vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.23 09:03:22
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 C 08Apr2002
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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.365 0.473 0.471- 3 1.67 2 1.67 5 1.86 7 1.88
2 0.437 0.507 0.518- 4 1.43 1 1.67
3 0.344 0.372 0.505- 6 1.42 1 1.67
4 0.506 0.496 0.496- 20 1.08 8 1.11 9 1.11 2 1.43
5 0.293 0.545 0.503- 12 1.10 13 1.10 11 1.11 1 1.86
6 0.370 0.324 0.579- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.370 0.468 0.346- 18 1.10 17 1.10 19 1.10 1 1.88
8 0.528 0.439 0.531- 4 1.11
9 0.516 0.488 0.423- 4 1.11
10 0.716 0.537 0.442-
11 0.251 0.508 0.470- 5 1.11
12 0.282 0.547 0.575- 5 1.10
13 0.293 0.614 0.476- 5 1.10
14 0.377 0.254 0.559- 6 1.10
15 0.418 0.351 0.602- 6 1.10
16 0.335 0.326 0.636- 6 1.10
17 0.375 0.535 0.316- 7 1.10
18 0.414 0.429 0.324- 7 1.10
19 0.325 0.436 0.317- 7 1.10
20 0.530 0.556 0.519- 4 1.08
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.365152480 0.473497160 0.470708940
0.436558990 0.507459150 0.517728310
0.343710470 0.371771920 0.505386040
0.505634360 0.496041540 0.495590270
0.292684640 0.544952850 0.502569810
0.369634990 0.323931770 0.579217550
0.370232780 0.467834440 0.345660280
0.527687200 0.438725800 0.531366640
0.516333920 0.488335260 0.423395530
0.716090550 0.537416080 0.441749540
0.251145110 0.508163280 0.470480010
0.282021900 0.547112810 0.574544150
0.292728530 0.613502440 0.476305160
0.376663500 0.254054640 0.559147240
0.417897200 0.350614830 0.602188530
0.334566100 0.325644590 0.635966510
0.374791110 0.534563910 0.316157970
0.413607170 0.428609960 0.324249580
0.325431710 0.436367940 0.316988410
0.529739830 0.555964570 0.518722980
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: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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 = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 1; SIGMA = 0.20 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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
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= F 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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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 11
real space projection 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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36515248 0.47349716 0.47070894
0.43655899 0.50745915 0.51772831
0.34371047 0.37177192 0.50538604
0.50563436 0.49604154 0.49559027
0.29268464 0.54495285 0.50256981
0.36963499 0.32393177 0.57921755
0.37023278 0.46783444 0.34566028
0.52768720 0.43872580 0.53136664
0.51633392 0.48833526 0.42339553
0.71609055 0.53741608 0.44174954
0.25114511 0.50816328 0.47048001
0.28202190 0.54711281 0.57454415
0.29272853 0.61350244 0.47630516
0.37666350 0.25405464 0.55914724
0.41789720 0.35061483 0.60218853
0.33456610 0.32564459 0.63596651
0.37479111 0.53456391 0.31615797
0.41360717 0.42860996 0.32424958
0.32543171 0.43636794 0.31698841
0.52973983 0.55596457 0.51872298
position of ions in cartesian coordinates (Angst):
7.30304960 7.10245740 7.06063410
8.73117980 7.61188725 7.76592465
6.87420940 5.57657880 7.58079060
10.11268720 7.44062310 7.43385405
5.85369280 8.17429275 7.53854715
7.39269980 4.85897655 8.68826325
7.40465560 7.01751660 5.18490420
10.55374400 6.58088700 7.97049960
10.32667840 7.32502890 6.35093295
14.32181100 8.06124120 6.62624310
5.02290220 7.62244920 7.05720015
5.64043800 8.20669215 8.61816225
5.85457060 9.20253660 7.14457740
7.53327000 3.81081960 8.38720860
8.35794400 5.25922245 9.03282795
6.69132200 4.88466885 9.53949765
7.49582220 8.01845865 4.74236955
8.27214340 6.42914940 4.86374370
6.50863420 6.54551910 4.75482615
10.59479660 8.33946855 7.78084470
