./iterations/neb0_image04_iter207_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 06:09:07
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 0.465 0.256 0.488- 6 1.64 5 1.64
2 0.549 0.503 0.420- 6 1.62 8 1.64
3 0.291 0.349 0.676- 5 1.64 7 1.65
4 0.270 0.585 0.560- 18 0.96 7 1.66
5 0.326 0.229 0.570- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.593 0.349 0.445- 11 1.49 12 1.49 2 1.62 1 1.64
7 0.249 0.506 0.705- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.570 0.664 0.400- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.342 0.104 0.649- 5 1.49
10 0.217 0.217 0.469- 5 1.49
11 0.648 0.291 0.319- 6 1.49
12 0.696 0.345 0.553- 6 1.49
13 0.106 0.516 0.750- 7 1.50
14 0.343 0.557 0.808- 7 1.49
15 0.441 0.732 0.425- 8 1.48
16 0.612 0.691 0.260- 8 1.49
17 0.676 0.714 0.493- 8 1.50
18 0.218 0.665 0.543- 4 0.96
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)
0.465333520 0.256178710 0.487900010
0.548762640 0.502762340 0.419705200
0.290580980 0.348964520 0.676344750
0.269766780 0.585242660 0.560170550
0.325502510 0.229274520 0.569766670
0.593434920 0.348632770 0.444781040
0.248923570 0.505670540 0.704541750
0.569862300 0.664370070 0.399592060
0.341970250 0.104145170 0.648930680
0.216646560 0.216810940 0.468883130
0.647672710 0.291199050 0.318798360
0.696108600 0.344567100 0.552982410
0.105838220 0.515661070 0.749911830
0.343204870 0.557228800 0.808144490
0.440692350 0.732087200 0.425025500
0.612198660 0.691495740 0.259809610
0.675724150 0.713561150 0.493000860
0.217862420 0.664665510 0.542769250
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)
0.46533352 0.25617871 0.48790001
0.54876264 0.50276234 0.41970520
0.29058098 0.34896452 0.67634475
0.26976678 0.58524266 0.56017055
0.32550251 0.22927452 0.56976667
0.59343492 0.34863277 0.44478104
0.24892357 0.50567054 0.70454175
0.56986230 0.66437007 0.39959206
0.34197025 0.10414517 0.64893068
0.21664656 0.21681094 0.46888313
0.64767271 0.29119905 0.31879836
0.69610860 0.34456710 0.55298241
0.10583822 0.51566107 0.74991183
0.34320487 0.55722880 0.80814449
0.44069235 0.73208720 0.42502550
0.61219866 0.69149574 0.25980961
0.67572415 0.71356115 0.49300086
0.21786242 0.66466551 0.54276925
position of ions in cartesian coordinates (Angst):
4.65333520 2.56178710 4.87900010
5.48762640 5.02762340 4.19705200
2.90580980 3.48964520 6.76344750
2.69766780 5.85242660 5.60170550
3.25502510 2.29274520 5.69766670
5.93434920 3.48632770 4.44781040
2.48923570 5.05670540 7.04541750
5.69862300 6.64370070 3.99592060
3.41970250 1.04145170 6.48930680
2.16646560 2.16810940 4.68883130
6.47672710 2.91199050 3.18798360
6.96108600 3.44567100 5.52982410
1.05838220 5.15661070 7.49911830
3.43204870 5.57228800 8.08144490
4.40692350 7.32087200 4.25025500
6.12198660 6.91495740 2.59809610
6.75724150 7.13561150 4.93000860
2.17862420 6.64665510 5.42769250
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 4062 (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) : 0.3651462E+03 (-0.1432568E+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 = 913.14836394
-Hartree energ DENC = -2706.94541595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84784562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00358261
eigenvalues EBANDS = -273.62587879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.14615020 eV
energy without entropy = 365.14973282 energy(sigma->0) = 365.14734441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3641894E+03 (-0.3525441E+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 = 913.14836394
-Hartree energ DENC = -2706.94541595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84784562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00526401
eigenvalues EBANDS = -637.82417429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.95670133 eV
