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 0.625 0.605 0.341- 23 1.73 11 2.02 8 2.04 7 2.17 12 2.21 19 2.36 2 3.24
2 0.578 0.624 0.517- 9 1.98 10 2.00 7 2.01 12 2.03 1 3.24
3 0.072 0.139 0.447- 7 2.03 12 2.04 11 2.08 10 2.13 9 2.22 8 2.32
4 0.837 0.881 0.039- 16 2.03 13 2.03 15 2.10 14 2.15 18 2.17 17 2.28
5 0.328 0.373 0.967- 18 1.97 14 1.98 16 2.03 13 2.04 6 3.19
6 0.304 0.344 0.141- 15 1.98 19 2.04 17 2.07 13 2.12 16 2.13 5 3.19
7 0.788 0.821 0.436- 2 2.01 3 2.03 1 2.17
8 0.304 0.885 0.357- 20 0.98 1 2.04 3 2.32
9 0.282 0.908 0.537- 2 1.98 3 2.22
10 0.879 0.339 0.538- 2 2.00 3 2.13
11 0.921 0.300 0.349- 1 2.02 3 2.08
12 0.413 0.397 0.434- 2 2.03 3 2.04 1 2.21
13 0.513 0.159 0.051- 4 2.03 5 2.04 6 2.12
14 0.038 0.083 0.947- 5 1.98 4 2.15
15 0.004 0.053 0.135- 6 1.98 4 2.10
16 0.116 0.559 0.051- 4 2.03 5 2.03 6 2.13
17 0.610 0.654 0.131- 21 0.98 6 2.07 4 2.28
18 0.619 0.663 0.951- 5 1.97 4 2.17
19 0.347 0.388 0.250- 22 1.02 6 2.04 1 2.36
20 0.157 0.857 0.320- 8 0.98
21 0.689 0.726 0.177- 17 0.98
22 0.173 0.320 0.278- 19 1.02
23 0.804 0.787 0.274- 1 1.73
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)
0.625410550 0.605052530 0.341132150
0.578351690 0.624025620 0.517207830
0.072293110 0.138766970 0.447049670
0.837364100 0.880980190 0.038724210
0.328063550 0.373130620 0.967368060
0.303634280 0.344336640 0.140622820
0.787568520 0.820683870 0.436381910
0.303928540 0.884886140 0.357291520
0.282200440 0.908406510 0.536953530
0.878802400 0.338821520 0.538032640
0.920896320 0.299562710 0.349038120
0.413412780 0.396764270 0.433923370
0.513478920 0.158660350 0.050711590
0.037972330 0.082874870 0.947325830
0.004374800 0.052526850 0.135164600
0.116372180 0.558516310 0.051042750
0.609658560 0.654016680 0.131150840
0.619426620 0.663213890 0.951373600
0.346933800 0.387534810 0.250483690
0.156999320 0.856950180 0.320175900
0.688542560 0.726485530 0.177043310
0.173460170 0.320442660 0.278183200
0.803553700 0.786665620 0.273902730
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)
0.62541055 0.60505253 0.34113215
0.57835169 0.62402562 0.51720783
0.07229311 0.13876697 0.44704967
0.83736410 0.88098019 0.03872421
0.32806355 0.37313062 0.96736806
0.30363428 0.34433664 0.14062282
0.78756852 0.82068387 0.43638191
0.30392854 0.88488614 0.35729152
0.28220044 0.90840651 0.53695353
0.87880240 0.33882152 0.53803264
0.92089632 0.29956271 0.34903812
0.41341278 0.39676427 0.43392337
0.51347892 0.15866035 0.05071159
0.03797233 0.08287487 0.94732583
0.00437480 0.05252685 0.13516460
0.11637218 0.55851631 0.05104275
0.60965856 0.65401668 0.13115084
0.61942662 0.66321389 0.95137360
0.34693380 0.38753481 0.25048369
0.15699932 0.85695018 0.32017590
0.68854256 0.72648553 0.17704331
0.17346017 0.32044266 0.27818320
0.80355370 0.78666562 0.27390273
position of ions in cartesian coordinates (Angst):
2.96273864 2.86629720 6.26753912
2.73980811 2.95617785 9.50253533
0.34247198 0.65737660 8.21353629
3.96681983 4.17344102 0.71147062
1.55412561 1.76762049 17.77322120
1.43839757 1.63121563 2.58362932
3.73092472 3.88780108 8.01754010
1.43979155 4.19194456 6.56443135
1.33685968 4.30336691 9.86531834
4.16312425 1.60508902 9.88514457
4.36253451 1.41910944 6.41279361
1.95844796 1.87957947 7.97236994
2.43248828 0.75161692 0.93171187
0.17988518 0.39260064 17.40499012
0.02072461 0.24883387 2.48334676
0.55128644 2.64584256 0.93779620
2.88811721 3.09825360 2.40960291
2.93439114 3.14182326 17.47935882
1.64351908 1.83585703 4.60207672
0.74374817 4.05960438 5.88251497
3.26181201 3.44155811 3.25277424
0.82172766 1.51802340 5.11099317
3.80665084 3.72664744 5.03234912
--------------------------------------------------------------------------------------------------------
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 87182. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3231. 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 1356
Maximum index for augmentation-charges 2735 (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 : 1096
total energy-change (2. order) : 0.2380040E+04 (-0.6513005E+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 = 4133.54856012