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 349498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1495
Maximum index for augmentation-charges 2254 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3735648E+03 (-0.9279089E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -3848.52146871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.10006975
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03477385
eigenvalues EBANDS = -257.18754905
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.56481330 eV
energy without entropy = 373.59958715 energy(sigma->0) = 373.57640459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2869433E+03 (-0.2710011E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -3848.52146871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.10006975
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.01609145
eigenvalues EBANDS = -544.14952072
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 86.62152403 eV
energy without entropy = 86.63761548 energy(sigma->0) = 86.62688785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1729150E+03 (-0.1712197E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -3848.52146871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.10006975
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -717.02418259
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.29346535 eV
energy without entropy = -86.23704639 energy(sigma->0) = -86.27465903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2651503E+02 (-0.2644946E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -3848.52146871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.10006975
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.53921380
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.80849655 eV
energy without entropy = -112.75207760 energy(sigma->0) = -112.78969023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7405551E+00 (-0.7401312E+00)
number of electron 44.9999969 magnetization
augmentation part 2.1154508 magnetization
Broyden mixing:
rms(total) = 0.19117E+01 rms(broyden)= 0.19099E+01
rms(prec ) = 0.20863E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -3848.52146871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.10006975
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -744.27976892
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.54905167 eV
energy without entropy = -113.49263271 energy(sigma->0) = -113.53024535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1030726E+02 (-0.2491696E+01)
number of electron 44.9999970 magnetization
augmentation part 1.8201632 magnetization
Broyden mixing:
rms(total) = 0.93207E+00 rms(broyden)= 0.93183E+00
rms(prec ) = 0.99094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
1.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -3945.30833282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.55601099
PAW double counting = 2077.69260332 -2067.16369836
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -641.56758336
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.24179011 eV
energy without entropy = -103.18537115 energy(sigma->0) = -103.22298379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1527965E+01 (-0.4062919E+00)
number of electron 44.9999970 magnetization
augmentation part 1.7587662 magnetization
Broyden mixing:
rms(total) = 0.45238E+00 rms(broyden)= 0.45226E+00
rms(prec ) = 0.48001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
1.3449 1.7879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -3995.01565980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.46678676
PAW double counting = 3007.60132809 -2997.28446522
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -593.03102492
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.71382495 eV
energy without entropy = -101.65740599 energy(sigma->0) = -101.69501863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4414520E+00 (-0.5783064E-01)
