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 2023.05.24 00:08:36
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 250
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE 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 0.517 0.571 0.344- 8 1.95 11 1.98 19 2.03 12 2.10 7 2.32 2 3.14 3 3.36
2 0.659 0.549 0.510- 10 1.96 9 1.98 12 2.01 7 2.03 1 3.14
3 0.157 0.017 0.451- 8 1.97 12 2.01 7 2.02 9 2.11 10 2.19 1 3.36
4 0.871 0.909 0.046- 16 2.03 13 2.05 15 2.05 18 2.09 14 2.14 17 2.19
5 0.370 0.411 0.980- 18 1.97 14 1.97 13 2.03 16 2.03 6 3.12
6 0.327 0.371 0.149- 19 1.89 15 1.99 16 2.08 13 2.09 17 2.12 5 3.12
7 0.806 0.793 0.428- 3 2.02 2 2.03 1 2.32
8 0.288 0.911 0.353- 1 1.95 3 1.97
9 0.366 0.826 0.539- 2 1.98 3 2.11
10 0.939 0.260 0.535- 2 1.96 3 2.19
11 0.842 0.309 0.349- 22 0.95 1 1.98
12 0.385 0.374 0.440- 2 2.01 3 2.01 1 2.10
13 0.547 0.189 0.063- 5 2.03 4 2.05 6 2.09
14 0.086 0.117 0.959- 5 1.97 4 2.14
15 0.030 0.075 0.141- 6 1.99 4 2.05
16 0.137 0.578 0.062- 5 2.03 4 2.03 6 2.08
17 0.629 0.692 0.131- 21 0.98 6 2.12 4 2.19
18 0.661 0.698 0.962- 5 1.97 4 2.09
19 0.337 0.416 0.252- 6 1.89 1 2.03
20 0.907 0.870 0.240-
21 0.716 0.808 0.169- 17 0.98
22 0.978 0.411 0.322- 11 0.95
23 0.849 0.709 0.242-
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.516885850 0.570835140 0.343673410
0.658618330 0.549003880 0.510337530
0.157045270 0.017181620 0.451255880
0.870534810 0.909067980 0.046242210
0.369774330 0.410758210 0.980210050
0.326883610 0.370504720 0.149438590
0.805839750 0.793200960 0.427920550
0.288250900 0.910865940 0.353096330
0.366233200 0.825723040 0.539483790
0.938746220 0.259754510 0.535436350
0.841854730 0.308857270 0.349371480
0.384682420 0.373907830 0.440327030
0.546865130 0.188773690 0.062694730
0.085786110 0.116836610 0.959241100
0.030071840 0.075140300 0.141027510
0.137017850 0.578253040 0.062221440
0.629102840 0.692213400 0.131308390
0.660502070 0.698485420 0.962003370
0.337311270 0.415822860 0.251738650
0.907209580 0.869769070 0.240432120
0.715798990 0.808249140 0.169342190
0.978213570 0.411292980 0.321972550
0.849470540 0.708808040 0.241508580
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 100
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 13 4
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 166.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 17.93 120.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.208836 2.284368 19.881975 1.461284
Thomas-Fermi vector in A = 2.344431
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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.51688585 0.57083514 0.34367341
0.65861833 0.54900388 0.51033753
0.15704527 0.01718162 0.45125588
0.87053481 0.90906798 0.04624221
0.36977433 0.41075821 0.98021005
0.32688361 0.37050472 0.14943859
0.80583975 0.79320096 0.42792055
0.28825090 0.91086594 0.35309633
0.36623320 0.82572304 0.53948379
0.93874622 0.25975451 0.53543635
0.84185473 0.30885727 0.34937148
0.38468242 0.37390783 0.44032703
0.54686513 0.18877369 0.06269473
0.08578611 0.11683661 0.95924110
0.03007184 0.07514030 0.14102751
0.13701785 0.57825304 0.06222144
0.62910284 0.69221340 0.13130839
0.66050207 0.69848542 0.96200337
0.33731127 0.41582286 0.25173865
0.90720958 0.86976907 0.24043212
0.71579899 0.80824914 0.16934219
0.97821357 0.41129298 0.32197255
0.84947054 0.70880804 0.24150858
position of ions in cartesian coordinates (Angst):
2.44862783 2.70420018 6.31422908
3.12005286 2.60077961 9.37630896
0.74396585 0.08139397 8.29081598
4.12395844 4.30650047 0.84959703
1.75172084 1.94587255 18.00916400
1.54853592 1.75518089 2.74559935
3.81748047 3.75760711 7.86208156
1.36552234 4.31501789 6.48735413
1.73494555 3.91167299 9.91180620
4.44709431 1.23052725 9.83744355
3.98809316 1.46314028 6.41891835
1.82234449 1.77130235 8.09002284
2.59064777 0.89427194 1.15187523
0.40639197 0.55348657 17.62390651
0.14245843 0.35595989 2.59106459
0.64909055 2.73934078 1.14317958
2.98023001 3.27920177 2.41249754
3.12897664 3.30891403 17.67465704
1.59793456 1.96986516 4.62513380
4.29769673 4.12033092 4.41740164