energy without entropy = 0.95143731 energy(sigma->0) = 0.95494666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9691321E+02 (-0.9661356E+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 = 913.14836394
-Hartree energ DENC = -2706.94541595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84784562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02513766
eigenvalues EBANDS = -734.75725564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.95650638 eV
energy without entropy = -95.98164403 energy(sigma->0) = -95.96488560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4329555E+01 (-0.4320502E+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 = 913.14836394
-Hartree energ DENC = -2706.94541595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84784562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02796679
eigenvalues EBANDS = -739.08963941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28606102 eV
energy without entropy = -100.31402781 energy(sigma->0) = -100.29538328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8421447E-01 (-0.8418743E-01)
number of electron 50.0000078 magnetization
augmentation part 2.6839577 magnetization
Broyden mixing:
rms(total) = 0.22305E+01 rms(broyden)= 0.22294E+01
rms(prec ) = 0.27448E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2706.94541595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84784562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02789339
eigenvalues EBANDS = -739.17378048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37027549 eV
energy without entropy = -100.39816888 energy(sigma->0) = -100.37957329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8706249E+01 (-0.3119110E+01)
number of electron 50.0000066 magnetization
augmentation part 2.1184441 magnetization
Broyden mixing:
rms(total) = 0.11658E+01 rms(broyden)= 0.11654E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2811.23326905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60372232
PAW double counting = 3110.81105673 -3049.24285839
entropy T*S EENTRO = 0.02557410
eigenvalues EBANDS = -631.41176779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66402694 eV
energy without entropy = -91.68960104 energy(sigma->0) = -91.67255164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8574966E+00 (-0.1782153E+00)
number of electron 50.0000063 magnetization
augmentation part 2.0358392 magnetization
Broyden mixing:
rms(total) = 0.48302E+00 rms(broyden)= 0.48294E+00
rms(prec ) = 0.59422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
1.1234 1.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2838.01707895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70430091
PAW double counting = 4727.85920423 -4666.40849335
entropy T*S EENTRO = 0.02615791
eigenvalues EBANDS = -605.75413627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80653038 eV
energy without entropy = -90.83268829 energy(sigma->0) = -90.81524968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4138823E+00 (-0.5501461E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0552584 magnetization
Broyden mixing:
rms(total) = 0.17120E+00 rms(broyden)= 0.17118E+00
rms(prec ) = 0.23707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
2.1720 1.0851 1.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2854.30676066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99658967
PAW double counting = 5457.39376838 -5395.95781129
entropy T*S EENTRO = 0.02463224
eigenvalues EBANDS = -590.32658159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39264812 eV
energy without entropy = -90.41728035 energy(sigma->0) = -90.40085886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9331887E-01 (-0.1542961E-01)
number of electron 50.0000065 magnetization
augmentation part 2.0619943 magnetization
