iterations/neb0_image04_iter283_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 09:42:55
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 0.469 0.261 0.491- 5 1.64 6 1.64
2 0.565 0.506 0.436- 6 1.64 8 1.64
3 0.280 0.352 0.666- 5 1.64 7 1.64
4 0.209 0.576 0.551- 18 0.97 7 1.65
5 0.326 0.231 0.566- 10 1.48 9 1.49 3 1.64 1 1.64
6 0.602 0.347 0.450- 11 1.49 12 1.50 2 1.64 1 1.64
7 0.233 0.506 0.698- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.590 0.665 0.405- 15 1.49 16 1.50 17 1.50 2 1.64
9 0.345 0.110 0.651- 5 1.49
10 0.224 0.212 0.460- 5 1.48
11 0.651 0.296 0.318- 6 1.49
12 0.704 0.330 0.557- 6 1.50
13 0.108 0.501 0.780- 7 1.50
14 0.342 0.575 0.773- 7 1.49
15 0.471 0.742 0.451- 8 1.49
16 0.606 0.684 0.257- 8 1.50
17 0.712 0.712 0.477- 8 1.50
18 0.176 0.667 0.543- 4 0.97
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)
0.468538830 0.260637170 0.491218750
0.565148120 0.505821640 0.435756400
0.279739940 0.352380300 0.665973720
0.209139870 0.576164760 0.550886570
0.325732080 0.231130150 0.566176850
0.601708170 0.347047190 0.449900630
0.232675520 0.505937240 0.698474830
0.589519380 0.665165670 0.404556250
0.344594420 0.110331790 0.651339350
0.224132030 0.211647610 0.459935400
0.650807190 0.296452740 0.318353260
0.704203570 0.329658890 0.557342360
0.107639420 0.500538030 0.780265100
0.342015640 0.574650190 0.772797240
0.470670790 0.742156740 0.450935470
0.606300250 0.684024100 0.257163200
0.711690310 0.712013430 0.477350010
0.175830380 0.666760110 0.542632960
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)
0.46853883 0.26063717 0.49121875
0.56514812 0.50582164 0.43575640
0.27973994 0.35238030 0.66597372
0.20913987 0.57616476 0.55088657
0.32573208 0.23113015 0.56617685
0.60170817 0.34704719 0.44990063
0.23267552 0.50593724 0.69847483
0.58951938 0.66516567 0.40455625
0.34459442 0.11033179 0.65133935
0.22413203 0.21164761 0.45993540
0.65080719 0.29645274 0.31835326
0.70420357 0.32965889 0.55734236
0.10763942 0.50053803 0.78026510
0.34201564 0.57465019 0.77279724
0.47067079 0.74215674 0.45093547
0.60630025 0.68402410 0.25716320
0.71169031 0.71201343 0.47735001
0.17583038 0.66676011 0.54263296
position of ions in cartesian coordinates (Angst):
4.68538830 2.60637170 4.91218750
5.65148120 5.05821640 4.35756400
2.79739940 3.52380300 6.65973720
2.09139870 5.76164760 5.50886570
3.25732080 2.31130150 5.66176850
6.01708170 3.47047190 4.49900630
2.32675520 5.05937240 6.98474830
5.89519380 6.65165670 4.04556250
3.44594420 1.10331790 6.51339350
2.24132030 2.11647610 4.59935400
6.50807190 2.96452740 3.18353260
7.04203570 3.29658890 5.57342360
1.07639420 5.00538030 7.80265100
3.42015640 5.74650190 7.72797240
4.70670790 7.42156740 4.50935470
6.06300250 6.84024100 2.57163200
7.11690310 7.12013430 4.77350010
1.75830380 6.66760110 5.42632960
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4066 (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) : 0.3655557E+03 (-0.1430469E+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 = 848.88543949
-Hartree energ DENC = -2643.01807409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74888187
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00564813
eigenvalues EBANDS = -272.79103077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.55568262 eV
energy without entropy = 365.55003450 energy(sigma->0) = 365.55379991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3653943E+03 (-0.3544314E+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 = 848.88543949
-Hartree energ DENC = -2643.01807409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74888187
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00330649
eigenvalues EBANDS = -638.18299660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.16137515 eV
energy without entropy = 0.15806866 energy(sigma->0) = 0.16027299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9622215E+02 (-0.9592832E+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 = 848.88543949