number of electron 44.9999970 magnetization
augmentation part 1.7794846 magnetization
Broyden mixing:
rms(total) = 0.10949E+00 rms(broyden)= 0.10946E+00
rms(prec ) = 0.13289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
2.3087 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4019.67969834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.94570516
PAW double counting = 3552.69090020 -3542.33490341
entropy T*S EENTRO = -0.05343431
eigenvalues EBANDS = -569.44657135
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27237296 eV
energy without entropy = -101.21893865 energy(sigma->0) = -101.25456152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.7676395E-01 (-0.9651187E-02)
number of electron 44.9999970 magnetization
augmentation part 1.7264053 magnetization
Broyden mixing:
rms(total) = 0.22743E+00 rms(broyden)= 0.22706E+00
rms(prec ) = 0.27456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
2.2827 1.1611 1.1611 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4034.46876603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.65929656
PAW double counting = 3718.19478570 -3707.86764331
entropy T*S EENTRO = -0.07815789
eigenvalues EBANDS = -555.24075313
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19560900 eV
energy without entropy = -101.11745111 energy(sigma->0) = -101.16955637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1506622E-01 (-0.1718071E-02)
number of electron 44.9999970 magnetization
augmentation part 1.7754484 magnetization
Broyden mixing:
rms(total) = 0.73190E-01 rms(broyden)= 0.72130E-01
rms(prec ) = 0.10196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.1817 1.6725 1.0821 1.0821 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4033.04440651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.62293898
PAW double counting = 3706.76418124 -3696.42285934
entropy T*S EENTRO = -0.03086358
eigenvalues EBANDS = -556.67516267
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18054278 eV
energy without entropy = -101.14967920 energy(sigma->0) = -101.17025492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1183907E-01 (-0.7119476E-03)
number of electron 44.9999970 magnetization
augmentation part 1.7688555 magnetization
Broyden mixing:
rms(total) = 0.34905E-01 rms(broyden)= 0.34901E-01
rms(prec ) = 0.54373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
2.3737 2.3737 1.1300 1.0894 1.0894 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4038.12160531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.74118379
PAW double counting = 3699.79801825 -3689.43775896
entropy T*S EENTRO = -0.04283137
eigenvalues EBANDS = -551.71133921
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16870371 eV
energy without entropy = -101.12587234 energy(sigma->0) = -101.15442659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.3074638E-02 (-0.8189794E-03)
number of electron 44.9999970 magnetization
augmentation part 1.7447042 magnetization
Broyden mixing:
rms(total) = 0.99249E-01 rms(broyden)= 0.99005E-01
rms(prec ) = 0.12306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
2.5667 2.5667 1.3235 1.1823 1.1823 0.9561 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4044.83368810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.89645551
PAW double counting = 3685.21261089 -3674.84358959
entropy T*S EENTRO = -0.06802276
eigenvalues EBANDS = -545.13502411
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16562907 eV
energy without entropy = -101.09760631 energy(sigma->0) = -101.14295482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7145481E-03 (-0.5448280E-03)
number of electron 44.9999970 magnetization
augmentation part 1.7724775 magnetization
Broyden mixing:
rms(total) = 0.66519E-01 rms(broyden)= 0.66148E-01
