iterations/neb0_image09_iter90_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.30 00:40:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.472 0.213 0.495- 5 1.64 6 1.64
2 0.561 0.452 0.401- 6 1.64 8 1.64
3 0.328 0.354 0.676- 7 1.64 5 1.65
4 0.368 0.584 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.300 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.670- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.879 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472196760 0.213461700 0.494920280
0.560645830 0.452046290 0.400958800
0.328191390 0.354402460 0.676187050
0.368383670 0.584392740 0.538890770
0.335713820 0.216266480 0.586223590
0.603120640 0.299504850 0.444943670
0.296740200 0.515691830 0.669619430
0.507030590 0.599314570 0.450810440
0.339649880 0.101822380 0.680718900
0.218219980 0.209553100 0.494748120
0.659135200 0.232568340 0.325023790
0.701894050 0.305683830 0.556579850
0.150266900 0.538078090 0.656235620
0.351373230 0.575680080 0.794285800
0.323328530 0.879355300 0.414092900
0.476046170 0.678965390 0.329682840
0.611756050 0.663641360 0.535289360
0.306393290 0.852089170 0.481846750
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47219676 0.21346170 0.49492028
0.56064583 0.45204629 0.40095880
0.32819139 0.35440246 0.67618705
0.36838367 0.58439274 0.53889077
0.33571382 0.21626648 0.58622359
0.60312064 0.29950485 0.44494367
0.29674020 0.51569183 0.66961943
0.50703059 0.59931457 0.45081044
0.33964988 0.10182238 0.68071890
0.21821998 0.20955310 0.49474812
0.65913520 0.23256834 0.32502379
0.70189405 0.30568383 0.55657985
0.15026690 0.53807809 0.65623562
0.35137323 0.57568008 0.79428580
0.32332853 0.87935530 0.41409290
0.47604617 0.67896539 0.32968284
0.61175605 0.66364136 0.53528936
0.30639329 0.85208917 0.48184675
position of ions in cartesian coordinates (Angst):
4.72196760 2.13461700 4.94920280
5.60645830 4.52046290 4.00958800
3.28191390 3.54402460 6.76187050
3.68383670 5.84392740 5.38890770
3.35713820 2.16266480 5.86223590
6.03120640 2.99504850 4.44943670
2.96740200 5.15691830 6.69619430
5.07030590 5.99314570 4.50810440
3.39649880 1.01822380 6.80718900
2.18219980 2.09553100 4.94748120
6.59135200 2.32568340 3.25023790
7.01894050 3.05683830 5.56579850
1.50266900 5.38078090 6.56235620
3.51373230 5.75680080 7.94285800
3.23328530 8.79355300 4.14092900
4.76046170 6.78965390 3.29682840
6.11756050 6.63641360 5.35289360
3.06393290 8.52089170 4.81846750
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3744370E+03 (-0.1427998E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -2867.13606574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07219508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01786713
eigenvalues EBANDS = -266.68668476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.43700945 eV
energy without entropy = 374.41914232 energy(sigma->0) = 374.43105374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719500E+03 (-0.3596009E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -2867.13606574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07219508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00500757
eigenvalues EBANDS = -638.62385741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.48697724 eV
energy without entropy = 2.48196967 energy(sigma->0) = 2.48530805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9916699E+02 (-0.9882769E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -2867.13606574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07219508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446909
