0173
0.9968 0.8362 0.7676 0.6383 0.5339 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31758931
-V(xc)+E(xc) XCENC = 1.37827707
PAW double counting = 5.41315898 -5.40777586
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61638225
---------------------------------------------------
free energy TOTEN = -11.55031136 eV
energy without entropy = -11.55031136
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.025 -0.009 24.122
dielectric tensor component 3 : 0.009 -0.003 9.594
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-0.21657 -0.03353 0.13936 ( -0.02409 0.00063 -0.03100)
-0.03354 -0.16241 0.03750 ( 0.00063 -0.00327 -0.00179)
0.13936 0.03752 0.17782 ( -0.03100 -0.00179 -0.03890)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00683 -0.00106 0.00440
-0.00106 -0.00512 0.00118
0.00440 0.00118 0.00561
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.57317 5.36919 5.56779 -2.15453 0.12424 -4.16161 ( 0.82170 6.00000)
2.07020 4.67217 2.03869 2.08219 -0.05904 -4.18289 ( 0.82157 6.00000)
5.65357 0.34851 1.49040 -2.06233 -0.05002 -4.15149 ( 0.82155 6.00000)
5.09654 9.69285 5.01949 2.06383 0.05490 -4.15003 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -2.06056 0.05730 -4.14341 ( 0.82157 6.00000)
5.09654 5.36919 5.01949 2.06019 -0.07196 -4.12202 ( 0.82160 6.00000)
1.51317 9.69285 5.56779 -2.05556 -0.04165 -4.15188 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 2.06277 0.05207 -4.15099 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.01230 0.00720 -2.20783 ( 0.82226 6.00000)
3.63155 7.53102 0.45924 -0.02268 -0.02177 -2.21934 ( 0.82231 6.00000)
0.04818 7.53102 3.06986 0.01619 -0.01341 -2.20323 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -0.01258 0.01206 -2.21996 ( 0.82231 6.00000)
0.00000 0.00000 3.52909 -0.85387 -1.12006 7.79334 ( -0.29209 12.00000)
3.58337 0.00000 0.00000 0.84975 1.11933 7.78822 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 -0.82471 1.10114 7.72625 ( -0.29429 12.00000)
3.58337 5.02068 0.00000 0.89895 -1.13940 7.87308 ( -0.28901 12.00000)
0.35256 2.51034 0.08055 -0.21932 0.02486 2.72667 ( 1.67356 10.00000)
3.23081 7.53102 3.60964 0.20368 -0.01664 2.73551 ( 1.67383 10.00000)
6.81418 7.53102 6.97764 -0.19924 -0.02310 2.72857 ( 1.67284 10.00000)
3.93593 2.51034 3.44855 0.21525 0.00370 2.72526 ( 1.67360 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00026 -0.00024 0.03222
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.983166 -0.001513 0.008920
-0.001524 9.753415 -0.003178
0.008856 -0.003194 9.593530
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.983166 -0.001513 0.008920
-0.001524 9.753415 -0.003178
0.008856 -0.003194 9.593530
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.05890 -0.13180 0.09527 -0.04337 0.01708 0.11375
y -0.01230 -0.01414 0.00912 0.12159 0.03556 0.02771
z -0.21657 -0.16241 0.17782 -0.03354 0.03752 0.13936
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00186 -0.00416 0.00301 -0.00137 0.00054 0.00359
y -0.00039 -0.00045 0.00029 0.00384 0.00112 0.00087
z -0.00683 -0.00512 0.00561 -0.00106 0.00118 0.00440
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.45555 0.08127 -2.14256
2 0.07396 -2.13158 0.01954
3 -2.15451 0.12425 -4.16322
ion 2
1 -4.38956 0.05633 2.09447
2 0.07395 -2.14742 -0.00315
3 2.08220 -0.05903 -4.18450
ion 3
1 -4.39037 -0.04482 -2.12842
2 -0.08028 -2.14327 -0.01310
3 -2.06231 -0.05001 -4.15310
ion 4
1 -4.39390 -0.04804 2.13219
2 -0.07350 -2.14473 -0.00152
3 2.06384 0.05491 -4.15164
ion 5
1 -4.38293 0.04755 -2.11762
2 0.07341 -2.15020 0.00130
3 -2.06054 0.05732 -4.14502
ion 6
1 -4.40979 0.05537 2.10175
2 0.07720 -2.15195 -0.00956
3 2.06021 -0.07195 -4.12363
ion 7
1 -4.38500 -0.04100 -2.12518
2 -0.07417 -2.14318 -0.00350
3 -2.05555 -0.04163 -4.15349
ion 8
1 -4.39273 -0.04988 2.12788
2 -0.07328 -2.14454 -0.00233
3 2.06279 0.05208 -4.15260
ion 9
1 -1.95050 -0.00601 -0.20801
2 -0.00427 -6.47669 0.00477
3 0.01231 0.00721 -2.20944
ion 10
1 -1.96806 -0.02163 0.20515
2 0.01847 -6.44838 0.02338
3 -0.02267 -0.02175 -2.22095
ion 11
1 -1.94642 -0.00951 -0.20541
2 0.00695 -6.46194 0.02395
3 0.01620 -0.01340 -2.20484
ion 12
1 -1.96172 0.01150 0.20675
2 0.00211 -6.44453 0.00464
3 -0.01257 0.01207 -2.22157
ion 13
1 8.03046 -0.03105 0.66096
2 -0.06527 8.06559 0.83150
3 -0.85385 -1.12004 7.79173
ion 14
1 8.03757 -0.03790 -0.67128
2 -0.06418 8.03582 -0.82765
3 0.84977 1.11934 7.78661
ion 15
1 8.09589 0.03445 0.65950
2 0.05251 8.06345 -0.83933
3 -0.82470 1.10116 7.72464
ion 16
1 8.04138 0.01853 -0.59319
2 0.04851 8.03870 0.81706
3 0.89896 -1.13939 7.87147
ion 17
1 2.70974 0.01509 -0.21397
2 -0.00169 2.69325 0.00198
3 -0.21931 0.02487 2.72506
ion 18
1 2.68710 -0.01812 0.22008
2 0.00496 2.70092 -0.01377
3 0.20370 -0.01663 2.73389
ion 19
1 2.71962 -0.01369 -0.21139
2 0.00322 2.68858 -0.01396
3 -0.19923 -0.02309 2.72696
ion 20
1 2.70475 0.00156 0.20830
2 0.00140 2.70210 -0.00022
3 0.21526 0.00372 2.72365
--------------------------------------------------------------------------------------------------------
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 2.115 0.011 3.281
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.116 0.011 3.281
13 2.095 5.990 1.441 9.526
14 2.095 5.990 1.441 9.526
15 2.094 5.987 1.435 9.516
16 2.097 5.994 1.450 9.540
17 2.018 5.842 0.477 8.338
18 2.019 5.843 0.481 8.343
19 2.017 5.841 0.474 8.332
20 2.018 5.842 0.478 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): 509.161
User time (sec): 504.531
System time (sec): 4.630
Elapsed time (sec): 522.111
Maximum memory used (kb): 203112.
Average memory used (kb): N/A
Minor page faults: 34100
Major page faults: 68
Voluntary context switches: 191570