3.39093308 3.82889440 3.11128341
4.63406180 1.94840590 5.91552439
4.02417131 3.35781506 4.43717918
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 87183. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3232. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 166.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 2739 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2474019E+04 (-0.6407081E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21789.09743227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.88253538
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00993444
eigenvalues EBANDS = 589.19034764
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2474.01909920 eV
energy without entropy = 2474.02903364 energy(sigma->0) = 2474.02241068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2106677E+04 (-0.2030362E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21789.09743227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.88253538
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01846237
eigenvalues EBANDS = -1517.47825685
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.34196677 eV
energy without entropy = 367.36042914 energy(sigma->0) = 367.34812090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4703633E+03 (-0.4563603E+03)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21789.09743227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.88253538
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01440303
eigenvalues EBANDS = -1987.87439991
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.02131088 eV
energy without entropy = -103.03571392 energy(sigma->0) = -103.02611189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4327578E+02 (-0.4257944E+02)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21789.09743227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.88253538
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.03763536
eigenvalues EBANDS = -2031.17341318
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.29709183 eV
energy without entropy = -146.33472719 energy(sigma->0) = -146.30963695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1682071E+01 (-0.1674789E+01)
number of electron 165.9999832 magnetization
augmentation part 56.4362225 magnetization
Broyden mixing:
rms(total) = 0.28902E+01 rms(broyden)= 0.28876E+01
rms(prec ) = 0.32081E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21789.09743227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.88253538
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.03635701
eigenvalues EBANDS = -2032.85420588
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.97916288 eV
energy without entropy = -148.01551988 energy(sigma->0) = -147.99128188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2338630E+02 (-0.8557114E+01)
number of electron 165.9999863 magnetization
augmentation part 53.5719651 magnetization
Broyden mixing:
rms(total) = 0.11030E+01 rms(broyden)= 0.11005E+01
rms(prec ) = 0.11422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21964.37200303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.84972752
PAW double counting = 16198.69429690 -16430.29021692
entropy T*S EENTRO = 0.01619906
eigenvalues EBANDS = -1863.34893776
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.59286663 eV
energy without entropy = -124.60906569 energy(sigma->0) = -124.59826632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2428294E+00 (-0.1106925E+01)
number of electron 165.9999859 magnetization
augmentation part 53.6387255 magnetization
Broyden mixing:
rms(total) = 0.68565E+00 rms(broyden)= 0.68554E+00
rms(prec ) = 0.71310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
1.1155 1.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21965.79756629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.40808726
PAW double counting = 17757.74886634 -17993.77403351
entropy T*S EENTRO = 0.01755152
eigenvalues EBANDS = -1857.29666898
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.83569606 eV