Broyden mixing:
rms(total) = 0.49930E-01 rms(broyden)= 0.49899E-01
rms(prec ) = 0.99016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
2.2606 1.1589 1.1589 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2869.86482611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97434252
PAW double counting = 5773.98532915 -5712.60128075
entropy T*S EENTRO = 0.02594875
eigenvalues EBANDS = -575.60235794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29932924 eV
energy without entropy = -90.32527800 energy(sigma->0) = -90.30797883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1024622E-01 (-0.3658316E-02)
number of electron 50.0000064 magnetization
augmentation part 2.0526210 magnetization
Broyden mixing:
rms(total) = 0.33340E-01 rms(broyden)= 0.33328E-01
rms(prec ) = 0.66906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
2.1083 1.9291 1.0699 1.0699 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2876.49180585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26136840
PAW double counting = 5802.80848076 -5741.44027528
entropy T*S EENTRO = 0.02542347
eigenvalues EBANDS = -569.23578966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28908302 eV
energy without entropy = -90.31450649 energy(sigma->0) = -90.29755751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2099424E-02 (-0.6084541E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0512592 magnetization
Broyden mixing:
rms(total) = 0.16515E-01 rms(broyden)= 0.16501E-01
rms(prec ) = 0.42594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.4252 2.4252 0.9148 0.9148 1.0782 1.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2880.24497253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34186694
PAW double counting = 5769.48415635 -5708.09046331
entropy T*S EENTRO = 0.02475400
eigenvalues EBANDS = -565.59003904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29118244 eV
energy without entropy = -90.31593644 energy(sigma->0) = -90.29943378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2997406E-02 (-0.2915586E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0522336 magnetization
Broyden mixing:
rms(total) = 0.11716E-01 rms(broyden)= 0.11698E-01
rms(prec ) = 0.26662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
2.5446 2.5446 1.1697 1.1697 1.0024 0.8271 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2883.50030231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42273013
PAW double counting = 5748.51146627 -5687.09992603
entropy T*S EENTRO = 0.02566642
eigenvalues EBANDS = -562.43732946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29417985 eV
energy without entropy = -90.31984627 energy(sigma->0) = -90.30273532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3421987E-02 (-0.1413823E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0535719 magnetization
Broyden mixing:
rms(total) = 0.95103E-02 rms(broyden)= 0.95036E-02
rms(prec ) = 0.18745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
3.4722 2.4187 1.9744 1.1490 1.1490 0.9973 0.7975 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2884.77459881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43036478
PAW double counting = 5734.61101762 -5673.18836373
entropy T*S EENTRO = 0.02507919
eigenvalues EBANDS = -561.18461603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29760184 eV
energy without entropy = -90.32268103 energy(sigma->0) = -90.30596157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.4247503E-02 (-0.1904635E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0524451 magnetization
Broyden mixing:
rms(total) = 0.47379E-02 rms(broyden)= 0.47335E-02
rms(prec ) = 0.90677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
