./iterations/neb0_image07_iter141_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 03:03:39
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 0.470 0.233 0.493- 5 1.64 6 1.65
2 0.589 0.468 0.416- 6 1.65 8 1.65
3 0.316 0.352 0.679- 7 1.65 5 1.65
4 0.360 0.563 0.520- 8 1.63 7 1.64
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.610 0.308 0.449- 11 1.49 12 1.49 1 1.65 2 1.65
7 0.295 0.514 0.662- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.500 0.603 0.446- 17 1.49 16 1.49 4 1.63 2 1.65
9 0.334 0.099 0.660- 5 1.48
10 0.216 0.218 0.482- 5 1.49
11 0.660 0.236 0.329- 6 1.49
12 0.708 0.298 0.562- 6 1.49
13 0.150 0.545 0.658- 7 1.48
14 0.366 0.583 0.773- 7 1.49
15 0.349 0.860 0.464- 18 0.75
16 0.455 0.671 0.322- 8 1.49
17 0.583 0.693 0.531- 8 1.49
18 0.317 0.806 0.506- 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)
0.470266740 0.233426570 0.492887790
0.589299520 0.467911340 0.415694480
0.315990690 0.351726850 0.679151050
0.359983100 0.563035050 0.520070460
0.330486920 0.222136470 0.578152060
0.610319700 0.308021070 0.449370040
0.295270370 0.514053000 0.662358380
0.500176310 0.603397210 0.446341280
0.333707380 0.098615490 0.659931570
0.216133750 0.218182770 0.482201590
0.659976620 0.235755220 0.329067810
0.707861980 0.298358620 0.561714630
0.150425270 0.545206090 0.658454270
0.366249550 0.582762100 0.773436320
0.348546460 0.859719460 0.463553180
0.454638420 0.670868160 0.321621050
0.583276810 0.693179100 0.530644590
0.317476440 0.806163290 0.506407360
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)
0.47026674 0.23342657 0.49288779
0.58929952 0.46791134 0.41569448
0.31599069 0.35172685 0.67915105
0.35998310 0.56303505 0.52007046
0.33048692 0.22213647 0.57815206
0.61031970 0.30802107 0.44937004
0.29527037 0.51405300 0.66235838
0.50017631 0.60339721 0.44634128
0.33370738 0.09861549 0.65993157
0.21613375 0.21818277 0.48220159
0.65997662 0.23575522 0.32906781
0.70786198 0.29835862 0.56171463
0.15042527 0.54520609 0.65845427
0.36624955 0.58276210 0.77343632
0.34854646 0.85971946 0.46355318
0.45463842 0.67086816 0.32162105
0.58327681 0.69317910 0.53064459
0.31747644 0.80616329 0.50640736
position of ions in cartesian coordinates (Angst):
4.70266740 2.33426570 4.92887790
5.89299520 4.67911340 4.15694480
3.15990690 3.51726850 6.79151050
3.59983100 5.63035050 5.20070460
3.30486920 2.22136470 5.78152060
6.10319700 3.08021070 4.49370040
2.95270370 5.14053000 6.62358380
5.00176310 6.03397210 4.46341280
3.33707380 0.98615490 6.59931570
2.16133750 2.18182770 4.82201590
6.59976620 2.35755220 3.29067810
7.07861980 2.98358620 5.61714630
1.50425270 5.45206090 6.58454270
3.66249550 5.82762100 7.73436320
3.48546460 8.59719460 4.63553180
4.54638420 6.70868160 3.21621050
5.83276810 6.93179100 5.30644590
3.17476440 8.06163290 5.06407360
--------------------------------------------------------------------------------------------------------
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 4067 (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 : 632
total energy-change (2. order) : 0.3727847E+03 (-0.1431641E+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 = 1109.11307042
-Hartree energ DENC = -2899.86310025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24044793
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01275942
eigenvalues EBANDS = -269.41779927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.78467740 eV
energy without entropy = 372.79743682 energy(sigma->0) = 372.78893054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3689065E+03 (-0.3565122E+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 = 1109.11307042
-Hartree energ DENC = -2899.86310025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24044793
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00933206
eigenvalues EBANDS = -638.34642912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.87813903 eV