-Hartree energ DENC = -20076.47993829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.88440642
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01130838
eigenvalues EBANDS = 510.57894257
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2380.03969494 eV
energy without entropy = 2380.05100332 energy(sigma->0) = 2380.04346440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2027607E+04 (-0.1953091E+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 = 4133.54856012
-Hartree energ DENC = -20076.47993829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.88440642
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00682480
eigenvalues EBANDS = -1517.04661285
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 352.43227269 eV
energy without entropy = 352.42544789 energy(sigma->0) = 352.42999775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.4584460E+03 (-0.4481555E+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 = 4133.54856012
-Hartree energ DENC = -20076.47993829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.88440642
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00322556
eigenvalues EBANDS = -1975.48897391
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.01368760 eV
energy without entropy = -106.01691317 energy(sigma->0) = -106.01476279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4157681E+02 (-0.4094156E+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 = 4133.54856012
-Hartree energ DENC = -20076.47993829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.88440642
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01124025
eigenvalues EBANDS = -2017.07380157
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.59050057 eV
energy without entropy = -147.60174082 energy(sigma->0) = -147.59424732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1468860E+01 (-0.1461457E+01)
number of electron 165.9999863 magnetization
augmentation part 56.3501367 magnetization
Broyden mixing:
rms(total) = 0.28174E+01 rms(broyden)= 0.28148E+01
rms(prec ) = 0.31352E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20076.47993829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.88440642
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01125136
eigenvalues EBANDS = -2018.54267247
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.05936037 eV
energy without entropy = -149.07061173 energy(sigma->0) = -149.06311082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2257158E+02 (-0.8462421E+01)
number of electron 165.9999889 magnetization
augmentation part 53.5417380 magnetization
Broyden mixing:
rms(total) = 0.10943E+01 rms(broyden)= 0.10918E+01
rms(prec ) = 0.11362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20250.25039308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.60437286
PAW double counting = 16017.81770095 -16248.73293891
entropy T*S EENTRO = 0.00774463
eigenvalues EBANDS = -1851.80634489
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.48778113 eV
energy without entropy = -126.49552577 energy(sigma->0) = -126.49036268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1526268E+00 (-0.1043782E+01)
number of electron 165.9999887 magnetization
augmentation part 53.6305777 magnetization
Broyden mixing:
rms(total) = 0.66740E+00 rms(broyden)= 0.66729E+00
rms(prec ) = 0.69632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
1.1181 1.5202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20250.08320908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.03217075
PAW double counting = 17441.11226610 -17675.58168492
entropy T*S EENTRO = 0.02148950
eigenvalues EBANDS = -1848.01351764
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.64040798 eV
energy without entropy = -126.66189748 energy(sigma->0) = -126.64757115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.2374749E+00 (-0.1362845E+00)
number of electron 165.9999886 magnetization
augmentation part 53.7210703 magnetization
Broyden mixing:
rms(total) = 0.19268E+00 rms(broyden)= 0.19258E+00
rms(prec ) = 0.21383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