eigenvalues EBANDS = -737.80031340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68001723 eV
energy without entropy = -96.69448632 energy(sigma->0) = -96.68484026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4541235E+01 (-0.4531870E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -2867.13606574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07219508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01872778
eigenvalues EBANDS = -742.34580685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22125199 eV
energy without entropy = -101.23997977 energy(sigma->0) = -101.22749458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9003676E-01 (-0.8999767E-01)
number of electron 50.0000001 magnetization
augmentation part 2.6974785 magnetization
Broyden mixing:
rms(total) = 0.22659E+01 rms(broyden)= 0.22650E+01
rms(prec ) = 0.27692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -2867.13606574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07219508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01840249
eigenvalues EBANDS = -742.43551832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31128875 eV
energy without entropy = -101.32969124 energy(sigma->0) = -101.31742291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8644358E+01 (-0.3083880E+01)
number of electron 50.0000000 magnetization
augmentation part 2.1288629 magnetization
Broyden mixing:
rms(total) = 0.11887E+01 rms(broyden)= 0.11883E+01
rms(prec ) = 0.13211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
1.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -2968.96349724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89811070
PAW double counting = 3151.61334064 -3089.99965897
entropy T*S EENTRO = 0.01723926
eigenvalues EBANDS = -637.31249569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66693037 eV
energy without entropy = -92.68416963 energy(sigma->0) = -92.67267679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8659440E+00 (-0.1711016E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0431889 magnetization
Broyden mixing:
rms(total) = 0.47956E+00 rms(broyden)= 0.47949E+00
rms(prec ) = 0.58365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1129 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -2995.27022053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07063984
PAW double counting = 4860.46288987 -4798.97191293
entropy T*S EENTRO = 0.01541400
eigenvalues EBANDS = -612.18782760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80098640 eV
energy without entropy = -91.81640041 energy(sigma->0) = -91.80612440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770017E+00 (-0.5464367E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0622178 magnetization
Broyden mixing:
rms(total) = 0.16256E+00 rms(broyden)= 0.16255E+00
rms(prec ) = 0.22190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1935 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3010.94278634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37458008
PAW double counting = 5628.71758606 -5567.23717781
entropy T*S EENTRO = 0.01427472
eigenvalues EBANDS = -597.43049232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42398466 eV
energy without entropy = -91.43825938 energy(sigma->0) = -91.42874290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8208729E-01 (-0.1303820E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0642742 magnetization
Broyden mixing:
rms(total) = 0.42415E-01 rms(broyden)= 0.42393E-01
rms(prec ) = 0.85847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