4.1582 2.5156 2.0756 1.1311 1.1311 0.9478 0.9478 0.7524 0.7524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2886.65572764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46552337
PAW double counting = 5738.34647608 -5676.92389290
entropy T*S EENTRO = 0.02530519
eigenvalues EBANDS = -559.34304858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30184934 eV
energy without entropy = -90.32715453 energy(sigma->0) = -90.31028440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1319212E-02 (-0.2435634E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0521993 magnetization
Broyden mixing:
rms(total) = 0.37881E-02 rms(broyden)= 0.37875E-02
rms(prec ) = 0.70653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
4.6896 2.5115 2.5115 1.2278 1.2278 1.2021 1.2021 0.9649 0.7795 0.7795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2886.78649080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45941846
PAW double counting = 5735.90960090 -5674.48587316
entropy T*S EENTRO = 0.02528082
eigenvalues EBANDS = -559.20861991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30316855 eV
energy without entropy = -90.32844937 energy(sigma->0) = -90.31159549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 745
total energy-change (2. order) :-0.2793200E-02 (-0.9374620E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0524816 magnetization
Broyden mixing:
rms(total) = 0.43704E-02 rms(broyden)= 0.43674E-02
rms(prec ) = 0.61251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
5.3942 2.6847 2.1868 1.5459 1.0851 1.0851 0.9857 0.9857 0.9549 0.7822
0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2887.04075155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45652727
PAW double counting = 5736.39428836 -5674.97062336
entropy T*S EENTRO = 0.02529326
eigenvalues EBANDS = -558.95421087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30596175 eV
energy without entropy = -90.33125501 energy(sigma->0) = -90.31439284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3886295E-03 (-0.1252208E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0524660 magnetization
Broyden mixing:
rms(total) = 0.29986E-02 rms(broyden)= 0.29985E-02
rms(prec ) = 0.42590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7238
5.7910 2.9337 2.3496 1.8475 0.9767 0.9767 1.1551 1.1551 1.0296 0.9270
0.7717 0.7717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2886.99744696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45148828
PAW double counting = 5734.90407705 -5673.48033414
entropy T*S EENTRO = 0.02526699
eigenvalues EBANDS = -558.99291674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30635038 eV
energy without entropy = -90.33161738 energy(sigma->0) = -90.31477271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.6788953E-03 (-0.2210467E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0523669 magnetization
Broyden mixing:
rms(total) = 0.11293E-02 rms(broyden)= 0.11257E-02
rms(prec ) = 0.18083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8036
6.4746 3.1589 2.5033 1.7814 1.7814 1.0102 1.0102 1.1514 1.1514 0.9346
0.9346 0.7775 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2887.03960090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45106879
PAW double counting = 5736.87936498 -5675.45583790
entropy T*S EENTRO = 0.02527557
eigenvalues EBANDS = -558.95081496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30702928 eV
energy without entropy = -90.33230485 energy(sigma->0) = -90.31545447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4304840E-03 (-0.6958515E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0523057 magnetization
Broyden mixing:
rms(total) = 0.11208E-02 rms(broyden)= 0.11202E-02
rms(prec ) = 0.14785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8243
7.0268 3.6325 2.5082 2.2423 0.9927 0.9927 1.3611 1.1497 1.1497 0.7792