rms(prec ) = 0.83350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
3.0032 2.5379 1.4014 1.1237 1.1237 1.0665 0.8578 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4047.27050961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.94245033
PAW double counting = 3679.47064164 -3669.09636248
entropy T*S EENTRO = -0.03563633
eigenvalues EBANDS = -542.78255626
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16634362 eV
energy without entropy = -101.13070729 energy(sigma->0) = -101.15446484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.8558037E-03 (-0.2078780E-03)
number of electron 44.9999970 magnetization
augmentation part 1.7652251 magnetization
Broyden mixing:
rms(total) = 0.29198E-01 rms(broyden)= 0.29192E-01
rms(prec ) = 0.36712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
3.6929 2.4704 1.5266 1.3301 1.0442 1.0442 0.9101 0.9101 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4049.59298897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98164326
PAW double counting = 3677.57518868 -3667.20142794
entropy T*S EENTRO = -0.04576870
eigenvalues EBANDS = -540.48776324
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16548782 eV
energy without entropy = -101.11971912 energy(sigma->0) = -101.15023158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 70
total energy-change (2. order) :-0.4116293E-02 (-0.9309617E-04)
number of electron 44.9999970 magnetization
augmentation part 1.7625390 magnetization
Broyden mixing:
rms(total) = 0.15087E-01 rms(broyden)= 0.15064E-01
rms(prec ) = 0.19086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
4.9826 2.5981 2.3992 1.4914 1.1093 1.1093 1.0199 0.8482 0.8482 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4051.23305673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.99515940
PAW double counting = 3673.62238097 -3663.24756123
entropy T*S EENTRO = -0.04884384
eigenvalues EBANDS = -538.86331178
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16960411 eV
energy without entropy = -101.12076027 energy(sigma->0) = -101.15332283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.7679423E-02 (-0.9754236E-04)
number of electron 44.9999970 magnetization
augmentation part 1.7562309 magnetization
Broyden mixing:
rms(total) = 0.22893E-01 rms(broyden)= 0.22800E-01
rms(prec ) = 0.28644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
5.4351 2.9077 2.3193 1.5171 1.0701 1.0701 1.1498 1.1498 1.0084 0.8354
0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4052.79507209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.00234295
PAW double counting = 3674.15907094 -3663.78342614
entropy T*S EENTRO = -0.05611628
eigenvalues EBANDS = -537.30971201
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17728353 eV
energy without entropy = -101.12116725 energy(sigma->0) = -101.15857811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3724422E-02 (-0.4069072E-04)
number of electron 44.9999970 magnetization
augmentation part 1.7601953 magnetization
Broyden mixing:
rms(total) = 0.16717E-02 rms(broyden)= 0.14892E-02
rms(prec ) = 0.25065E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7947
6.3154 3.1009 2.3046 2.3046 1.1123 1.1123 1.2285 1.2285 0.9332 0.9332
0.8442 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4052.84927479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.99199010
PAW double counting = 3675.16958889 -3664.79372350
entropy T*S EENTRO = -0.05162183
eigenvalues EBANDS = -537.25359591
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18100795 eV
energy without entropy = -101.12938613 energy(sigma->0) = -101.16380068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2979327E-02 (-0.3093858E-04)
number of electron 44.9999970 magnetization
augmentation part 1.7602276 magnetization
Broyden mixing:
rms(total) = 0.16237E-02 rms(broyden)= 0.16166E-02