2.4469 1.0960 1.0960 1.7006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3026.72544949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37640136
PAW double counting = 5928.00162404 -5866.57391064
entropy T*S EENTRO = 0.01425692
eigenvalues EBANDS = -582.51485050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34189738 eV
energy without entropy = -91.35615429 energy(sigma->0) = -91.34664968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8881171E-02 (-0.4569335E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0536813 magnetization
Broyden mixing:
rms(total) = 0.30267E-01 rms(broyden)= 0.30254E-01
rms(prec ) = 0.53295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
2.4842 2.4842 0.9521 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3036.75123565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76832924
PAW double counting = 5940.56350208 -5879.15060044
entropy T*S EENTRO = 0.01459178
eigenvalues EBANDS = -572.85763416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33301620 eV
energy without entropy = -91.34760798 energy(sigma->0) = -91.33788013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4499547E-02 (-0.1286332E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0609959 magnetization
Broyden mixing:
rms(total) = 0.14305E-01 rms(broyden)= 0.14297E-01
rms(prec ) = 0.29938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
2.8115 1.9566 1.9566 0.9511 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3037.90854353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67000168
PAW double counting = 5858.50105255 -5797.04062306
entropy T*S EENTRO = 0.01452122
eigenvalues EBANDS = -571.65395555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33751575 eV
energy without entropy = -91.35203697 energy(sigma->0) = -91.34235616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2987053E-02 (-0.2991052E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0614624 magnetization
Broyden mixing:
rms(total) = 0.11510E-01 rms(broyden)= 0.11509E-01
rms(prec ) = 0.19630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7892
3.6542 2.5692 2.0002 0.9798 1.0224 1.1493 1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3040.96358419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77026398
PAW double counting = 5875.90718720 -5814.44371110
entropy T*S EENTRO = 0.01447506
eigenvalues EBANDS = -568.70516469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34050280 eV
energy without entropy = -91.35497786 energy(sigma->0) = -91.34532782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3809758E-02 (-0.1620265E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0587324 magnetization
Broyden mixing:
rms(total) = 0.44278E-02 rms(broyden)= 0.44240E-02
rms(prec ) = 0.88126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
4.3946 2.5419 2.1710 1.4497 0.9537 1.0394 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3042.60338003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78755359
PAW double counting = 5877.71444826 -5816.25265140
entropy T*S EENTRO = 0.01452212
eigenvalues EBANDS = -567.08483604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34431256 eV
energy without entropy = -91.35883468 energy(sigma->0) = -91.34915327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3325108E-02 (-0.5781332E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0585017 magnetization
Broyden mixing:
rms(total) = 0.33457E-02 rms(broyden)= 0.33437E-02
rms(prec ) = 0.54777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