-Hartree energ DENC = -2643.01807409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74888187
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02292148
eigenvalues EBANDS = -734.42476523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06077849 eV
energy without entropy = -96.08369997 energy(sigma->0) = -96.06841898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4301988E+01 (-0.4293702E+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 = 848.88543949
-Hartree energ DENC = -2643.01807409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74888187
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02781090
eigenvalues EBANDS = -738.73164235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36276619 eV
energy without entropy = -100.39057709 energy(sigma->0) = -100.37203649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8475571E-01 (-0.8472856E-01)
number of electron 50.0000076 magnetization
augmentation part 2.6909177 magnetization
Broyden mixing:
rms(total) = 0.22347E+01 rms(broyden)= 0.22336E+01
rms(prec ) = 0.27498E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2643.01807409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74888187
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02764603
eigenvalues EBANDS = -738.81623319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.44752190 eV
energy without entropy = -100.47516793 energy(sigma->0) = -100.45673724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8763835E+01 (-0.3158969E+01)
number of electron 50.0000063 magnetization
augmentation part 2.1270659 magnetization
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11701E+01
rms(prec ) = 0.13080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2747.72679995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54494412
PAW double counting = 3114.09896492 -3052.54124724
entropy T*S EENTRO = 0.02609150
eigenvalues EBANDS = -630.60623047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68368643 eV
energy without entropy = -91.70977793 energy(sigma->0) = -91.69238359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8425813E+00 (-0.1834976E+00)
number of electron 50.0000064 magnetization
augmentation part 2.0404391 magnetization
Broyden mixing:
rms(total) = 0.48546E+00 rms(broyden)= 0.48536E+00
rms(prec ) = 0.59652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
1.1260 1.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2774.42017907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65067404
PAW double counting = 4740.06615688 -4678.63431268
entropy T*S EENTRO = 0.02485495
eigenvalues EBANDS = -605.04888988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84110508 eV
energy without entropy = -90.86596003 energy(sigma->0) = -90.84939006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4121036E+00 (-0.5374570E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0600425 magnetization
Broyden mixing:
rms(total) = 0.17846E+00 rms(broyden)= 0.17844E+00
rms(prec ) = 0.24425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
2.1454 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2790.03236414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91235444
PAW double counting = 5448.64899676 -5387.22593139
entropy T*S EENTRO = 0.02437720
eigenvalues EBANDS = -590.27702506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42900150 eV
energy without entropy = -90.45337870 energy(sigma->0) = -90.43712724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9332319E-01 (-0.1717467E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0684412 magnetization
Broyden mixing:
rms(total) = 0.53900E-01 rms(broyden)= 0.53850E-01
rms(prec ) = 0.10328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
2.2536 1.1444 1.1444 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2805.16987670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89022256