0.7792 1.0805 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2887.01834693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44998976
PAW double counting = 5736.69658521 -5675.27296575
entropy T*S EENTRO = 0.02525960
eigenvalues EBANDS = -558.97149679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30745976 eV
energy without entropy = -90.33271936 energy(sigma->0) = -90.31587963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9429190E-04 (-0.7914807E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0523779 magnetization
Broyden mixing:
rms(total) = 0.71700E-03 rms(broyden)= 0.71695E-03
rms(prec ) = 0.95511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
7.3588 3.9744 2.4548 2.4548 1.5210 1.5210 1.0394 1.0394 1.1472 1.1472
0.7778 0.7778 0.9915 0.9428 0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2887.00375298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44883697
PAW double counting = 5736.15174305 -5674.72790373
entropy T*S EENTRO = 0.02526663
eigenvalues EBANDS = -558.98525913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30755405 eV
energy without entropy = -90.33282068 energy(sigma->0) = -90.31597626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.8773036E-04 (-0.2931053E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0523849 magnetization
Broyden mixing:
rms(total) = 0.56972E-03 rms(broyden)= 0.56892E-03
rms(prec ) = 0.74205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8827
7.5637 4.4761 2.7279 2.4854 1.8611 1.0575 1.0575 1.1735 1.1735 1.0086
1.0086 1.1089 0.9745 0.8905 0.7781 0.7781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2886.99948107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44869862
PAW double counting = 5735.85703801 -5674.43319664
entropy T*S EENTRO = 0.02527102
eigenvalues EBANDS = -558.98948686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30764178 eV
energy without entropy = -90.33291281 energy(sigma->0) = -90.31606546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2940776E-04 (-0.3909307E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0523526 magnetization
Broyden mixing:
rms(total) = 0.28717E-03 rms(broyden)= 0.28713E-03
rms(prec ) = 0.36720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8640
7.7200 4.5918 2.7377 2.4770 2.0041 1.0807 1.0807 1.0155 1.0155 1.2980
1.1313 1.1313 0.7776 0.7776 0.9615 0.9615 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2887.00378302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44919762
PAW double counting = 5736.03080790 -5674.60704729
entropy T*S EENTRO = 0.02526645
eigenvalues EBANDS = -558.98562800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30767119 eV
energy without entropy = -90.33293765 energy(sigma->0) = -90.31609334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8305691E-05 (-0.3215929E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0523526 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.14836394
-Hartree energ DENC = -2887.00372571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44925131
PAW double counting = 5735.99429009 -5674.57053067
entropy T*S EENTRO = 0.02526643
eigenvalues EBANDS = -558.98574609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30767950 eV
energy without entropy = -90.33294593 energy(sigma->0) = -90.31610164
--------------------------------------------------------------------------------------------------------
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 -79.6452 2 -79.6166 3 -79.5727 4 -79.5098 5 -93.0703
6 -93.0368 7 -92.9680 8 -92.6221 9 -39.5977 10 -39.5811
11 -39.5679 12 -39.5798 13 -39.4979 14 -39.4171 15 -39.5917
16 -39.5916 17 -39.6165 18 -43.9846
E-fermi : -5.6806 XC(G=0): -2.6625 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1512 2.00000
2 -23.9266 2.00000
3 -23.5880 2.00000
4 -23.2698 2.00000