2.3034 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20245.77457903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.46791207
PAW double counting = 18763.58974911 -19003.73918136
entropy T*S EENTRO = 0.01633707
eigenvalues EBANDS = -1845.83524827
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.40293311 eV
energy without entropy = -126.41927018 energy(sigma->0) = -126.40837880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.2798391E-01 (-0.1973090E-01)
number of electron 165.9999887 magnetization
augmentation part 53.6052798 magnetization
Broyden mixing:
rms(total) = 0.91496E-01 rms(broyden)= 0.91157E-01
rms(prec ) = 0.12199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
2.2976 0.9332 0.9332 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20259.79057363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.06732814
PAW double counting = 19367.67562314 -19609.69216272
entropy T*S EENTRO = 0.00452119
eigenvalues EBANDS = -1830.51176264
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37494919 eV
energy without entropy = -126.37947039 energy(sigma->0) = -126.37645626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.3957493E-02 (-0.8323095E-02)
number of electron 165.9999886 magnetization
augmentation part 53.6410564 magnetization
Broyden mixing:
rms(total) = 0.65564E-01 rms(broyden)= 0.65185E-01
rms(prec ) = 0.78390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
2.3414 1.0062 1.0062 0.9025 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20261.83408037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.07853484
PAW double counting = 19370.85354359 -19613.10652727
entropy T*S EENTRO = 0.01708022
eigenvalues EBANDS = -1828.25162004
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37099170 eV
energy without entropy = -126.38807192 energy(sigma->0) = -126.37668511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1772374E-02 (-0.3435438E-02)
number of electron 165.9999887 magnetization
augmentation part 53.6132633 magnetization
Broyden mixing:
rms(total) = 0.30747E-01 rms(broyden)= 0.30664E-01
rms(prec ) = 0.37998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
2.3678 1.4819 0.9319 0.9319 0.6435 0.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20265.10823123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.19298372
PAW double counting = 19393.70078987 -19636.18099913
entropy T*S EENTRO = 0.01549132
eigenvalues EBANDS = -1824.86133118
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.36921933 eV
energy without entropy = -126.38471064 energy(sigma->0) = -126.37438310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.7847383E-03 (-0.7605938E-03)
number of electron 165.9999887 magnetization
augmentation part 53.6069387 magnetization
Broyden mixing:
rms(total) = 0.19088E-01 rms(broyden)= 0.19076E-01
rms(prec ) = 0.24835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
2.2883 2.2883 0.9442 0.9442 0.8323 0.6274 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20268.71053645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.22877442
PAW double counting = 19398.61200440 -19641.34428896
entropy T*S EENTRO = 0.01470579
eigenvalues EBANDS = -1821.04274058
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37000406 eV
energy without entropy = -126.38470985 energy(sigma->0) = -126.37490599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.6477931E-03 (-0.2572000E-03)
number of electron 165.9999887 magnetization
augmentation part 53.6089127 magnetization
Broyden mixing:
rms(total) = 0.83693E-02 rms(broyden)= 0.83580E-02
rms(prec ) = 0.13707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.4257 2.4257 0.9874 0.9874 0.8050 0.8050 0.6354 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20271.64096270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.22704402
PAW double counting = 19388.24530490 -19631.17554509
entropy T*S EENTRO = 0.01473811
eigenvalues EBANDS = -1817.91330842
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37065186 eV
energy without entropy = -126.38538997 energy(sigma->0) = -126.37556456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.4824903E-03 (-0.6401148E-04)