PAW double counting = 5774.31895767 -5712.94761939
entropy T*S EENTRO = 0.02571040
eigenvalues EBANDS = -575.97366353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33567831 eV
energy without entropy = -90.36138870 energy(sigma->0) = -90.34424844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1163315E-01 (-0.3458773E-02)
number of electron 50.0000063 magnetization
augmentation part 2.0594648 magnetization
Broyden mixing:
rms(total) = 0.33671E-01 rms(broyden)= 0.33659E-01
rms(prec ) = 0.68629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
2.0389 2.0389 1.0624 1.0624 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2811.51711170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18056420
PAW double counting = 5807.63429560 -5746.28169391
entropy T*S EENTRO = 0.02461079
eigenvalues EBANDS = -569.88530084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32404516 eV
energy without entropy = -90.34865595 energy(sigma->0) = -90.33224876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1833213E-02 (-0.9927895E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0558709 magnetization
Broyden mixing:
rms(total) = 0.19233E-01 rms(broyden)= 0.19230E-01
rms(prec ) = 0.43276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.3814 2.3814 1.1369 1.1369 0.8172 0.9420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2816.01246989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30063745
PAW double counting = 5776.98639084 -5715.61364162
entropy T*S EENTRO = 0.02459426
eigenvalues EBANDS = -565.53198009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32587837 eV
energy without entropy = -90.35047263 energy(sigma->0) = -90.33407646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3536061E-02 (-0.4704354E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0591756 magnetization
Broyden mixing:
rms(total) = 0.10800E-01 rms(broyden)= 0.10795E-01
rms(prec ) = 0.25304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.6288 2.5084 1.1326 1.1326 0.8062 1.0389 1.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2818.74699187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35057391
PAW double counting = 5741.27339829 -5679.87611161
entropy T*S EENTRO = 0.02463064
eigenvalues EBANDS = -562.87550449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32941443 eV
energy without entropy = -90.35404507 energy(sigma->0) = -90.33762465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3198600E-02 (-0.1047204E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0588693 magnetization
Broyden mixing:
rms(total) = 0.79810E-02 rms(broyden)= 0.79801E-02
rms(prec ) = 0.16892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
3.6341 2.4519 1.9476 1.1255 1.1255 0.8049 1.0362 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2820.47546877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38402623
PAW double counting = 5733.22952545 -5671.82710004
entropy T*S EENTRO = 0.02466384
eigenvalues EBANDS = -561.18885043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33261303 eV
energy without entropy = -90.35727688 energy(sigma->0) = -90.34083431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4075730E-02 (-0.1861028E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0575903 magnetization
Broyden mixing:
rms(total) = 0.54242E-02 rms(broyden)= 0.54205E-02
rms(prec ) = 0.95266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6709
4.1445 2.5534 2.1216 0.8100 0.9416 1.1346 1.1346 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2822.07208692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40544992
PAW double counting = 5737.09000725 -5675.68442842
entropy T*S EENTRO = 0.02468583
eigenvalues EBANDS = -559.62090711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33668876 eV