energy without entropy = -124.85324758 energy(sigma->0) = -124.84154657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2273769E+00 (-0.1517084E+00)
number of electron 165.9999858 magnetization
augmentation part 53.7545654 magnetization
Broyden mixing:
rms(total) = 0.20769E+00 rms(broyden)= 0.20752E+00
rms(prec ) = 0.23346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
2.2563 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21957.56085390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.76692730
PAW double counting = 19284.02102234 -19527.03381392
entropy T*S EENTRO = 0.02827249
eigenvalues EBANDS = -1857.68794110
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.60831919 eV
energy without entropy = -124.63659168 energy(sigma->0) = -124.61774336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.5106501E-01 (-0.4286609E-01)
number of electron 165.9999859 magnetization
augmentation part 53.6770400 magnetization
Broyden mixing:
rms(total) = 0.69745E-01 rms(broyden)= 0.69615E-01
rms(prec ) = 0.82694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.3510 0.9826 0.9826 0.7020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21970.71294991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.33380590
PAW double counting = 19879.61273349 -20124.42604156
entropy T*S EENTRO = 0.02530854
eigenvalues EBANDS = -1843.24817823
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55725418 eV
energy without entropy = -124.58256273 energy(sigma->0) = -124.56569036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3315277E-02 (-0.9940143E-02)
number of electron 165.9999859 magnetization
augmentation part 53.6331958 magnetization
Broyden mixing:
rms(total) = 0.49182E-01 rms(broyden)= 0.49023E-01
rms(prec ) = 0.59023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
2.3362 0.9977 0.9977 0.6471 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21974.85523660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.52667468
PAW double counting = 19938.33670152 -20183.47489802
entropy T*S EENTRO = 0.03442313
eigenvalues EBANDS = -1838.97967121
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55393891 eV
energy without entropy = -124.58836204 energy(sigma->0) = -124.56541328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2458187E-02 (-0.3102958E-02)
number of electron 165.9999858 magnetization
augmentation part 53.6289184 magnetization
Broyden mixing:
rms(total) = 0.41557E-01 rms(broyden)= 0.41400E-01
rms(prec ) = 0.51527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
2.3030 1.3383 0.9084 0.8046 0.8046 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21976.72268879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.53166405
PAW double counting = 19930.81551978 -20176.13434893
entropy T*S EENTRO = 0.03430848
eigenvalues EBANDS = -1836.93891927
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55639709 eV
energy without entropy = -124.59070557 energy(sigma->0) = -124.56783325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.8087666E-03 (-0.9123295E-03)
number of electron 165.9999859 magnetization
augmentation part 53.6245517 magnetization
Broyden mixing:
rms(total) = 0.20433E-01 rms(broyden)= 0.20373E-01
rms(prec ) = 0.24999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
2.2869 2.2869 0.9608 0.9608 0.7956 0.7956 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21978.54437735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.55027800
PAW double counting = 19915.87745661 -20161.42864722
entropy T*S EENTRO = 0.03601888
eigenvalues EBANDS = -1834.90438483
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55558833 eV
energy without entropy = -124.59160721 energy(sigma->0) = -124.56759462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.8419125E-03 (-0.3323695E-03)
number of electron 165.9999859 magnetization
augmentation part 53.6292510 magnetization
Broyden mixing:
rms(total) = 0.70233E-02 rms(broyden)= 0.70042E-02
rms(prec ) = 0.11456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