5 -14.0897 2.00000
6 -13.3968 2.00000
7 -12.4980 2.00000
8 -11.4520 2.00000
9 -10.4195 2.00000
10 -9.8445 2.00000
11 -9.3299 2.00000
12 -9.2934 2.00000
13 -8.7878 2.00000
14 -8.6875 2.00000
15 -8.3783 2.00000
16 -8.0598 2.00000
17 -7.8272 2.00000
18 -7.2631 2.00000
19 -7.1720 2.00000
20 -7.0956 2.00000
21 -6.6853 2.00000
22 -6.3807 2.00001
23 -6.1754 2.00260
24 -5.8801 2.04973
25 -5.8284 1.94546
26 -0.0712 0.00000
27 0.2009 0.00000
28 0.4822 0.00000
29 0.6517 0.00000
30 0.9693 0.00000
31 1.1601 0.00000
32 1.4093 0.00000
33 1.5082 0.00000
34 1.6090 0.00000
35 1.8135 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1518 2.00000
2 -23.9269 2.00000
3 -23.5885 2.00000
4 -23.2704 2.00000
5 -14.0899 2.00000
6 -13.3970 2.00000
7 -12.4984 2.00000
8 -11.4529 2.00000
9 -10.4181 2.00000
10 -9.8455 2.00000
11 -9.3316 2.00000
12 -9.2950 2.00000
13 -8.7876 2.00000
14 -8.6861 2.00000
15 -8.3788 2.00000
16 -8.0611 2.00000
17 -7.8279 2.00000
18 -7.2628 2.00000
19 -7.1721 2.00000
20 -7.0976 2.00000
21 -6.6865 2.00000
22 -6.3829 2.00001
23 -6.1765 2.00254
24 -5.8769 2.04615
25 -5.8339 1.96181
26 0.1248 0.00000
27 0.2502 0.00000
28 0.4798 0.00000
29 0.5663 0.00000
30 0.9042 0.00000
31 1.0098 0.00000
32 1.3463 0.00000
33 1.4359 0.00000
34 1.6416 0.00000
35 1.6994 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1516 2.00000
2 -23.9270 2.00000
3 -23.5885 2.00000
4 -23.2705 2.00000
5 -14.0895 2.00000
6 -13.3971 2.00000
7 -12.4997 2.00000
8 -11.4528 2.00000
9 -10.4148 2.00000
10 -9.8472 2.00000
11 -9.3364 2.00000
12 -9.2934 2.00000
13 -8.7872 2.00000
14 -8.6817 2.00000
15 -8.3805 2.00000
16 -8.0616 2.00000
17 -7.8321 2.00000
18 -7.2587 2.00000
19 -7.1754 2.00000
20 -7.0970 2.00000
21 -6.6858 2.00000
22 -6.3774 2.00001
23 -6.1798 2.00236
24 -5.8812 2.05081
25 -5.8255 1.93603
26 0.0039 0.00000
27 0.2654 0.00000
28 0.4813 0.00000
29 0.6963 0.00000
30 0.8805 0.00000
31 1.0385 0.00000
32 1.1318 0.00000
33 1.5785 0.00000
34 1.7296 0.00000
35 1.7613 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1518 2.00000
2 -23.9269 2.00000
3 -23.5884 2.00000
4 -23.2704 2.00000
5 -14.0900 2.00000
6 -13.3970 2.00000
7 -12.4984 2.00000
8 -11.4527 2.00000
9 -10.4195 2.00000
10 -9.8451 2.00000
11 -9.3301 2.00000
12 -9.2943 2.00000
13 -8.7879 2.00000
14 -8.6878 2.00000
15 -8.3787 2.00000
16 -8.0613 2.00000
17 -7.8276 2.00000
18 -7.2634 2.00000
19 -7.1723 2.00000
20 -7.0969 2.00000
21 -6.6862 2.00000
22 -6.3811 2.00001
23 -6.1764 2.00254
24 -5.8803 2.04988
25 -5.8299 1.95008
26 -0.0184 0.00000
27 0.2277 0.00000
28 0.5498 0.00000
29 0.6945 0.00000
30 0.7199 0.00000
31 1.2455 0.00000
32 1.3517 0.00000
33 1.4411 0.00000
34 1.5993 0.00000
35 1.6638 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1517 2.00000
2 -23.9269 2.00000
3 -23.5885 2.00000
4 -23.2705 2.00000
5 -14.0895 2.00000
6 -13.3971 2.00000
7 -12.4996 2.00000
8 -11.4529 2.00000
9 -10.4130 2.00000
10 -9.8477 2.00000
11 -9.3373 2.00000
12 -9.2948 2.00000
13 -8.7866 2.00000
14 -8.6797 2.00000
15 -8.3805 2.00000
16 -8.0623 2.00000
17 -7.8323 2.00000
18 -7.2578 2.00000
19 -7.1749 2.00000
20 -7.0984 2.00000
21 -6.6861 2.00000
22 -6.3790 2.00001
23 -6.1801 2.00235
24 -5.8772 2.04654
25 -5.8298 1.94967
26 0.1897 0.00000
27 0.3223 0.00000
28 0.5265 0.00000
29 0.5706 0.00000
30 0.8310 0.00000
31 1.0272 0.00000
32 1.1971 0.00000
33 1.3790 0.00000
34 1.4315 0.00000
35 1.7194 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1516 2.00000
2 -23.9270 2.00000
3 -23.5884 2.00000
4 -23.2704 2.00000
5 -14.0895 2.00000
6 -13.3970 2.00000
7 -12.4998 2.00000
8 -11.4527 2.00000
9 -10.4145 2.00000
10 -9.8475 2.00000
11 -9.3361 2.00000
12 -9.2939 2.00000
13 -8.7869 2.00000
14 -8.6814 2.00000
15 -8.3803 2.00000
16 -8.0625 2.00000
17 -7.8319 2.00000
18 -7.2585 2.00000
19 -7.1747 2.00000
20 -7.0973 2.00000
21 -6.6855 2.00000