energy without entropy = 3.86880697 energy(sigma->0) = 3.87502834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1004898E+03 (-0.1001544E+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 = 1109.11307042
-Hartree energ DENC = -2899.86310025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24044793
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01508121
eigenvalues EBANDS = -738.84193862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.61162132 eV
energy without entropy = -96.62670253 energy(sigma->0) = -96.61664839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4442650E+01 (-0.4429894E+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 = 1109.11307042
-Hartree energ DENC = -2899.86310025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24044793
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01771926
eigenvalues EBANDS = -743.28722696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05427161 eV
energy without entropy = -101.07199087 energy(sigma->0) = -101.06017803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8765185E-01 (-0.8761500E-01)
number of electron 50.0000054 magnetization
augmentation part 2.6963672 magnetization
Broyden mixing:
rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01
rms(prec ) = 0.27700E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -2899.86310025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24044793
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01740693
eigenvalues EBANDS = -743.37456648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14192346 eV
energy without entropy = -101.15933039 energy(sigma->0) = -101.14772577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8598806E+01 (-0.3070503E+01)
number of electron 50.0000046 magnetization
augmentation part 2.1295682 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.13208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
1.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3001.37578237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.03072485
PAW double counting = 3158.61891400 -3097.00399963
entropy T*S EENTRO = 0.01733555
eigenvalues EBANDS = -638.57853145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54311744 eV
energy without entropy = -92.56045300 energy(sigma->0) = -92.54889596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8566125E+00 (-0.1671112E+00)
number of electron 50.0000046 magnetization
augmentation part 2.0434449 magnetization
Broyden mixing:
rms(total) = 0.47962E+00 rms(broyden)= 0.47956E+00
rms(prec ) = 0.58348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1109 1.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3027.83742646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19192932
PAW double counting = 4880.11986591 -4818.63233057
entropy T*S EENTRO = 0.01567323
eigenvalues EBANDS = -613.29243796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68650492 eV
energy without entropy = -91.70217815 energy(sigma->0) = -91.69172933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3739432E+00 (-0.5404613E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0623744 magnetization
Broyden mixing:
rms(total) = 0.16319E+00 rms(broyden)= 0.16317E+00
rms(prec ) = 0.22212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1941 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3043.53851631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48580452
PAW double counting = 5650.28164290 -5588.80617586
entropy T*S EENTRO = 0.01413513
eigenvalues EBANDS = -598.49767372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31256173 eV
energy without entropy = -91.32669686 energy(sigma->0) = -91.31727344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8175577E-01 (-0.1278977E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0643104 magnetization
Broyden mixing:
rms(total) = 0.42321E-01 rms(broyden)= 0.42302E-01
rms(prec ) = 0.85328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
2.4442 1.0955 1.0955 1.6893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3059.30654690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47975649