rms(prec ) = 0.20512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
6.9407 3.7026 2.3026 2.3026 0.1190 1.5719 1.1233 1.1233 1.1542 1.1542
0.8961 0.8961 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4053.00244222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98810474
PAW double counting = 3676.67142849 -3666.29548728
entropy T*S EENTRO = -0.05162402
eigenvalues EBANDS = -537.09959610
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18398728 eV
energy without entropy = -101.13236327 energy(sigma->0) = -101.16677928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1217631E-02 (-0.9239052E-05)
number of electron 44.9999970 magnetization
augmentation part 1.7613141 magnetization
Broyden mixing:
rms(total) = 0.69963E-02 rms(broyden)= 0.69844E-02
rms(prec ) = 0.87095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8501
7.2175 3.9235 2.4268 2.4268 0.1190 1.2531 1.2531 1.3880 1.1429 1.1429
0.9386 0.9386 0.9364 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4052.97253027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98563973
PAW double counting = 3676.43598346 -3666.06017422
entropy T*S EENTRO = -0.05009926
eigenvalues EBANDS = -537.12965346
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18520491 eV
energy without entropy = -101.13510566 energy(sigma->0) = -101.16850516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4087419E-03 (-0.3252644E-05)
number of electron 44.9999970 magnetization
augmentation part 1.7600478 magnetization
Broyden mixing:
rms(total) = 0.70956E-03 rms(broyden)= 0.64496E-03
rms(prec ) = 0.84041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9510
7.8700 4.3306 2.6287 2.6287 1.6311 1.6311 0.1190 1.2707 1.2707 1.0962
1.0962 1.0620 0.9276 0.9276 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4053.02001827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98560511
PAW double counting = 3675.80048659 -3665.42450253
entropy T*S EENTRO = -0.05162070
eigenvalues EBANDS = -537.08119294
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18561365 eV
energy without entropy = -101.13399295 energy(sigma->0) = -101.16840675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.4113979E-03 (-0.2790024E-05)
number of electron 44.9999970 magnetization
augmentation part 1.7596049 magnetization
Broyden mixing:
rms(total) = 0.29854E-02 rms(broyden)= 0.29788E-02
rms(prec ) = 0.37295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9317
8.1615 4.7754 2.6048 2.6048 1.9409 0.1190 1.2920 1.2920 1.2929 1.0392
1.0392 0.9978 0.9978 0.9816 0.9816 0.7861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4053.04991243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98540278
PAW double counting = 3675.39552414 -3665.01957896
entropy T*S EENTRO = -0.05215165
eigenvalues EBANDS = -537.05093804
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18602505 eV
energy without entropy = -101.13387341 energy(sigma->0) = -101.16864117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8399792E-04 (-0.4560568E-06)
number of electron 44.9999970 magnetization
augmentation part 1.7600793 magnetization
Broyden mixing:
rms(total) = 0.32337E-03 rms(broyden)= 0.30533E-03
rms(prec ) = 0.40488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9600
8.4843 4.9500 2.6247 2.6247 1.8306 1.5325 1.5325 0.1190 1.2969 1.2969
1.3129 1.0216 1.0216 0.9952 0.9952 0.8059 0.8758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4053.03541472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98508052
PAW double counting = 3675.48570940 -3665.10977138
entropy T*S EENTRO = -0.05158063
eigenvalues EBANDS = -537.06576133
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18610905 eV
energy without entropy = -101.13452842 energy(sigma->0) = -101.16891551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.9448687E-04 (-0.4027469E-06)