5.4886 2.6559 2.3684 1.5488 0.9183 1.0853 1.0853 1.0800 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3043.19230431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79369336
PAW double counting = 5883.88753942 -5822.42637677
entropy T*S EENTRO = 0.01455438
eigenvalues EBANDS = -566.50477469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34763767 eV
energy without entropy = -91.36219205 energy(sigma->0) = -91.35248913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1504153E-02 (-0.1516285E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0579586 magnetization
Broyden mixing:
rms(total) = 0.35543E-02 rms(broyden)= 0.35539E-02
rms(prec ) = 0.48890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9849
6.1443 2.7472 2.3451 1.9743 1.2292 1.2292 0.9597 0.9597 1.1299 1.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3043.42448163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79944631
PAW double counting = 5885.47548142 -5824.01624598
entropy T*S EENTRO = 0.01453572
eigenvalues EBANDS = -566.27790861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34914182 eV
energy without entropy = -91.36367754 energy(sigma->0) = -91.35398706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1316864E-02 (-0.3660595E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0592496 magnetization
Broyden mixing:
rms(total) = 0.20907E-02 rms(broyden)= 0.20881E-02
rms(prec ) = 0.28468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0022
6.8732 3.1974 2.5279 1.9858 1.1510 1.1510 1.1458 0.9610 0.9610 1.0353
1.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3043.23567084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78315393
PAW double counting = 5876.97777568 -5815.51534253
entropy T*S EENTRO = 0.01450160
eigenvalues EBANDS = -566.45490747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35045869 eV
energy without entropy = -91.36496029 energy(sigma->0) = -91.35529256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2515640E-03 (-0.5014648E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0591665 magnetization
Broyden mixing:
rms(total) = 0.12797E-02 rms(broyden)= 0.12794E-02
rms(prec ) = 0.16908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.0455 3.3059 2.5324 2.1634 1.4207 1.0983 1.0983 1.1278 1.1278 0.9230
0.9230 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3043.25900616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78440435
PAW double counting = 5879.02259121 -5817.56099822
entropy T*S EENTRO = 0.01452175
eigenvalues EBANDS = -566.43225413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35071025 eV
energy without entropy = -91.36523200 energy(sigma->0) = -91.35555084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.2475663E-03 (-0.4940795E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0591435 magnetization
Broyden mixing:
rms(total) = 0.11517E-02 rms(broyden)= 0.11511E-02
rms(prec ) = 0.14524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0152
7.3144 4.0264 2.5299 2.4458 1.8263 1.1396 1.1396 1.0548 1.0548 0.9144
0.9144 0.9186 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3043.21643946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78234081
PAW double counting = 5878.73012927 -5817.26826070
entropy T*S EENTRO = 0.01452957
eigenvalues EBANDS = -566.47328825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35095782 eV
energy without entropy = -91.36548739 energy(sigma->0) = -91.35580101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9966303E-04 (-0.1056038E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0589699 magnetization
Broyden mixing:
rms(total) = 0.57282E-03 rms(broyden)= 0.57269E-03