PAW double counting = 5950.64632920 -5889.22491808
entropy T*S EENTRO = 0.01376958
eigenvalues EBANDS = -583.58741786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23080597 eV
energy without entropy = -91.24457555 energy(sigma->0) = -91.23539583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8966070E-02 (-0.4313984E-02)
number of electron 50.0000047 magnetization
augmentation part 2.0541565 magnetization
Broyden mixing:
rms(total) = 0.29663E-01 rms(broyden)= 0.29651E-01
rms(prec ) = 0.52692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6629
2.5136 2.5136 0.9566 1.1653 1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3069.21526207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86681404
PAW double counting = 5964.50055846 -5903.09274656
entropy T*S EENTRO = 0.01380379
eigenvalues EBANDS = -574.04322916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22183990 eV
energy without entropy = -91.23564368 energy(sigma->0) = -91.22644116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4801166E-02 (-0.1342747E-02)
number of electron 50.0000047 magnetization
augmentation part 2.0616906 magnetization
Broyden mixing:
rms(total) = 0.15799E-01 rms(broyden)= 0.15791E-01
rms(prec ) = 0.30304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6455
2.7553 1.9370 1.9370 0.9443 1.1498 1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3070.62957477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77160504
PAW double counting = 5876.92544488 -5815.46942710
entropy T*S EENTRO = 0.01385847
eigenvalues EBANDS = -572.58676919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22664106 eV
energy without entropy = -91.24049953 energy(sigma->0) = -91.23126055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2650724E-02 (-0.2514065E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0616622 magnetization
Broyden mixing:
rms(total) = 0.11386E-01 rms(broyden)= 0.11385E-01
rms(prec ) = 0.19985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7766
3.5654 2.5620 1.9998 0.9610 1.0420 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3073.34758687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86726441
PAW double counting = 5899.55604282 -5838.09924751
entropy T*S EENTRO = 0.01379704
eigenvalues EBANDS = -569.96778329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22929179 eV
energy without entropy = -91.24308882 energy(sigma->0) = -91.23389080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3789439E-02 (-0.1986710E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0587056 magnetization
Broyden mixing:
rms(total) = 0.45450E-02 rms(broyden)= 0.45399E-02
rms(prec ) = 0.90388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7968
4.0866 2.4339 2.3270 0.9480 1.1526 1.1526 1.1367 1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3075.25164841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89646824
PAW double counting = 5903.46504952 -5842.00954306
entropy T*S EENTRO = 0.01377120
eigenvalues EBANDS = -568.09540033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23308123 eV
energy without entropy = -91.24685243 energy(sigma->0) = -91.23767163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2662712E-02 (-0.3972823E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0588868 magnetization
Broyden mixing:
rms(total) = 0.28211E-02 rms(broyden)= 0.28202E-02
rms(prec ) = 0.55414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9695
5.6225 2.6874 2.4641 1.5182 0.9221 1.1270 1.1270 1.1286 1.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3075.75728627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90186729
PAW double counting = 5906.73659319 -5845.28075719
entropy T*S EENTRO = 0.01383448
eigenvalues EBANDS = -567.59821705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23574394 eV
energy without entropy = -91.24957842 energy(sigma->0) = -91.24035543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2419834E-02 (-0.2581527E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0584197 magnetization