number of electron 44.9999970 magnetization
augmentation part 1.7602543 magnetization
Broyden mixing:
rms(total) = 0.73490E-03 rms(broyden)= 0.73168E-03
rms(prec ) = 0.91372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9733
8.6341 5.3325 3.1288 2.3145 2.3145 1.8108 0.1190 1.3559 1.3559 1.1474
1.1474 0.9887 0.9887 1.1273 1.0427 1.0427 0.8677 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4053.02761665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98471566
PAW double counting = 3675.62506036 -3665.24907465
entropy T*S EENTRO = -0.05139680
eigenvalues EBANDS = -537.07352055
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18620354 eV
energy without entropy = -101.13480673 energy(sigma->0) = -101.16907127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.5623626E-04 (-0.2028430E-06)
number of electron 44.9999970 magnetization
augmentation part 1.7599723 magnetization
Broyden mixing:
rms(total) = 0.90145E-03 rms(broyden)= 0.89859E-03
rms(prec ) = 0.11284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9821
8.7448 5.6161 3.3949 2.4611 2.4611 1.7315 0.1190 1.3775 1.3775 1.2267
1.2267 1.1666 1.1666 1.0291 1.0291 0.9446 0.9025 0.9025 0.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4053.04492557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98510923
PAW double counting = 3675.63364884 -3665.25771204
entropy T*S EENTRO = -0.05172752
eigenvalues EBANDS = -537.05628181
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18625977 eV
energy without entropy = -101.13453226 energy(sigma->0) = -101.16901727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.2106649E-04 (-0.5235044E-07)
number of electron 44.9999970 magnetization
augmentation part 1.7601011 magnetization
Broyden mixing:
rms(total) = 0.11225E-03 rms(broyden)= 0.10870E-03
rms(prec ) = 0.14505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0380
8.8249 6.0082 3.9186 2.5475 2.5475 1.8073 1.8073 0.1190 1.3957 1.3957
1.2348 1.2348 1.0296 1.0296 1.1560 1.1560 0.9283 0.9283 0.7850 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4053.04059827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98500391
PAW double counting = 3675.62082003 -3665.24487373
entropy T*S EENTRO = -0.05156054
eigenvalues EBANDS = -537.06070134
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18628084 eV
energy without entropy = -101.13472030 energy(sigma->0) = -101.16909399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1602447E-04 (-0.2851248E-07)
number of electron 44.9999970 magnetization
augmentation part 1.7601585 magnetization
Broyden mixing:
rms(total) = 0.22643E-03 rms(broyden)= 0.22536E-03
rms(prec ) = 0.27453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0159
8.9213 6.2472 4.1550 2.7479 2.4083 1.8619 1.8619 0.1190 1.3806 1.3806
1.2310 1.2310 1.0243 1.0243 1.1679 1.1679 0.9171 0.9171 0.9611 0.8267
0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4053.03927793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98492169
PAW double counting = 3675.60842353 -3665.23246354
entropy T*S EENTRO = -0.05149738
eigenvalues EBANDS = -537.06203233
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18629686 eV
energy without entropy = -101.13479948 energy(sigma->0) = -101.16913107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.4565150E-05 (-0.1251759E-08)
number of electron 44.9999970 magnetization
augmentation part 1.7601585 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2619.59686239
-Hartree energ DENC = -4053.04022601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.98493928
PAW double counting = 3675.60087267 -3665.22491835
entropy T*S EENTRO = -0.05152584
eigenvalues EBANDS = -537.06107228
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18630143 eV
energy without entropy = -101.13477558 energy(sigma->0) = -101.16912615