rms(prec ) = 0.74232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0142
7.5962 4.2990 2.7082 2.4136 1.9084 1.0117 1.0117 1.1597 1.1597 1.0486
1.0486 0.9388 0.9474 0.9474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3043.22555433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78338636
PAW double counting = 5879.57381318 -5818.11237942
entropy T*S EENTRO = 0.01452636
eigenvalues EBANDS = -566.46488058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35105748 eV
energy without entropy = -91.36558384 energy(sigma->0) = -91.35589960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3617121E-04 (-0.1250590E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0588224 magnetization
Broyden mixing:
rms(total) = 0.22199E-03 rms(broyden)= 0.22102E-03
rms(prec ) = 0.31344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0487
7.7638 4.6306 2.7396 2.7396 1.8793 1.8793 0.9876 0.9876 1.1327 1.1327
1.0665 1.0665 0.9133 0.9133 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3043.23601627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78416938
PAW double counting = 5879.80629569 -5818.34498249
entropy T*S EENTRO = 0.01452012
eigenvalues EBANDS = -566.45511103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35109365 eV
energy without entropy = -91.36561377 energy(sigma->0) = -91.35593369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2476141E-04 (-0.4407365E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0588517 magnetization
Broyden mixing:
rms(total) = 0.26063E-03 rms(broyden)= 0.26058E-03
rms(prec ) = 0.32470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0219
7.8993 4.8867 2.7801 2.7801 2.0591 1.9307 0.9867 0.9867 1.1633 1.1633
1.0698 1.0698 0.9098 0.9098 0.8775 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3043.22487882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78350788
PAW double counting = 5879.77503225 -5818.31358104
entropy T*S EENTRO = 0.01452008
eigenvalues EBANDS = -566.46574973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35111841 eV
energy without entropy = -91.36563850 energy(sigma->0) = -91.35595844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2724139E-05 (-0.6573051E-07)
number of electron 50.0000000 magnetization
augmentation part 2.0588517 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.44487975
-Hartree energ DENC = -3043.22951474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78380704
PAW double counting = 5879.88813096 -5818.42671278
entropy T*S EENTRO = 0.01452114
eigenvalues EBANDS = -566.46138369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35112114 eV
energy without entropy = -91.36564227 energy(sigma->0) = -91.35596152
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6879 2 -79.7182 3 -79.7221 4 -79.7325 5 -93.1493
6 -93.1358 7 -93.1465 8 -93.1631 9 -39.6927 10 -39.6653
11 -39.6880 12 -39.6373 13 -39.6879 14 -39.6795 15 -40.4003
16 -39.7099 17 -39.6767 18 -40.4095
E-fermi : -5.7281 XC(G=0): -2.5959 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3158 2.00000
2 -23.7923 2.00000
3 -23.7888 2.00000
4 -23.2434 2.00000
5 -14.2700 2.00000
6 -13.0540 2.00000
7 -13.0222 2.00000
8 -11.0441 2.00000
9 -10.2973 2.00000
10 -9.6736 2.00000
11 -9.4233 2.00000
12 -9.1969 2.00000
13 -9.1426 2.00000
14 -8.9809 2.00000
15 -8.7907 2.00000
16 -8.4832 2.00000
17 -8.1175 2.00000
18 -7.7015 2.00000
19 -7.6136 2.00000
20 -7.1532 2.00000
21 -6.9627 2.00000
22 -6.8407 2.00000
23 -6.2433 2.00164
24 -6.1743 2.00707
25 -5.8906 1.98629
26 0.1888 0.00000
27 0.4045 0.00000
28 0.4928 0.00000
29 0.5938 0.00000
30 0.7579 0.00000