Broyden mixing:
rms(total) = 0.29719E-02 rms(broyden)= 0.29713E-02
rms(prec ) = 0.42077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9586
6.1209 2.7553 2.1578 2.1578 0.9426 0.9426 1.1216 1.1216 1.1330 1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3076.04847912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90415411
PAW double counting = 5908.00312492 -5846.54987835
entropy T*S EENTRO = 0.01385834
eigenvalues EBANDS = -567.30916528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23816377 eV
energy without entropy = -91.25202211 energy(sigma->0) = -91.24278322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9604766E-03 (-0.1766467E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0594387 magnetization
Broyden mixing:
rms(total) = 0.11569E-02 rms(broyden)= 0.11551E-02
rms(prec ) = 0.19514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0690
6.9446 3.3736 2.5917 1.9726 1.4637 1.1281 1.1281 0.9339 0.9339 1.1442
1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3075.85868885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88849289
PAW double counting = 5901.24338513 -5839.78732867
entropy T*S EENTRO = 0.01383229
eigenvalues EBANDS = -567.48703864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23912425 eV
energy without entropy = -91.25295654 energy(sigma->0) = -91.24373501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.5569059E-03 (-0.4739584E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0594083 magnetization
Broyden mixing:
rms(total) = 0.10633E-02 rms(broyden)= 0.10632E-02
rms(prec ) = 0.13845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0861
7.3113 3.7466 2.6160 2.2517 1.8015 1.1184 1.1184 1.1133 1.1133 0.9250
0.9585 0.9585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3075.88134332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88990279
PAW double counting = 5903.20197888 -5841.74640605
entropy T*S EENTRO = 0.01383640
eigenvalues EBANDS = -567.46587146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23968115 eV
energy without entropy = -91.25351756 energy(sigma->0) = -91.24429329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1841862E-03 (-0.1690669E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0592852 magnetization
Broyden mixing:
rms(total) = 0.49673E-03 rms(broyden)= 0.49665E-03
rms(prec ) = 0.64478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1628
7.6876 4.4285 2.6532 2.6532 1.7612 1.5101 1.1271 1.1271 1.1552 1.1552
0.9522 0.9522 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3075.85987329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88915401
PAW double counting = 5903.33076686 -5841.87523082
entropy T*S EENTRO = 0.01384414
eigenvalues EBANDS = -567.48674785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23986534 eV
energy without entropy = -91.25370948 energy(sigma->0) = -91.24448005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.7496698E-04 (-0.1339216E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0590906 magnetization
Broyden mixing:
rms(total) = 0.27820E-03 rms(broyden)= 0.27792E-03
rms(prec ) = 0.36135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1426
7.7926 4.6523 2.7399 2.4611 1.9285 1.9285 1.1423 1.1423 1.1520 1.1520
0.9481 0.9481 1.0046 1.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3075.87078101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89010198
PAW double counting = 5904.21152229 -5842.75634917
entropy T*S EENTRO = 0.01384511
eigenvalues EBANDS = -567.47650112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23994031 eV
energy without entropy = -91.25378542 energy(sigma->0) = -91.24455534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1694319E-04 (-0.2216099E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0590876 magnetization
Broyden mixing:
rms(total) = 0.16533E-03 rms(broyden)= 0.16528E-03
rms(prec ) = 0.20558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1603