number of electron 165.9999887 magnetization
augmentation part 53.6105994 magnetization
Broyden mixing:
rms(total) = 0.49311E-02 rms(broyden)= 0.49257E-02
rms(prec ) = 0.90841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
2.5023 2.4410 1.2450 1.0138 1.0138 0.8438 0.8438 0.5739 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20273.53792396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.22605913
PAW double counting = 19381.68116577 -19624.65020707
entropy T*S EENTRO = 0.01394186
eigenvalues EBANDS = -1815.97624740
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37113435 eV
energy without entropy = -126.38507621 energy(sigma->0) = -126.37578163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.7462340E-03 (-0.3661757E-04)
number of electron 165.9999887 magnetization
augmentation part 53.6097111 magnetization
Broyden mixing:
rms(total) = 0.36156E-02 rms(broyden)= 0.36030E-02
rms(prec ) = 0.63882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
3.1298 2.4531 1.8504 0.9760 0.9760 0.9489 0.9489 0.8153 0.5955 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20275.81565042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.23980578
PAW double counting = 19374.90157397 -19617.83013513
entropy T*S EENTRO = 0.01327288
eigenvalues EBANDS = -1813.75282497
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37188058 eV
energy without entropy = -126.38515346 energy(sigma->0) = -126.37630487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.7721329E-03 (-0.2540598E-04)
number of electron 165.9999887 magnetization
augmentation part 53.6097972 magnetization
Broyden mixing:
rms(total) = 0.24715E-02 rms(broyden)= 0.24706E-02
rms(prec ) = 0.35767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
3.5644 2.4699 2.1742 1.0705 1.0705 1.1019 0.3359 0.8597 0.8597 0.7971
0.5929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20278.27392353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.25555178
PAW double counting = 19369.39291763 -19612.28368322
entropy T*S EENTRO = 0.01340174
eigenvalues EBANDS = -1811.34899443
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37265271 eV
energy without entropy = -126.38605446 energy(sigma->0) = -126.37711996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3992803E-03 (-0.8013243E-05)
number of electron 165.9999887 magnetization
augmentation part 53.6107309 magnetization
Broyden mixing:
rms(total) = 0.15163E-02 rms(broyden)= 0.15091E-02
rms(prec ) = 0.19446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
4.5371 2.5206 2.5206 1.4991 1.1749 0.9811 0.9811 0.8635 0.8635 0.7806
0.5943 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20279.31693491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.26049099
PAW double counting = 19370.88129028 -19613.75365663
entropy T*S EENTRO = 0.01366658
eigenvalues EBANDS = -1810.32998561
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37305199 eV
energy without entropy = -126.38671857 energy(sigma->0) = -126.37760752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1875458E-03 (-0.3749840E-05)
number of electron 165.9999887 magnetization
augmentation part 53.6103439 magnetization
Broyden mixing:
rms(total) = 0.66969E-03 rms(broyden)= 0.66863E-03
rms(prec ) = 0.80415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
5.2696 2.6186 2.4834 1.8087 0.3359 1.0654 1.0654 0.9825 0.9825 0.8881
0.8881 0.8180 0.5936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20279.88137299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.26441562
PAW double counting = 19373.05716617 -19615.91902093
entropy T*S EENTRO = 0.01363602
eigenvalues EBANDS = -1809.78014074
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37323954 eV
energy without entropy = -126.38687556 energy(sigma->0) = -126.37778488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4184515E-04 (-0.6733706E-06)
number of electron 165.9999887 magnetization
augmentation part 53.6103486 magnetization
Broyden mixing:
rms(total) = 0.35317E-03 rms(broyden)= 0.35302E-03