2.4153 2.4153 1.0512 0.9964 0.9964 0.7734 0.7734 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21981.78285946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.54195661
PAW double counting = 19906.76000634 -20152.63008157
entropy T*S EENTRO = 0.03618948
eigenvalues EBANDS = -1831.33970923
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55643024 eV
energy without entropy = -124.59261972 energy(sigma->0) = -124.56849340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4311919E-03 (-0.7662446E-04)
number of electron 165.9999859 magnetization
augmentation part 53.6293729 magnetization
Broyden mixing:
rms(total) = 0.42088E-02 rms(broyden)= 0.42060E-02
rms(prec ) = 0.77144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
2.5126 2.3492 1.4483 1.0092 0.9564 0.9564 0.7971 0.7971 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21983.79490651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.55483683
PAW double counting = 19901.90597276 -20147.81228874
entropy T*S EENTRO = 0.03633432
eigenvalues EBANDS = -1829.30487768
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55686143 eV
energy without entropy = -124.59319575 energy(sigma->0) = -124.56897287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.4538390E-03 (-0.2027191E-04)
number of electron 165.9999859 magnetization
augmentation part 53.6298879 magnetization
Broyden mixing:
rms(total) = 0.26406E-02 rms(broyden)= 0.26393E-02
rms(prec ) = 0.52352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
2.9459 2.3561 2.3561 0.9778 0.9778 0.9437 0.9437 0.7886 0.7886 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21985.65796549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.56460476
PAW double counting = 19898.54574420 -20144.43391223
entropy T*S EENTRO = 0.03635210
eigenvalues EBANDS = -1827.47020622
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55731527 eV
energy without entropy = -124.59366737 energy(sigma->0) = -124.56943264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.7152333E-03 (-0.1899864E-04)
number of electron 165.9999859 magnetization
augmentation part 53.6296352 magnetization
Broyden mixing:
rms(total) = 0.20881E-02 rms(broyden)= 0.20836E-02
rms(prec ) = 0.30682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
3.4866 2.4270 1.9857 1.5874 0.9819 0.9819 0.9523 0.9523 0.7985 0.7985
0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21988.08143942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.58106634
PAW double counting = 19895.31099599 -20141.15792975
entropy T*S EENTRO = 0.03638388
eigenvalues EBANDS = -1825.10517514
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55803050 eV
energy without entropy = -124.59441438 energy(sigma->0) = -124.57015846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.3844435E-03 (-0.5549670E-05)
number of electron 165.9999858 magnetization
augmentation part 53.6294075 magnetization
Broyden mixing:
rms(total) = 0.13186E-02 rms(broyden)= 0.13095E-02
rms(prec ) = 0.19641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
4.1705 2.4863 2.3638 1.5391 1.3397 0.8039 0.8039 0.9801 0.9801 0.8706
0.8706 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21989.03816567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.58572928
PAW double counting = 19895.18992748 -20141.02953019
entropy T*S EENTRO = 0.03640229
eigenvalues EBANDS = -1824.16084574
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55841495 eV
energy without entropy = -124.59481724 energy(sigma->0) = -124.57054904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1943365E-03 (-0.2812446E-05)
number of electron 165.9999859 magnetization
augmentation part 53.6295923 magnetization
Broyden mixing:
rms(total) = 0.87278E-03 rms(broyden)= 0.86642E-03
rms(prec ) = 0.10964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
5.1261 2.6294 2.2492 2.2492 0.3212 0.7969 0.7969 0.9502 0.9502 1.0024
1.0024 0.9913 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21989.56119874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.58715675
PAW double counting = 19896.42169474 -20142.24839096
entropy T*S EENTRO = 0.03629750