energy without entropy = -90.36137459 energy(sigma->0) = -90.34491737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2316143E-02 (-0.5535410E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0579032 magnetization
Broyden mixing:
rms(total) = 0.23049E-02 rms(broyden)= 0.23033E-02
rms(prec ) = 0.50276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7712
5.2460 2.6369 2.3317 1.4167 1.1022 1.1022 1.0776 1.0776 0.8124 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2822.21998154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39590952
PAW double counting = 5734.75958983 -5673.35306665
entropy T*S EENTRO = 0.02466628
eigenvalues EBANDS = -559.46671304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33900491 eV
energy without entropy = -90.36367119 energy(sigma->0) = -90.34722700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1579314E-02 (-0.3563682E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0581256 magnetization
Broyden mixing:
rms(total) = 0.30715E-02 rms(broyden)= 0.30700E-02
rms(prec ) = 0.45495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7951
5.9049 2.8682 2.3021 1.7558 1.1180 1.1180 0.8094 0.9515 0.9515 0.9834
0.9834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2822.39759101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39420034
PAW double counting = 5736.98494959 -5675.57872794
entropy T*S EENTRO = 0.02463779
eigenvalues EBANDS = -559.28864368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34058422 eV
energy without entropy = -90.36522201 energy(sigma->0) = -90.34879682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.7113414E-03 (-0.1311839E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0580347 magnetization
Broyden mixing:
rms(total) = 0.98718E-03 rms(broyden)= 0.98582E-03
rms(prec ) = 0.18945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
6.4905 3.0941 2.5519 1.9334 1.4688 0.8069 0.9421 0.9421 1.1177 1.1177
1.0467 1.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2822.41955902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39199047
PAW double counting = 5738.14430941 -5676.73820817
entropy T*S EENTRO = 0.02465396
eigenvalues EBANDS = -559.26507290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34129556 eV
energy without entropy = -90.36594952 energy(sigma->0) = -90.34951355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.6557927E-03 (-0.1371541E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0580256 magnetization
Broyden mixing:
rms(total) = 0.16662E-02 rms(broyden)= 0.16653E-02
rms(prec ) = 0.21476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
6.8228 3.4714 2.6023 2.2004 1.5307 0.9716 0.9716 1.1130 1.1130 0.8018
0.8956 0.8956 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2822.42855770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39158546
PAW double counting = 5738.91116235 -5677.50493695
entropy T*S EENTRO = 0.02463963
eigenvalues EBANDS = -559.25643484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34195135 eV
energy without entropy = -90.36659098 energy(sigma->0) = -90.35016456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.9512745E-04 (-0.8568137E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0579781 magnetization
Broyden mixing:
rms(total) = 0.13213E-02 rms(broyden)= 0.13210E-02
rms(prec ) = 0.17007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
7.0795 3.6471 2.5197 2.3189 1.0652 1.0652 1.1578 1.1578 1.2193 1.2193
1.0178 0.8520 0.8520 0.7459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2822.43854959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39191451
PAW double counting = 5738.45646445 -5677.05048586
entropy T*S EENTRO = 0.02466335
eigenvalues EBANDS = -559.24664402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34204648 eV
energy without entropy = -90.36670984 energy(sigma->0) = -90.35026760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5744753E-04 (-0.1726837E-05)
number of electron 50.0000063 magnetization
augmentation part 2.0579072 magnetization