7.9162 4.9393 2.8051 2.8051 2.3304 1.8297 1.1294 1.1294 1.1778 1.1778
1.2389 1.1585 0.9392 0.9392 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3075.87171646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89013683
PAW double counting = 5904.24023208 -5842.78506854
entropy T*S EENTRO = 0.01383970
eigenvalues EBANDS = -567.47560246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23995725 eV
energy without entropy = -91.25379695 energy(sigma->0) = -91.24457048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.6805036E-05 (-0.1569627E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0590876 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.11307042
-Hartree energ DENC = -3075.86782176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88995465
PAW double counting = 5903.99845949 -5842.54323764
entropy T*S EENTRO = 0.01383721
eigenvalues EBANDS = -567.47937763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23996406 eV
energy without entropy = -91.25380127 energy(sigma->0) = -91.24457646
--------------------------------------------------------------------------------------------------------
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 -79.6876 2 -79.7143 3 -79.7122 4 -79.7966 5 -93.1438
6 -93.1572 7 -93.1631 8 -93.1517 9 -39.7070 10 -39.6349
11 -39.6528 12 -39.5836 13 -39.7695 14 -39.7697 15 -40.4958
16 -39.6167 17 -39.7292 18 -40.5496
E-fermi : -5.7126 XC(G=0): -2.5780 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3766 2.00000
2 -23.8279 2.00000
3 -23.7927 2.00000
4 -23.2556 2.00000
5 -14.2654 2.00000
6 -13.1446 2.00000
7 -12.9629 2.00000
8 -11.0629 2.00000
9 -10.4228 2.00000
10 -9.6533 2.00000
11 -9.5933 2.00000
12 -9.2525 2.00000
13 -9.1970 2.00000
14 -8.8656 2.00000
15 -8.7705 2.00000
16 -8.5577 2.00000
17 -8.1318 2.00000
18 -7.6741 2.00000
19 -7.5758 2.00000
20 -7.2173 2.00000
21 -6.9738 2.00000
22 -6.8608 2.00000
23 -6.2383 2.00128
24 -6.1741 2.00524
25 -5.8778 1.99279
26 0.1894 0.00000
27 0.3552 0.00000
28 0.4507 0.00000
29 0.5659 0.00000
30 0.7800 0.00000
31 1.2728 0.00000
32 1.3698 0.00000
33 1.5095 0.00000
34 1.5974 0.00000
35 1.7810 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3771 2.00000
2 -23.8284 2.00000
3 -23.7932 2.00000
4 -23.2561 2.00000
5 -14.2656 2.00000
6 -13.1450 2.00000
7 -12.9632 2.00000
8 -11.0634 2.00000
9 -10.4217 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.031 -0.021 0.001 0.039 0.026 -0.001
-16.764 20.571 0.039 0.026 -0.001 -0.049 -0.033 0.001
-0.031 0.039 -10.242 0.014 -0.041 12.651 -0.019 0.055
-0.021 0.026 0.014 -10.248 0.061 -0.019 12.659 -0.082
0.001 -0.001 -0.041 0.061 -10.352 0.055 -0.082 12.797
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0.026 -0.033 -0.019 12.659 -0.082 0.025 -15.556 0.110
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.106 0.071 -0.003 0.043 0.029 -0.001
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-0.001 -0.000 0.056 -0.084 0.423 0.016 -0.024 0.081
------------------------ 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 258.74075 1192.17990 -341.80967 -53.93830 -104.13209 -717.40228
Hartree 927.87525 1653.38822 494.60318 -48.37703 -68.20165 -466.32064
E(xc) -204.57108 -204.05858 -204.88081 0.01258 -0.15252 -0.65495
Local -1763.25484 -3406.15748 -741.66261 104.80807 166.50867 1158.92186
n-local 15.44536 15.19500 14.36217 -0.10489 0.60657 1.32143
augment 7.47099 6.93549 8.00042 -0.06293 0.10500 0.70326
Kinetic 747.91630 732.06497 761.96081 -2.39267 5.01610 22.49394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8442101 -2.9194243 -1.8934527 -0.0551751 -0.2499204 -0.9373810
in kB -4.5569290 -4.6774355 -3.0336470 -0.0884003 -0.4004168 -1.5018506
external PRESSURE = -4.0893372 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.178E+03 0.656E+02 0.337E+02 -.191E+03 -.740E+02 -.314E+00 0.126E+02 0.836E+01 0.841E-04 -.110E-03 -.203E-04
-.171E+03 -.577E+02 0.129E+03 0.185E+03 0.626E+02 -.141E+03 -.133E+02 -.485E+01 0.120E+02 0.233E-04 0.572E-04 -.106E-03