31 1.2984 0.00000
32 1.4117 0.00000
33 1.5034 0.00000
34 1.5275 0.00000
35 1.7721 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3162 2.00000
2 -23.7927 2.00000
3 -23.7893 2.00000
4 -23.2439 2.00000
5 -14.2702 2.00000
6 -13.0545 2.00000
7 -13.0225 2.00000
8 -11.0447 2.00000
9 -10.2957 2.00000
10 -9.6757 2.00000
11 -9.4231 2.00000
12 -9.1979 2.00000
13 -9.1435 2.00000
14 -8.9813 2.00000
15 -8.7907 2.00000
16 -8.4837 2.00000
17 -8.1180 2.00000
18 -7.7022 2.00000
19 -7.6147 2.00000
20 -7.1545 2.00000
21 -6.9637 2.00000
22 -6.8417 2.00000
23 -6.2405 2.00175
24 -6.1737 2.00714
25 -5.8980 2.00343
26 0.3179 0.00000
27 0.3409 0.00000
28 0.5952 0.00000
29 0.6728 0.00000
30 0.7265 0.00000
31 0.9367 0.00000
32 1.4299 0.00000
33 1.4598 0.00000
34 1.6744 0.00000
35 1.7235 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3162 2.00000
2 -23.7929 2.00000
3 -23.7892 2.00000
4 -23.2439 2.00000
5 -14.2696 2.00000
6 -13.0562 2.00000
7 -13.0226 2.00000
8 -11.0431 2.00000
9 -10.2738 2.00000
10 -9.6487 2.00000
11 -9.5017 2.00000
12 -9.2835 2.00000
13 -9.1393 2.00000
14 -8.9117 2.00000
15 -8.7147 2.00000
16 -8.4837 2.00000
17 -8.1477 2.00000
18 -7.6997 2.00000
19 -7.6141 2.00000
20 -7.1549 2.00000
21 -6.9632 2.00000
22 -6.8539 2.00000
23 -6.2434 2.00163
24 -6.1774 2.00666
25 -5.8869 1.97701
26 0.2687 0.00000
27 0.4779 0.00000
28 0.5150 0.00000
29 0.6509 0.00000
30 0.9346 0.00000
31 1.1051 0.00000
32 1.2729 0.00000
33 1.3525 0.00000
34 1.5754 0.00000
35 1.6919 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3162 2.00000
2 -23.7928 2.00000
3 -23.7893 2.00000
4 -23.2439 2.00000
5 -14.2702 2.00000
6 -13.0543 2.00000
7 -13.0224 2.00000
8 -11.0446 2.00000
9 -10.2974 2.00000
10 -9.6740 2.00000
11 -9.4237 2.00000
12 -9.1973 2.00000
13 -9.1435 2.00000
14 -8.9816 2.00000
15 -8.7909 2.00000
16 -8.4828 2.00000
17 -8.1185 2.00000
18 -7.7021 2.00000
19 -7.6145 2.00000
20 -7.1546 2.00000
21 -6.9622 2.00000
22 -6.8415 2.00000
23 -6.2438 2.00162
24 -6.1760 2.00685
25 -5.8924 1.99076
26 0.3121 0.00000
27 0.4273 0.00000
28 0.4865 0.00000
29 0.6530 0.00000
30 0.7502 0.00000
31 0.8627 0.00000
32 1.2972 0.00000
33 1.6437 0.00000
34 1.6590 0.00000
35 1.7477 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3161 2.00000
2 -23.7928 2.00000
3 -23.7893 2.00000
4 -23.2439 2.00000
5 -14.2696 2.00000
6 -13.0564 2.00000
7 -13.0225 2.00000
8 -11.0431 2.00000
9 -10.2719 2.00000
10 -9.6503 2.00000
11 -9.5012 2.00000
12 -9.2836 2.00000
13 -9.1399 2.00000
14 -8.9117 2.00000
15 -8.7143 2.00000
16 -8.4837 2.00000
17 -8.1476 2.00000
18 -7.6997 2.00000
19 -7.6141 2.00000
20 -7.1549 2.00000
21 -6.9634 2.00000
22 -6.8540 2.00000
23 -6.2405 2.00175
24 -6.1757 2.00688
25 -5.8937 1.99381
26 0.3386 0.00000
27 0.5369 0.00000
28 0.5946 0.00000
29 0.6601 0.00000
30 0.9173 0.00000
31 1.0515 0.00000
32 1.2238 0.00000
33 1.3794 0.00000
34 1.4709 0.00000
35 1.5086 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3162 2.00000
2 -23.7928 2.00000
3 -23.7893 2.00000
4 -23.2439 2.00000
5 -14.2696 2.00000
6 -13.0563 2.00000
7 -13.0225 2.00000
8 -11.0432 2.00000
9 -10.2736 2.00000
10 -9.6487 2.00000
11 -9.5016 2.00000
12 -9.2834 2.00000
13 -9.1399 2.00000
14 -8.9119 2.00000
15 -8.7146 2.00000
16 -8.4827 2.00000
17 -8.1482 2.00000
18 -7.6998 2.00000
19 -7.6141 2.00000
20 -7.1550 2.00000
21 -6.9621 2.00000
22 -6.8535 2.00000
23 -6.2433 2.00164
24 -6.1782 2.00656
25 -5.8879 1.97963
26 0.3779 0.00000
27 0.4242 0.00000
28 0.5745 0.00000
29 0.6926 0.00000
30 0.9137 0.00000
31 1.0268 0.00000
32 1.2151 0.00000
33 1.3453 0.00000
34 1.5053 0.00000