Broyden mixing:
rms(total) = 0.49041E-03 rms(broyden)= 0.48971E-03
rms(prec ) = 0.67260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
7.4726 4.3379 2.7005 2.3451 1.8005 1.1052 1.1052 1.1539 1.1539 1.2311
0.9602 0.9602 0.8635 0.8635 0.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2822.42452315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39114209
PAW double counting = 5737.81094676 -5676.40497071
entropy T*S EENTRO = 0.02464993
eigenvalues EBANDS = -559.25993954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34210393 eV
energy without entropy = -90.36675386 energy(sigma->0) = -90.35032057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.6587412E-04 (-0.2126945E-05)
number of electron 50.0000063 magnetization
augmentation part 2.0580172 magnetization
Broyden mixing:
rms(total) = 0.50474E-03 rms(broyden)= 0.50407E-03
rms(prec ) = 0.63585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
7.6515 4.4156 2.5977 2.5977 1.8040 1.2778 1.1508 1.1508 1.0293 1.0293
0.9429 0.9429 0.9418 0.8181 0.8181 0.7827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2822.41136792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39074528
PAW double counting = 5737.39068104 -5675.98451548
entropy T*S EENTRO = 0.02465323
eigenvalues EBANDS = -559.27295664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34216980 eV
energy without entropy = -90.36682304 energy(sigma->0) = -90.35038755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7091543E-05 (-0.2147802E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0580172 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.88543949
-Hartree energ DENC = -2822.41374167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39088980
PAW double counting = 5737.30365248 -5675.89759604
entropy T*S EENTRO = 0.02465017
eigenvalues EBANDS = -559.27062233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34217690 eV
energy without entropy = -90.36682706 energy(sigma->0) = -90.35039362
--------------------------------------------------------------------------------------------------------
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 -79.6205 2 -79.6302 3 -79.5671 4 -79.5268 5 -93.0462
6 -93.0947 7 -92.9189 8 -92.7224 9 -39.5682 10 -39.6111
11 -39.5876 12 -39.5672 13 -39.4561 14 -39.4259 15 -39.6596
16 -39.6337 17 -39.6582 18 -43.9467
E-fermi : -5.6664 XC(G=0): -2.6809 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1359 2.00000
2 -23.9165 2.00000
3 -23.5670 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
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-0.016 0.021 0.018 -10.228 0.056 -0.025 12.631 -0.075
0.004 -0.005 -0.053 0.056 -10.334 0.070 -0.075 12.773
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 371.69852 935.96319 -458.77829 -72.30005 -130.83953 -480.05075
Hartree 1109.16976 1332.49578 380.75207 -40.33056 -88.26179 -347.25772
E(xc) -204.34909 -203.27926 -204.47506 -0.13253 -0.11208 -0.27110
Local -2071.64457 -2807.54003 -516.99920 103.53948 214.03949 817.43317
n-local 15.45773 15.17509 16.48426 -0.31957 -0.07413 0.35343
augment 8.18341 5.94514 8.17151 0.57402 0.22976 0.31797
Kinetic 760.55035 710.63165 763.78322 8.93234 4.96909 9.63341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4008324 -3.0753670 -3.5284309 -0.0368539 -0.0491856 0.1583984
in kB -5.4487366 -4.9272832 -5.6531720 -0.0590464 -0.0788041 0.2537823
external PRESSURE = -5.3430639 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
-----------------------------------------------------------------------------------------------
-.460E+02 0.152E+03 0.592E+02 0.477E+02 -.163E+03 -.659E+02 -.162E+01 0.115E+02 0.664E+01 -.407E-03 -.142E-02 0.112E-03
-.456E+02 -.679E+02 0.463E+02 0.332E+02 0.677E+02 -.430E+02 0.123E+02 0.891E-01 -.323E+01 -.308E-03 0.185E-03 0.562E-03
0.607E+02 0.778E+02 -.149E+03 -.605E+02 -.844E+02 0.163E+03 -.120E+00 0.651E+01 -.134E+02 -.378E-03 0.167E-03 0.120E-02