0.853E+02 0.643E+02 -.208E+03 -.837E+02 -.710E+02 0.230E+03 -.164E+01 0.654E+01 -.222E+02 -.146E-03 0.186E-03 -.253E-03
0.117E+03 -.124E+03 0.555E+02 -.132E+03 0.126E+03 -.693E+02 0.151E+02 -.187E+01 0.140E+02 0.621E-04 0.259E-03 0.185E-03
0.111E+03 0.148E+03 -.113E+02 -.114E+03 -.151E+03 0.111E+02 0.244E+01 0.248E+01 0.166E+00 0.348E-04 -.405E-03 -.302E-03
-.162E+03 0.862E+02 0.399E+02 0.165E+03 -.882E+02 -.395E+02 -.348E+01 0.198E+01 -.273E+00 -.127E-03 0.338E-03 -.101E-03
0.104E+03 -.997E+02 -.135E+03 -.105E+03 0.102E+03 0.136E+03 0.102E+01 -.206E+01 -.142E+01 -.691E-04 0.550E-03 -.265E-04
-.663E+02 -.158E+03 0.667E+02 0.663E+02 0.162E+03 -.671E+02 0.180E+00 -.355E+01 -.545E-01 0.101E-03 -.265E-03 -.398E-04
0.869E+01 0.425E+02 -.278E+02 -.858E+01 -.452E+02 0.297E+02 -.648E-01 0.270E+01 -.177E+01 -.135E-04 -.414E-04 -.190E-04
0.444E+02 0.174E+02 0.278E+02 -.467E+02 -.175E+02 -.298E+02 0.240E+01 0.104E+00 0.202E+01 0.224E-04 -.179E-04 0.208E-04
-.280E+02 0.270E+02 0.396E+02 0.291E+02 -.284E+02 -.421E+02 -.106E+01 0.158E+01 0.256E+01 -.141E-04 0.902E-05 -.339E-05
-.440E+02 0.120E+02 -.291E+02 0.460E+02 -.122E+02 0.315E+02 -.207E+01 0.204E+00 -.237E+01 -.206E-04 0.227E-04 -.146E-04
0.506E+02 -.175E+02 -.116E+02 -.539E+02 0.182E+02 0.116E+02 0.315E+01 -.668E+00 0.935E-01 0.349E-04 0.106E-04 0.303E-04
-.985E+01 -.277E+02 -.473E+02 0.113E+02 0.291E+02 0.497E+02 -.153E+01 -.148E+01 -.238E+01 -.232E-04 0.355E-04 0.285E-05
-.784E-02 -.256E+02 0.176E+02 0.200E+01 0.292E+02 -.204E+02 -.205E+01 -.358E+01 0.287E+01 0.828E-06 -.245E-04 0.540E-04
0.580E+01 -.298E+02 0.458E+02 -.654E+01 0.312E+02 -.485E+02 0.105E+01 -.147E+01 0.263E+01 0.169E-04 0.121E-04 0.755E-05
-.334E+02 -.379E+02 -.189E+02 0.352E+02 0.399E+02 0.208E+02 -.180E+01 -.193E+01 -.179E+01 -.497E-04 -.868E-05 -.210E-04
0.212E+02 -.827E+01 -.897E+01 -.233E+02 0.486E+01 0.118E+02 0.212E+01 0.357E+01 -.285E+01 0.484E-04 0.516E-04 -.141E-05
-----------------------------------------------------------------------------------------------
-.132E+00 -.103E+02 -.950E+01 -.320E-13 0.444E-13 -.231E-13 0.140E+00 0.103E+02 0.951E+01 -.341E-04 0.659E-03 -.607E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70267 2.33427 4.92888 0.053499 0.043267 -0.069981
5.89300 4.67911 4.15694 -0.179821 0.001181 -0.080824
3.15991 3.51727 6.79151 -0.063057 -0.092118 0.058959
3.59983 5.63035 5.20070 -0.186267 -0.076746 0.169995
3.30487 2.22136 5.78152 0.044860 0.017387 -0.085979
6.10320 3.08021 4.49370 -0.014259 -0.106825 0.071360
2.95270 5.14053 6.62358 -0.044294 -0.068394 0.157042
5.00176 6.03397 4.46341 0.198149 -0.027768 -0.426699
3.33707 0.98615 6.59932 0.037574 -0.001842 0.089190
2.16134 2.18183 4.82202 0.059902 0.053122 0.017365
6.59977 2.35755 3.29068 -0.013214 0.161500 -0.020102
7.07862 2.98359 5.61715 -0.023189 -0.004815 0.000537
1.50425 5.45206 6.58454 -0.071032 0.037398 0.026822
3.66250 5.82762 7.73436 -0.033327 -0.033266 0.091615
3.48546 8.59719 4.63553 -0.055938 0.054697 0.055643
4.54638 6.70868 3.21621 0.307698 -0.147781 -0.078819
5.83277 6.93179 5.30645 0.000679 0.021419 0.077230
3.17476 8.06163 5.06407 -0.017962 0.169584 -0.053354
-----------------------------------------------------------------------------------
total drift: 0.007536 0.002017 0.013762
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2399640559 eV
energy without entropy= -91.2538012700 energy(sigma->0) = -91.24457646
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.216
2 1.235 2.970 0.005 4.210
3 1.239 2.966 0.006 4.211
4 1.238 2.980 0.005 4.223
5 0.672 0.956 0.304 1.932
6 0.670 0.949 0.304 1.922
7 0.676 0.966 0.308 1.950
8 0.674 0.957 0.307 1.938
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
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): 152.653
User time (sec): 151.921
System time (sec): 0.732
Elapsed time (sec): 152.782
Maximum memory used (kb): 887948.
Average memory used (kb): N/A
Minor page faults: 148834
Major page faults: 0
Voluntary context switches: 2901