22 -6.3770 2.00001
23 -6.1802 2.00234
24 -5.8810 2.05062
25 -5.8262 1.93844
26 0.0230 0.00000
27 0.3197 0.00000
28 0.5095 0.00000
29 0.6997 0.00000
30 0.8539 0.00000
31 0.9850 0.00000
32 1.2970 0.00000
33 1.4378 0.00000
34 1.5326 0.00000
35 1.6316 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1519 2.00000
2 -23.9269 2.00000
3 -23.5882 2.00000
4 -23.2704 2.00000
5 -14.0900 2.00000
6 -13.3970 2.00000
7 -12.4985 2.00000
8 -11.4529 2.00000
9 -10.4177 2.00000
10 -9.8457 2.00000
11 -9.3313 2.00000
12 -9.2956 2.00000
13 -8.7873 2.00000
14 -8.6857 2.00000
15 -8.3787 2.00000
16 -8.0620 2.00000
17 -7.8278 2.00000
18 -7.2622 2.00000
19 -7.1719 2.00000
20 -7.0982 2.00000
21 -6.6864 2.00000
22 -6.3825 2.00001
23 -6.1766 2.00253
24 -5.8763 2.04541
25 -5.8345 1.96368
26 0.1180 0.00000
27 0.2825 0.00000
28 0.5540 0.00000
29 0.6770 0.00000
30 0.9415 0.00000
31 0.9595 0.00000
32 1.2283 0.00000
33 1.3586 0.00000
34 1.5134 0.00000
35 1.6417 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1512 2.00000
2 -23.9266 2.00000
3 -23.5880 2.00000
4 -23.2701 2.00000
5 -14.0894 2.00000
6 -13.3968 2.00000
7 -12.4995 2.00000
8 -11.4526 2.00000
9 -10.4125 2.00000
10 -9.8477 2.00000
11 -9.3368 2.00000
12 -9.2949 2.00000
13 -8.7859 2.00000
14 -8.6792 2.00000
15 -8.3799 2.00000
16 -8.0628 2.00000
17 -7.8318 2.00000
18 -7.2568 2.00000
19 -7.1737 2.00000
20 -7.0982 2.00000
21 -6.6854 2.00000
22 -6.3780 2.00001
23 -6.1799 2.00235
24 -5.8764 2.04563
25 -5.8300 1.95038
26 0.1720 0.00000
27 0.3649 0.00000
28 0.5800 0.00000
29 0.5975 0.00000
30 0.8854 0.00000
31 1.0676 0.00000
32 1.1640 0.00000
33 1.3361 0.00000
34 1.4960 0.00000
35 1.6303 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.675 -16.755 -0.032 -0.019 0.005 0.041 0.024 -0.006
-16.755 20.559 0.041 0.024 -0.006 -0.052 -0.030 0.008
-0.032 0.041 -10.244 0.020 -0.053 12.653 -0.027 0.071
-0.019 0.024 0.020 -10.238 0.058 -0.027 12.645 -0.078
0.005 -0.006 -0.053 0.058 -10.332 0.071 -0.078 12.771
0.041 -0.052 12.653 -0.027 0.071 -15.548 0.036 -0.095
0.024 -0.030 -0.027 12.645 -0.078 0.036 -15.537 0.104
-0.006 0.008 0.071 -0.078 12.771 -0.095 0.104 -15.706
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.112 0.063 -0.016 0.045 0.026 -0.007
0.578 0.139 0.104 0.061 -0.015 0.020 0.012 -0.003
0.112 0.104 2.283 -0.044 0.107 0.289 -0.028 0.073
0.063 0.061 -0.044 2.280 -0.116 -0.028 0.281 -0.080
-0.016 -0.015 0.107 -0.116 2.465 0.073 -0.080 0.410
0.045 0.020 0.289 -0.028 0.073 0.041 -0.008 0.021
0.026 0.012 -0.028 0.281 -0.080 -0.008 0.040 -0.022
-0.007 -0.003 0.073 -0.080 0.410 0.021 -0.022 0.077
------------------------ 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 208.24498 1028.29357 -323.39228 -40.23091 -149.95209 -592.38534
Hartree 955.21520 1426.22860 505.56183 -18.05187 -94.31856 -430.75194
E(xc) -204.35055 -203.40414 -204.50244 -0.10860 -0.17306 -0.34393
Local -1751.46644 -2997.62592 -776.20272 48.11984 236.39626 1012.09410
n-local 15.90233 15.64024 16.35728 -0.58398 -0.06500 0.58308
augment 7.88056 6.13419 8.06352 0.72198 0.39190 0.32397
Kinetic 757.82101 714.61374 763.46784 9.94829 7.47214 10.28705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2198619 -2.5866701 -3.1139044 -0.1852549 -0.2484164 -0.1930012
in kB -5.1587898 -4.1443042 -4.9890271 -0.2968111 -0.3980071 -0.3092221
external PRESSURE = -4.7640403 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.164E+03 0.639E+02 0.483E+02 -.177E+03 -.717E+02 -.197E+01 0.132E+02 0.782E+01 0.221E-03 -.102E-02 -.270E-03
-.517E+02 -.596E+02 0.797E+02 0.380E+02 0.589E+02 -.809E+02 0.137E+02 0.702E+00 0.112E+01 0.380E-03 -.206E-03 0.686E-04
0.674E+02 0.825E+02 -.163E+03 -.658E+02 -.896E+02 0.178E+03 -.164E+01 0.713E+01 -.155E+02 -.820E-04 -.320E-03 0.176E-03
0.610E+02 -.120E+03 0.690E+02 -.349E+02 0.101E+03 -.894E+02 -.261E+02 0.181E+02 0.207E+02 0.288E-03 -.375E-03 0.387E-03