35 1.6976 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3162 2.00000
2 -23.7928 2.00000
3 -23.7892 2.00000
4 -23.2440 2.00000
5 -14.2702 2.00000
6 -13.0545 2.00000
7 -13.0225 2.00000
8 -11.0447 2.00000
9 -10.2954 2.00000
10 -9.6755 2.00000
11 -9.4231 2.00000
12 -9.1978 2.00000
13 -9.1440 2.00000
14 -8.9816 2.00000
15 -8.7906 2.00000
16 -8.4827 2.00000
17 -8.1185 2.00000
18 -7.7022 2.00000
19 -7.6147 2.00000
20 -7.1549 2.00000
21 -6.9626 2.00000
22 -6.8414 2.00000
23 -6.2402 2.00176
24 -6.1746 2.00703
25 -5.8992 2.00592
26 0.3171 0.00000
27 0.3886 0.00000
28 0.5450 0.00000
29 0.6981 0.00000
30 0.8610 0.00000
31 1.0435 0.00000
32 1.2000 0.00000
33 1.4256 0.00000
34 1.5766 0.00000
35 1.7941 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3157 2.00000
2 -23.7924 2.00000
3 -23.7889 2.00000
4 -23.2435 2.00000
5 -14.2695 2.00000
6 -13.0562 2.00000
7 -13.0223 2.00000
8 -11.0426 2.00000
9 -10.2714 2.00000
10 -9.6500 2.00000
11 -9.5007 2.00000
12 -9.2831 2.00000
13 -9.1402 2.00000
14 -8.9114 2.00000
15 -8.7140 2.00000
16 -8.4824 2.00000
17 -8.1479 2.00000
18 -7.6991 2.00000
19 -7.6137 2.00000
20 -7.1546 2.00000
21 -6.9621 2.00000
22 -6.8528 2.00000
23 -6.2397 2.00178
24 -6.1763 2.00681
25 -5.8941 1.99459
26 0.3757 0.00000
27 0.5175 0.00000
28 0.5625 0.00000
29 0.6782 0.00000
30 1.0008 0.00000
31 1.1679 0.00000
32 1.2141 0.00000
33 1.3557 0.00000
34 1.5205 0.00000
35 1.6215 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
13.680 -16.761 -0.042 -0.020 0.003 0.053 0.025 -0.004
-16.761 20.567 0.054 0.026 -0.004 -0.068 -0.032 0.005
-0.042 0.054 -10.248 0.013 -0.037 12.660 -0.017 0.049
-0.020 0.026 0.013 -10.255 0.066 -0.017 12.668 -0.088
0.003 -0.004 -0.037 0.066 -10.342 0.049 -0.088 12.785
0.053 -0.068 12.660 -0.017 0.049 -15.557 0.023 -0.066
0.025 -0.032 -0.017 12.668 -0.088 0.023 -15.568 0.118
-0.004 0.005 0.049 -0.088 12.785 -0.066 0.118 -15.725
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.147 0.069 -0.011 0.060 0.028 -0.004
0.574 0.140 0.137 0.065 -0.010 0.027 0.013 -0.002
0.147 0.137 2.264 -0.029 0.072 0.279 -0.018 0.050
0.069 0.065 -0.029 2.300 -0.125 -0.018 0.292 -0.089
-0.011 -0.010 0.072 -0.125 2.457 0.050 -0.089 0.408
0.060 0.027 0.279 -0.018 0.050 0.039 -0.005 0.014
0.028 0.013 -0.018 0.292 -0.089 -0.005 0.043 -0.025
-0.004 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 78.69946 1250.06480 -253.32150 -75.95431 -64.46719 -727.22509
Hartree 788.22112 1699.62652 555.38084 -56.52700 -41.81613 -470.89210
E(xc) -204.58852 -204.00129 -204.66793 -0.04555 -0.09533 -0.63861
Local -1447.71574 -3509.87704 -886.98581 131.69305 102.40657 1173.38670
n-local 15.19699 14.43407 14.93015 -0.06723 0.06999 0.75061
augment 7.61870 6.96182 7.87202 0.04438 0.08761 0.78696
Kinetic 751.89668 732.56253 756.10794 0.73867 3.72168 23.71235
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1382448 -2.6955193 -3.1512416 -0.1179937 -0.0928108 -0.1191767
in kB -5.0280247 -4.3186999 -5.0488478 -0.1890469 -0.1486994 -0.1909421
external PRESSURE = -4.7985242 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.359E+02 0.188E+03 0.581E+02 0.371E+02 -.205E+03 -.664E+02 -.118E+01 0.172E+02 0.820E+01 0.118E-04 0.434E-03 0.384E-03
-.118E+03 -.410E+02 0.168E+03 0.120E+03 0.421E+02 -.186E+03 -.212E+01 -.102E+01 0.188E+02 0.191E-03 0.232E-03 -.472E-03
0.717E+02 0.545E+02 -.190E+03 -.670E+02 -.594E+02 0.209E+03 -.474E+01 0.484E+01 -.189E+02 -.256E-04 -.886E-05 0.609E-03
0.951E+02 -.156E+03 0.210E+02 -.108E+03 0.167E+03 -.299E+02 0.130E+02 -.105E+02 0.875E+01 0.889E-04 0.124E-03 0.756E-04