0.895E+02 -.100E+03 0.101E+03 -.799E+02 0.758E+02 -.127E+03 -.970E+01 0.246E+02 0.256E+02 0.131E-03 -.597E-05 0.198E-02
0.789E+02 0.153E+03 0.620E+01 -.809E+02 -.156E+03 -.669E+01 0.219E+01 0.299E+01 0.595E+00 0.968E-03 0.102E-02 0.408E-03
-.149E+03 0.703E+02 0.409E+02 0.153E+03 -.715E+02 -.415E+02 -.381E+01 0.117E+01 0.595E+00 -.984E-03 -.295E-02 0.695E-03
0.522E+02 -.755E+02 -.156E+03 -.526E+02 0.778E+02 0.158E+03 0.395E+00 -.231E+01 -.233E+01 0.318E-03 -.126E-02 0.718E-03
-.451E+02 -.141E+03 0.465E+02 0.455E+02 0.145E+03 -.472E+02 -.446E+00 -.315E+01 0.717E+00 0.114E-03 0.235E-02 -.183E-03
0.139E+01 0.443E+02 -.264E+02 -.102E+01 -.468E+02 0.281E+02 -.419E+00 0.255E+01 -.182E+01 0.394E-04 -.364E-04 0.841E-04
0.368E+02 0.224E+02 0.329E+02 -.391E+02 -.228E+02 -.353E+02 0.218E+01 0.395E+00 0.231E+01 0.543E-04 0.160E-04 0.265E-04
-.257E+02 0.212E+02 0.423E+02 0.267E+02 -.223E+02 -.450E+02 -.103E+01 0.106E+01 0.278E+01 0.381E-04 -.304E-03 -.117E-03
-.407E+02 0.125E+02 -.272E+02 0.428E+02 -.128E+02 0.294E+02 -.213E+01 0.368E+00 -.225E+01 0.104E-03 -.157E-03 0.162E-03
0.376E+02 -.491E+01 -.353E+02 -.402E+02 0.481E+01 0.369E+02 0.261E+01 0.136E+00 -.171E+01 0.119E-03 -.805E-04 -.311E-04
-.222E+02 -.270E+02 -.383E+02 0.245E+02 0.285E+02 0.399E+02 -.232E+01 -.144E+01 -.156E+01 -.121E-03 -.355E-04 -.356E-04
0.165E+02 -.335E+02 -.180E+01 -.190E+02 0.351E+02 0.279E+01 0.250E+01 -.159E+01 -.971E+00 -.722E-04 0.273E-03 0.831E-04
-.910E+01 -.172E+02 0.410E+02 0.947E+01 0.176E+02 -.440E+02 -.330E+00 -.378E+00 0.304E+01 0.293E-04 0.256E-03 -.137E-03
-.323E+02 -.239E+02 -.125E+02 0.347E+02 0.249E+02 0.139E+02 -.249E+01 -.954E+00 -.150E+01 -.251E-04 0.135E-03 0.151E-04
0.415E+02 -.957E+02 0.150E+02 -.444E+02 0.103E+03 -.159E+02 0.285E+01 -.776E+01 0.978E+00 -.816E-04 0.419E-03 0.168E-03
-----------------------------------------------------------------------------------------------
-.582E+00 -.338E+02 -.146E+02 0.142E-13 -.114E-12 0.108E-12 0.609E+00 0.338E+02 0.146E+02 -.461E-03 -.144E-02 0.571E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68539 2.60637 4.91219 0.141299 0.135517 -0.051210
5.65148 5.05822 4.35756 -0.029483 -0.143804 0.076870
2.79740 3.52380 6.65974 0.015159 -0.042381 0.041717
2.09140 5.76165 5.50887 -0.102162 0.050115 -0.102577
3.25732 2.31130 5.66177 0.149595 0.063263 0.100043
6.01708 3.47047 4.49901 -0.048284 -0.036871 0.045265
2.32676 5.05937 6.98475 0.034709 -0.085799 -0.026718
5.89519 6.65166 4.04556 0.024996 -0.008488 -0.036877
3.44594 1.10332 6.51339 -0.056066 -0.000178 -0.055312
2.24132 2.11648 4.59935 -0.109695 -0.047859 -0.030399
6.50807 2.96453 3.18353 -0.041472 -0.005397 0.069678
7.04204 3.29659 5.57342 -0.040213 0.021617 -0.065994
1.07639 5.00538 7.80265 0.055750 0.032541 -0.069405
3.42016 5.74650 7.72797 -0.007252 0.000211 0.041636
4.70671 7.42157 4.50935 0.009830 0.008252 0.014121
6.06300 6.84024 2.57163 0.040966 0.043666 0.051924
7.11690 7.12013 4.77350 -0.045873 0.020817 -0.066164
1.75830 6.66760 5.42633 0.008196 -0.005222 0.063404
-----------------------------------------------------------------------------------
total drift: 0.026153 -0.002710 0.004473
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3421768950 eV
energy without entropy= -90.3668270626 energy(sigma->0) = -90.35039362
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.982 0.004 4.218
2 1.230 2.985 0.004 4.219
3 1.232 2.984 0.004 4.221
4 1.243 2.953 0.010 4.206
5 0.669 0.955 0.312 1.937
6 0.667 0.952 0.311 1.930
7 0.672 0.959 0.303 1.934
8 0.686 0.976 0.206 1.868
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.76 1.16 26.06
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): 159.109
User time (sec): 158.277
System time (sec): 0.832
Elapsed time (sec): 159.249
Maximum memory used (kb): 888176.
Average memory used (kb): N/A
Minor page faults: 168969
Major page faults: 0
Voluntary context switches: 3074