eigenvalues EBANDS = -1823.65223617
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55860928 eV
energy without entropy = -124.59490679 energy(sigma->0) = -124.57070845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6397888E-04 (-0.1221697E-05)
number of electron 165.9999859 magnetization
augmentation part 53.6297261 magnetization
Broyden mixing:
rms(total) = 0.34539E-03 rms(broyden)= 0.34374E-03
rms(prec ) = 0.42581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5915
6.0473 2.8348 2.3931 2.0922 0.3212 1.2077 1.0834 1.0834 0.7970 0.7970
0.9475 0.9475 0.8643 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21989.78233826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.58720027
PAW double counting = 19896.79878176 -20142.62491245
entropy T*S EENTRO = 0.03632536
eigenvalues EBANDS = -1823.43179754
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55867326 eV
energy without entropy = -124.59499862 energy(sigma->0) = -124.57078172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1500575E-04 (-0.4557251E-06)
number of electron 165.9999859 magnetization
augmentation part 53.6297205 magnetization
Broyden mixing:
rms(total) = 0.17636E-03 rms(broyden)= 0.17574E-03
rms(prec ) = 0.22924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6060
6.5433 2.9486 2.4351 1.8408 1.8408 0.3212 1.0241 1.0241 0.9601 0.9601
0.7948 0.7948 0.9324 0.9324 0.7374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21989.86074924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.58765977
PAW double counting = 19897.06921670 -20142.89329703
entropy T*S EENTRO = 0.03633982
eigenvalues EBANDS = -1823.35592589
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55868827 eV
energy without entropy = -124.59502809 energy(sigma->0) = -124.57080154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3397603E-05 (-0.1737726E-06)
number of electron 165.9999859 magnetization
augmentation part 53.6297205 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 5860.53455040
-Hartree energ DENC = -21989.88308260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.58780845
PAW double counting = 19897.13229837 -20142.95657901
entropy T*S EENTRO = 0.03633716
eigenvalues EBANDS = -1823.33354163
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55869166 eV
energy without entropy = -124.59502883 energy(sigma->0) = -124.57080405
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-105.7173 2-105.5577 3-105.3484 4-105.0842 5-105.6285
6-105.4205 7 -73.6589 8 -73.3890 9 -73.3186 10 -73.2764
11 -74.0522 12 -74.2305 13 -73.7854 14 -73.2574 15 -72.8471
16 -73.8037 17 -73.8673 18 -73.3826 19 -73.5995 20 -35.5213
21 -38.0366 22 -38.4656 23 -35.6029
E-fermi : 0.3966 XC(G=0): -7.5035 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9165 2.00000
2 -20.7637 2.00000
3 -20.6774 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 318.36064 318.36064 318.36064
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-.224E+02 -.246E+02 0.250E+04 0.217E+02 0.236E+02 -.249E+04 0.560E+00 0.929E+00 -.651E+01 -.456E-03 -.396E-03 0.604E-02
-.114E+02 0.248E+02 0.218E+03 0.746E+01 -.276E+02 -.219E+03 0.396E+01 0.289E+01 -.131E+01 -.599E-03 -.411E-03 -.629E-02
-.125E+02 -.654E+02 -.450E+03 0.782E+01 0.704E+02 0.438E+03 0.420E+01 -.533E+01 0.132E+02 -.168E-04 -.122E-03 -.146E-02
0.559E+02 -.968E+02 -.125E+02 -.641E+02 0.112E+03 -.673E+01 0.858E+01 -.159E+02 0.183E+02 0.438E-04 0.613E-04 -.164E-02
0.535E+02 -.591E+02 -.119E+04 -.626E+02 0.684E+02 0.121E+04 0.888E+01 -.907E+01 -.227E+02 0.204E-03 -.128E-03 0.800E-03
-.478E+02 0.551E+02 -.114E+04 0.598E+02 -.657E+02 0.116E+04 -.122E+02 0.105E+02 -.196E+02 -.675E-04 0.129E-03 0.729E-03
-.836E+02 0.138E+03 -.136E+03 0.725E+02 -.171E+03 0.154E+03 0.107E+02 0.322E+02 -.181E+02 -.335E-03 -.335E-04 -.146E-02
0.645E+02 0.298E+02 -.608E+03 -.714E+02 -.279E+02 0.608E+03 0.679E+01 -.148E+01 -.966E+00 0.286E-03 -.118E-03 -.158E-02
-.474E+02 0.564E+02 0.531E+03 0.487E+02 -.616E+02 -.527E+03 -.134E+01 0.536E+01 -.442E+01 0.885E-04 0.710E-04 0.146E-03