0.876E+02 0.152E+03 0.437E+01 -.900E+02 -.155E+03 -.483E+01 0.237E+01 0.286E+01 0.463E+00 0.136E-03 -.281E-03 -.260E-04
-.158E+03 0.683E+02 0.387E+02 0.162E+03 -.691E+02 -.393E+02 -.377E+01 0.601E+00 0.582E+00 0.220E-03 -.825E-03 0.718E-04
0.768E+02 -.714E+02 -.153E+03 -.777E+02 0.737E+02 0.155E+03 0.850E+00 -.234E+01 -.218E+01 0.431E-04 -.669E-04 -.144E-03
-.518E+02 -.145E+03 0.458E+02 0.520E+02 0.148E+03 -.466E+02 -.221E+00 -.354E+01 0.801E+00 0.766E-05 0.641E-03 -.624E-04
0.277E+01 0.446E+02 -.246E+02 -.242E+01 -.472E+02 0.263E+02 -.358E+00 0.265E+01 -.169E+01 0.495E-05 -.912E-04 -.305E-05
0.402E+02 0.203E+02 0.307E+02 -.425E+02 -.205E+02 -.329E+02 0.230E+01 0.254E+00 0.215E+01 -.495E-05 -.664E-04 -.198E-04
-.283E+02 0.226E+02 0.410E+02 0.295E+02 -.238E+02 -.437E+02 -.115E+01 0.123E+01 0.269E+01 0.372E-04 -.147E-03 -.704E-05
-.432E+02 0.882E+01 -.275E+02 0.453E+02 -.891E+01 0.298E+02 -.216E+01 0.886E-01 -.226E+01 0.502E-04 -.753E-04 -.196E-05
0.439E+02 -.846E+01 -.257E+02 -.466E+02 0.860E+01 0.266E+02 0.292E+01 -.193E+00 -.926E+00 -.644E-04 -.383E-04 0.376E-04
-.175E+02 -.218E+02 -.440E+02 0.194E+02 0.228E+02 0.462E+02 -.200E+01 -.108E+01 -.218E+01 0.348E-04 0.393E-04 0.387E-04
0.179E+02 -.353E+02 0.753E+01 -.208E+02 0.368E+02 -.694E+01 0.280E+01 -.139E+01 -.566E+00 0.968E-05 0.139E-03 0.104E-04
-.156E+02 -.190E+02 0.394E+02 0.166E+02 0.196E+02 -.425E+02 -.878E+00 -.576E+00 0.295E+01 0.840E-05 0.110E-03 -.364E-04
-.319E+02 -.252E+02 -.178E+02 0.341E+02 0.262E+02 0.198E+02 -.217E+01 -.101E+01 -.192E+01 -.437E-04 0.630E-04 -.132E-04
0.595E+02 -.880E+02 0.221E+02 -.641E+02 0.952E+02 -.239E+02 0.443E+01 -.698E+01 0.176E+01 0.155E-03 -.125E-03 0.883E-04
-----------------------------------------------------------------------------------------------
0.130E+02 -.298E+02 -.138E+02 -.284E-13 0.000E+00 0.711E-14 -.130E+02 0.298E+02 0.138E+02 0.140E-02 -.265E-02 0.295E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65334 2.56179 4.87900 -0.040365 0.038318 0.091542
5.48763 5.02762 4.19705 -0.019706 0.041608 -0.039068
2.90581 3.48965 6.76345 -0.048664 0.064951 0.032866
2.69767 5.85243 5.60171 0.003950 -0.222203 0.247347
3.25503 2.29275 5.69767 0.036877 0.050767 0.006831
5.93435 3.48633 4.44781 0.105005 -0.217380 0.010054
2.48924 5.05671 7.04542 0.003660 -0.047175 -0.132106
5.69862 6.64370 3.99592 0.021501 -0.005334 0.028947
3.41970 1.04145 6.48931 -0.006279 0.030444 -0.035900
2.16647 2.16811 4.68883 -0.020465 -0.004105 0.014978
6.47673 2.91199 3.18798 -0.001570 -0.008295 -0.037587
6.96109 3.44567 5.52982 -0.025468 -0.005504 0.033861
1.05838 5.15661 7.49912 0.213622 -0.052223 -0.047727
3.43205 5.57229 8.08144 -0.092771 -0.021045 -0.033738
4.40692 7.32087 4.25025 -0.017169 0.138290 0.021176
6.12199 6.91496 2.59810 0.076787 0.018236 -0.130005
6.75724 7.13561 4.93001 -0.037474 0.019945 0.007119
2.17862 6.64666 5.42769 -0.151471 0.180704 -0.038589
-----------------------------------------------------------------------------------
total drift: 0.028216 -0.003763 0.006021
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3076794963 eV
energy without entropy= -90.3329459269 energy(sigma->0) = -90.31610164
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.217
2 1.231 2.988 0.004 4.223
3 1.233 2.978 0.005 4.216
4 1.244 2.950 0.010 4.205
5 0.669 0.953 0.308 1.930
6 0.668 0.963 0.319 1.950
7 0.672 0.951 0.294 1.917
8 0.687 0.983 0.207 1.877
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.16 15.76 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 162.098
User time (sec): 160.746
System time (sec): 1.352
Elapsed time (sec): 162.323
Maximum memory used (kb): 891744.
Average memory used (kb): N/A
Minor page faults: 157934
Major page faults: 0
Voluntary context switches: 4083