0.114E+03 0.140E+03 -.251E+02 -.116E+03 -.142E+03 0.251E+02 0.244E+01 0.239E+01 0.742E-01 -.803E-03 0.549E-03 0.100E-02
-.168E+03 0.769E+02 0.405E+02 0.171E+03 -.780E+02 -.404E+02 -.341E+01 0.104E+01 -.688E-01 0.582E-03 0.106E-02 -.432E-03
0.111E+03 -.887E+02 -.130E+03 -.113E+03 0.903E+02 0.132E+03 0.167E+01 -.164E+01 -.211E+01 0.150E-03 -.620E-03 0.174E-03
-.797E+02 -.152E+03 0.579E+02 0.816E+02 0.155E+03 -.585E+02 -.195E+01 -.301E+01 0.676E+00 0.184E-03 -.464E-03 -.202E-03
0.829E+01 0.403E+02 -.325E+02 -.820E+01 -.427E+02 0.345E+02 -.905E-01 0.247E+01 -.205E+01 -.641E-04 -.163E-04 0.730E-04
0.458E+02 0.167E+02 0.251E+02 -.482E+02 -.168E+02 -.270E+02 0.248E+01 0.154E+00 0.194E+01 -.696E-04 0.153E-04 0.504E-04
-.300E+02 0.253E+02 0.394E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.261E+01 0.588E-04 0.277E-04 -.775E-04
-.458E+02 0.737E+01 -.282E+02 0.479E+02 -.723E+01 0.306E+02 -.208E+01 -.117E+00 -.235E+01 0.616E-04 0.608E-04 0.310E-04
0.514E+02 -.145E+02 -.864E+01 -.546E+02 0.149E+02 0.835E+01 0.313E+01 -.481E+00 0.289E+00 -.174E-04 -.327E-04 0.569E-04
-.513E+01 -.248E+02 -.485E+02 0.630E+01 0.261E+02 0.511E+02 -.117E+01 -.128E+01 -.267E+01 0.643E-05 -.965E-05 0.429E-04
0.512E+01 -.128E+02 0.286E+02 -.399E+01 0.147E+02 -.332E+02 -.114E+01 -.183E+01 0.459E+01 0.254E-04 -.108E-04 0.347E-04
0.846E+00 -.321E+02 0.428E+02 -.152E+01 0.339E+02 -.454E+02 0.682E+00 -.174E+01 0.265E+01 0.344E-04 0.514E-05 -.343E-04
-.399E+02 -.318E+02 -.192E+02 0.421E+02 0.332E+02 0.210E+02 -.221E+01 -.136E+01 -.178E+01 -.100E-04 -.129E-04 -.869E-05
0.163E+02 -.364E+01 -.127E+02 -.175E+02 0.179E+01 0.173E+02 0.116E+01 0.187E+01 -.457E+01 0.375E-04 0.167E-04 0.669E-06
-----------------------------------------------------------------------------------------------
-.333E+01 -.847E+01 -.141E+02 -.604E-13 0.555E-14 0.178E-13 0.332E+01 0.844E+01 0.141E+02 0.442E-03 0.135E-02 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72197 2.13462 4.94920 0.035179 0.031830 -0.028100
5.60646 4.52046 4.00959 -0.015111 0.032212 0.025616
3.28191 3.54402 6.76187 0.001980 -0.094851 -0.058279
3.68384 5.84393 5.38891 0.147753 0.018081 -0.119591
3.35714 2.16266 5.86224 -0.020277 0.040066 0.042894
6.03121 2.99505 4.44944 -0.002670 -0.052311 0.010455
2.96740 5.15692 6.69619 -0.047897 0.003814 0.074547
5.07031 5.99315 4.50810 -0.059447 -0.043146 0.050877
3.39650 1.01822 6.80719 -0.001433 0.000122 -0.000325
2.18220 2.09553 4.94748 0.007727 -0.002037 0.017575
6.59135 2.32568 3.25024 -0.010815 -0.023285 -0.001267
7.01894 3.05684 5.56580 -0.002839 0.020991 -0.014248
1.50267 5.38078 6.56236 0.010748 0.000914 -0.000694
3.51373 5.75680 7.94286 -0.006057 0.001542 0.002034
3.23329 8.79355 4.14093 -0.002259 0.069438 -0.035426
4.76046 6.78965 3.29683 0.005482 -0.018115 0.000356
6.11756 6.63641 5.35289 -0.008856 -0.001886 -0.002243
3.06393 8.52089 4.81847 -0.031209 0.016621 0.035820
-----------------------------------------------------------------------------------
total drift: -0.011605 -0.030765 -0.007055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3511211376 eV
energy without entropy= -91.3656422743 energy(sigma->0) = -91.35596152
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.969 0.005 4.212
4 1.236 2.973 0.005 4.214
5 0.673 0.954 0.303 1.930
6 0.672 0.956 0.306 1.933
7 0.673 0.958 0.307 1.938
8 0.672 0.954 0.303 1.929
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.176
User time (sec): 156.408
System time (sec): 0.768
Elapsed time (sec): 157.333
Maximum memory used (kb): 891016.
Average memory used (kb): N/A
Minor page faults: 155107
Major page faults: 0
Voluntary context switches: 2932