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.4988 2 -80.2345 3 -80.1690 4 -59.5705 5 -57.8940
6 -59.4612 7 -57.9278 8 -41.8063 9 -41.8602 10 -41.6494
11 -41.6698 12 -41.6231 13 -41.6341 14 -41.7326 15 -41.7698
16 -41.7154 17 -41.7372 18 -41.7429 19 -41.7109 20 -41.9530
E-fermi : -5.9484 XC(G=0): -0.6229 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0641 2.00000
2 -24.6310 2.00000
3 -17.5446 2.00000
4 -16.7433 2.00000
5 -16.5765 2.00000
6 -16.4678 2.00000
7 -12.7247 2.00000
8 -11.7481 2.00000
9 -10.9056 2.00000
10 -10.7665 2.00000
11 -10.5437 2.00000
12 -10.3942 2.00000
13 -9.9277 2.00000
14 -9.5638 2.00000
15 -9.3966 2.00000
16 -9.2944 2.00000
17 -8.7529 2.00000
18 -7.8043 2.00000
19 -7.3979 2.00000
20 -6.7789 2.00000
21 -6.4335 2.00321
22 -6.0963 1.94573
23 -5.9545 1.05106
24 -0.6033 0.00000
25 -0.1440 0.00000
26 -0.0499 0.00000
27 0.2107 0.00000
28 0.2508 0.00000
29 0.4002 0.00000
30 0.4728 0.00000
31 0.5434 0.00000
32 0.5972 0.00000
33 0.6533 0.00000
34 0.7358 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
19.604 27.359 -0.005 0.008 0.006 -0.009 0.015 0.012
27.359 38.185 -0.006 0.011 0.008 -0.012 0.021 0.016
-0.005 -0.006 4.350 -0.000 0.002 8.116 -0.001 0.005
0.008 0.011 -0.000 4.348 0.002 -0.001 8.111 0.003
0.006 0.008 0.002 0.002 4.350 0.005 0.003 8.115
-0.009 -0.012 8.116 -0.001 0.005 15.150 -0.001 0.008
0.015 0.021 -0.001 8.111 0.003 -0.001 15.141 0.006
0.012 0.016 0.005 0.003 8.115 0.008 0.006 15.148
total augmentation occupancy for first ion, spin component: 1
9.781 -4.804 -0.842 0.889 0.550 0.356 -0.383 -0.241
-4.804 2.543 0.617 -0.679 -0.454 -0.240 0.267 0.176
-0.842 0.617 4.843 -0.163 0.444 -1.512 0.081 -0.257
0.889 -0.679 -0.163 4.296 0.248 0.081 -1.196 -0.150
0.550 -0.454 0.444 0.248 4.909 -0.257 -0.150 -1.511
0.356 -0.240 -1.512 0.081 -0.257 0.494 -0.034 0.116
-0.383 0.267 0.081 -1.196 -0.150 -0.034 0.351 0.068
-0.241 0.176 -0.257 -0.150 -1.511 0.116 0.068 0.487
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 750.12879 983.31750 886.15006 81.99026 -307.22052 69.75476
Hartree 1162.34872 1481.61184 1409.10139 68.97245 -222.55985 37.34056
E(xc) -172.52076 -172.73695 -172.82116 0.06139 -0.21617 0.13577
Local -2347.94060 -2908.10729 -2745.72614 -147.12981 520.36056 -100.67397
n-local -64.66723 -68.46319 -66.39101 -1.88740 -1.67945 -0.30300
augment 7.77619 8.86822 8.60706 0.20746 0.63426 -0.18789
Kinetic 659.63714 671.95663 676.12221 -2.13096 10.65613 -6.19346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5522434 -1.8677381 -3.2720874 0.0833790 -0.0250529 -0.1272186
in kB -1.2647386 -0.6649884 -1.1649921 0.0296862 -0.0089198 -0.0452948
external PRESSURE = -1.0315730 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.496E+02 -.578E+02 0.526E+02 -.518E+02 0.589E+02 -.549E+02 0.244E+01 -.110E+01 0.226E+01 0.567E-03 0.792E-03 -.187E-03
-.504E+02 -.139E+03 -.119E+03 0.397E+02 0.155E+03 0.143E+03 0.102E+02 -.164E+02 -.239E+02 0.927E-03 0.584E-03 0.142E-03
0.154E+03 0.147E+03 0.614E+02 -.177E+03 -.156E+03 -.828E+02 0.232E+02 0.915E+01 0.213E+02 -.191E-04 -.327E-03 0.235E-03
-.209E+03 -.109E+02 0.180E+02 0.216E+03 0.102E+02 -.193E+02 -.671E+01 0.330E+00 0.119E+01 0.593E-03 0.181E-03 0.639E-05
0.113E+03 -.993E+02 -.264E+02 -.110E+03 0.986E+02 0.263E+02 -.293E+01 0.669E+00 0.421E-01 -.375E-03 0.630E-03 0.102E-03
-.227E+02 0.151E+03 -.147E+03 0.250E+02 -.155E+03 0.153E+03 -.232E+01 0.351E+01 -.508E+01 0.690E-03 -.634E-03 0.100E-02
0.128E+02 -.561E+01 0.144E+03 -.131E+02 0.566E+01 -.141E+03 0.426E+00 -.427E-01 -.289E+01 0.265E-03 0.196E-03 -.719E-03
-.571E+02 0.457E+02 -.304E+02 0.592E+02 -.499E+02 0.330E+02 -.227E+01 0.427E+01 -.269E+01 0.192E-03 -.209E-04 0.270E-04
-.454E+02 0.242E+01 0.623E+02 0.463E+02 -.297E+01 -.674E+02 -.117E+01 0.544E+00 0.530E+01 0.188E-03 0.305E-04 -.853E-04
-.128E+02 -.194E+01 0.165E+01 0.128E+02 0.194E+01 -.165E+01 -.114E-01 -.251E-02 0.988E-03 -.177E-04 -.216E-05 0.222E-05