0.558E+02 0.607E+02 0.117E+04 -.657E+02 -.717E+02 -.118E+04 0.981E+01 0.109E+02 0.191E+02 -.686E-04 -.821E-04 0.175E-02
0.591E+02 0.564E+02 0.204E+02 -.675E+02 -.647E+02 -.740E+01 0.858E+01 0.848E+01 -.124E+02 0.172E-03 0.537E-04 -.221E-02
0.650E+02 -.383E+02 0.537E+03 -.711E+02 0.374E+02 -.533E+03 0.628E+01 0.941E+00 -.437E+01 0.213E-04 0.530E-04 0.169E-03
-.215E+02 -.264E+02 0.139E+03 0.121E+02 0.134E+02 -.159E+03 0.934E+01 0.130E+02 0.202E+02 -.334E-03 -.434E-03 -.231E-02
-.484E+02 -.487E+02 0.116E+04 0.589E+02 0.589E+02 -.118E+04 -.108E+02 -.104E+02 0.194E+02 0.104E-03 0.122E-03 0.178E-02
0.599E+02 0.430E+02 -.576E+02 -.688E+02 -.495E+02 0.679E+02 0.904E+01 0.688E+01 -.852E+01 -.262E-04 0.503E-04 -.238E-02
-.560E+01 -.197E+02 -.894E+01 0.701E+01 0.227E+02 0.925E+01 -.172E+01 -.414E+01 0.650E-01 0.590E-04 0.369E-04 -.461E-03
-.240E+02 -.399E+02 -.536E+02 0.271E+02 0.442E+02 0.595E+02 -.342E+01 -.455E+01 -.557E+01 0.835E-05 -.356E-04 -.536E-03
-.478E+02 -.295E+02 0.298E+02 0.554E+02 0.340E+02 -.357E+02 -.610E+01 -.433E+01 0.474E+01 -.416E-04 -.384E-04 -.266E-03
-.352E+01 0.505E+01 -.185E+01 0.292E+01 -.784E+01 0.222E+01 0.112E+01 0.402E+01 0.200E-01 0.213E-04 -.174E-04 -.423E-03
-----------------------------------------------------------------------------------------------
-.502E+02 -.413E+02 0.660E+01 -.635E-13 0.135E-12 0.154E-11 0.502E+02 0.413E+02 -.663E+01 -.124E-03 -.854E-03 -.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.44863 2.70420 6.31423 -0.031074 -0.105132 -0.193858
3.12005 2.60078 9.37631 0.444366 -0.028335 0.775549
0.74397 0.08139 8.29082 -0.751476 0.419147 1.683590
4.12396 4.30650 0.84960 0.089884 0.264098 -0.107987
1.75172 1.94587 18.00916 -0.090774 -0.082189 0.048414
1.54854 1.75518 2.74560 0.056139 0.063271 -1.559580
3.81748 3.75761 7.86208 -0.472641 -0.361632 0.480116
1.36552 4.31502 6.48735 0.416296 -0.429846 -0.920818
1.73495 3.91167 9.91181 -0.252608 0.263746 -0.177129
4.44709 1.23053 9.83744 -0.233040 -0.089696 -0.322420
3.98809 1.46314 6.41892 -0.504423 -0.766221 0.269795
1.82234 1.77130 8.09002 -0.079877 0.393094 -0.979843
2.59065 0.89427 1.15188 -0.005466 0.174571 -0.246060
0.40639 0.55349 17.62391 -0.110595 -0.101743 -0.241825
0.14246 0.35596 2.59106 0.183644 0.157666 0.518946
0.64909 2.73934 1.14318 0.114605 0.081616 -0.316612
2.98023 3.27920 2.41250 -0.009880 -0.073323 -0.092059
3.12898 3.30891 17.67466 -0.239824 -0.185205 -0.404480
1.59793 1.96987 4.62513 0.071688 0.379801 1.812348
4.29770 4.12033 4.41740 -0.306610 -1.141879 0.368840
3.39093 3.82889 3.11128 -0.259120 -0.264007 0.295714
4.63406 1.94841 5.91552 1.449527 0.203312 -1.085853
4.02417 3.35782 4.43718 0.521260 1.228888 0.395213
-----------------------------------------------------------------------------------
total drift: -0.006615 0.009621 -0.047312
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -124.5586916643 eV
energy without entropy= -124.5950288285 energy(sigma->0) = -124.57080405
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.835 0.880 10.157 11.872
2 0.875 0.923 10.132 11.930
3 0.802 0.870 10.166 11.838
4 0.776 0.854 10.182 11.812
5 0.877 0.906 10.122 11.905
6 0.807 0.901 10.187 11.895
7 1.268 2.832 0.004 4.103
8 1.274 2.816 0.005 4.094
9 1.277 2.765 0.004 4.046
10 1.279 2.753 0.004 4.036
11 1.267 2.887 0.011 4.166
12 1.259 2.876 0.004 4.139
13 1.260 2.866 0.004 4.129
14 1.275 2.766 0.003 4.044
15 1.266 2.816 0.003 4.085
16 1.260 2.869 0.004 4.133
17 1.251 2.917 0.008 4.176
18 1.273 2.776 0.004 4.053
19 1.255 2.846 0.004 4.104
20 0.140 0.001 0.000 0.142
21 0.151 0.006 0.000 0.158
22 0.163 0.007 0.000 0.170
23 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 22.04 42.13 61.01 125.18
total amount of memory used by VASP MPI-rank0 87183. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3232. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 78.703
User time (sec): 63.233
System time (sec): 15.469
Elapsed time (sec): 78.703
Maximum memory used (kb): 550560.
Average memory used (kb): N/A
Minor page faults: 195492
Major page faults: 0
Voluntary context switches: 1131