0.719E+02 0.108E+02 0.220E+02 -.760E+02 -.132E+02 -.241E+02 0.399E+01 0.261E+01 0.225E+01 -.129E-03 0.784E-04 -.348E-04
0.337E+02 -.203E+02 -.642E+02 -.347E+02 0.205E+02 0.695E+02 0.107E+01 -.181E+00 -.528E+01 -.489E-04 0.109E-03 0.995E-04
0.198E+02 -.709E+02 0.166E+02 -.197E+02 0.759E+02 -.185E+02 0.343E-01 -.505E+01 0.189E+01 -.143E-04 0.129E-03 -.172E-04
-.954E+01 0.812E+02 0.113E+01 0.103E+02 -.867E+02 -.264E+01 -.716E+00 0.537E+01 0.155E+01 0.876E-04 -.188E-03 0.684E-04
-.565E+02 0.829E+01 -.466E+02 0.615E+02 -.621E+01 0.484E+02 -.492E+01 -.202E+01 -.181E+01 0.205E-03 -.755E-05 0.129E-03
0.408E+02 0.189E+02 -.680E+02 -.444E+02 -.188E+02 0.723E+02 0.351E+01 -.105E+00 -.430E+01 -.772E-05 -.725E-04 0.196E-03
-.249E+01 -.564E+02 0.503E+02 0.295E+01 0.614E+02 -.525E+02 -.445E+00 -.491E+01 0.223E+01 0.562E-04 0.918E-04 -.992E-04
-.451E+02 0.335E+02 0.480E+02 0.494E+02 -.365E+02 -.497E+02 -.428E+01 0.292E+01 0.163E+01 0.128E-03 -.472E-05 -.115E-03
0.514E+02 0.252E+02 0.505E+02 -.557E+02 -.276E+02 -.526E+02 0.437E+01 0.233E+01 0.216E+01 -.225E-04 0.169E-05 -.149E-03
-.565E+02 -.584E+02 -.206E+02 0.597E+02 0.640E+02 0.227E+02 -.265E+01 -.504E+01 -.196E+01 0.181E-03 0.883E-04 0.915E-05
-----------------------------------------------------------------------------------------------
-.209E+02 0.312E+01 0.610E+01 -.711E-14 0.284E-13 0.178E-13 0.209E+02 -.312E+01 -.611E+01 0.345E-02 0.165E-02 0.615E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.30305 7.10246 7.06063 0.315565 0.009964 -0.022134
8.73118 7.61189 7.76592 -0.474108 -0.252517 -0.338192
6.87421 5.57658 7.58079 0.211394 0.033393 -0.064474
10.11269 7.44062 7.43385 -0.414504 -0.357496 -0.096258
5.85369 8.17429 7.53855 -0.123726 0.001366 0.001427
7.39270 4.85898 8.68826 0.022635 -0.048380 0.016200
7.40466 7.01752 5.18490 0.086221 -0.001962 0.132223
10.55374 6.58089 7.97050 -0.140792 -0.001293 -0.048240
10.32668 7.32503 6.35093 -0.300796 -0.006825 0.155750
14.32181 8.06124 6.62624 -0.011453 -0.001343 0.001847
5.02290 7.62245 7.05720 -0.075078 0.210878 0.113713
5.64044 8.20669 8.61816 0.103179 -0.020889 -0.047734
5.85457 9.20254 7.14458 0.110183 -0.096102 0.004683
7.53327 3.81082 8.38721 0.003475 -0.081457 0.029727
8.35794 5.25922 9.03283 0.077279 0.056859 -0.001999
6.69132 4.88467 9.53950 -0.071316 0.017686 -0.025075
7.49582 8.01846 4.74237 0.021821 0.093773 0.008267
8.27214 6.42915 4.86374 0.105983 -0.093713 -0.074550
6.50863 6.54552 4.75483 -0.014142 -0.021807 0.098022
10.59480 8.33947 7.78084 0.568178 0.559864 0.156797
-----------------------------------------------------------------------------------
total drift: 0.012046 0.008107 -0.013723
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.1863014292 eV
energy without entropy= -101.1347755846 energy(sigma->0) = -101.16912615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 0.947 0.318 1.936
2 1.234 2.931 0.011 4.176
3 1.238 2.934 0.012 4.184
4 0.667 1.449 0.040 2.156
5 0.672 1.500 0.017 2.189
6 0.666 1.453 0.041 2.160
7 0.671 1.505 0.017 2.193
8 0.166 0.002 0.000 0.168
9 0.165 0.002 0.000 0.167
10 0.099 0.000 0.000 0.099
11 0.160 0.002 0.000 0.163
12 0.161 0.002 0.000 0.163
13 0.161 0.002 0.000 0.164
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.166 0.002 0.000 0.169
17 0.162 0.002 0.000 0.164
18 0.163 0.002 0.000 0.165
19 0.161 0.002 0.000 0.163
20 0.172 0.002 0.000 0.174
--------------------------------------------------
tot 7.89 12.74 0.46 21.09
total amount of memory used by VASP MPI-rank0 349498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 76.002
User time (sec): 70.032
System time (sec): 5.970
Elapsed time (sec): 79.212
Maximum memory used (kb): 1156524.
Average memory used (kb): N/A
Minor page faults: 170085
Major page faults: 0
Voluntary context switches: 7030