rms(prec ) = 0.42471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6087
6.1466 2.9065 2.4013 2.1635 1.2606 1.2606 0.3359 0.9828 0.9828 0.8763
0.8763 0.9014 0.8333 0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20280.04364265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.26437581
PAW double counting = 19373.33751019 -19616.19880887
entropy T*S EENTRO = 0.01363875
eigenvalues EBANDS = -1809.61843194
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37328139 eV
energy without entropy = -126.38692013 energy(sigma->0) = -126.37782764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1420942E-04 (-0.4223145E-06)
number of electron 165.9999887 magnetization
augmentation part 53.6103365 magnetization
Broyden mixing:
rms(total) = 0.14279E-03 rms(broyden)= 0.14227E-03
rms(prec ) = 0.16122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6229
6.4804 3.0220 2.3621 2.3621 1.6226 0.3359 0.9938 0.9938 1.0223 1.0223
0.8865 0.8865 0.5937 0.9450 0.8143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20280.11191972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.26413654
PAW double counting = 19373.70004078 -19616.56169167
entropy T*S EENTRO = 0.01361361
eigenvalues EBANDS = -1809.54955246
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37329559 eV
energy without entropy = -126.38690920 energy(sigma->0) = -126.37783346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1580585E-05 (-0.1432012E-06)
number of electron 165.9999887 magnetization
augmentation part 53.6103365 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4133.54856012
-Hartree energ DENC = -20280.12046665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.26413585
PAW double counting = 19373.68392377 -19616.54599467
entropy T*S EENTRO = 0.01360605
eigenvalues EBANDS = -1809.54057884
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.37329718 eV
energy without entropy = -126.38690322 energy(sigma->0) = -126.37783252
--------------------------------------------------------------------------------------------------------
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)
1-104.9475 2-105.0289 3-104.7548 4-105.6017 5-105.8943
6-106.0088 7 -73.1974 8 -73.6969 9 -72.7830 10 -72.8650
11 -72.4304 12 -73.1978 13 -74.2035 14 -73.6228 15 -73.2385
16 -74.1823 17 -74.6027 18 -73.5639 19 -74.5938 20 -37.7475
21 -38.3561 22 -37.3386 23 -34.4846
E-fermi : 0.8480 XC(G=0): -7.5804 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0687 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 318.36064 318.36064 318.36064
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Hartree 16914.58423 16786.52864-13420.98973 103.37072 76.56770 39.23660
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Total -10.4259338 -9.9426799 -12.8972363 -1.3976775 -1.5683538 -0.4129899
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VOLUME and BASIS-vectors are now :
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0.665E+01 0.856E+01 0.140E+04 -.451E+01 -.643E+01 -.140E+04 -.205E+01 -.205E+01 -.946E+00 -.371E-03 -.415E-03 0.144E-02
-.160E+02 -.168E+02 0.237E+04 0.159E+02 0.168E+02 -.237E+04 0.940E-01 0.290E-01 -.524E+01 0.819E-04 0.998E-04 0.797E-03
0.729E+01 0.165E+02 0.172E+03 -.116E+02 -.203E+02 -.174E+03 0.419E+01 0.377E+01 0.183E+01 0.427E-03 0.419E-03 -.702E-03
-.387E+02 -.411E+02 -.518E+03 0.397E+02 0.420E+02 0.512E+03 -.846E+00 -.103E+01 0.512E+01 0.195E-03 0.152E-03 0.107E-02
0.383E+02 -.637E+02 -.114E+03 -.220E+02 0.770E+02 0.135E+03 -.169E+02 -.130E+02 -.213E+02 0.626E-04 -.279E-03 0.131E-02
0.612E+02 -.556E+02 -.109E+04 -.739E+02 0.664E+02 0.111E+04 0.128E+02 -.109E+02 -.174E+02 -.194E-03 0.805E-04 0.526E-03
-.575E+02 0.516E+02 -.112E+04 0.681E+02 -.612E+02 0.114E+04 -.108E+02 0.978E+01 -.196E+02 0.190E-03 -.135E-03 0.509E-03
-.313E+02 0.673E+02 -.106E+02 0.373E+02 -.756E+02 -.202E+00 -.602E+01 0.829E+01 0.106E+02 -.114E-03 0.392E-04 0.141E-02
0.197E+02 0.591E+02 -.499E+03 -.167E+02 -.631E+02 0.492E+03 -.298E+01 0.400E+01 0.676E+01 -.159E-03 -.984E-04 0.970E-03
-.407E+02 0.521E+02 0.505E+03 0.404E+02 -.552E+02 -.501E+03 0.283E+00 0.317E+01 -.345E+01 0.214E-03 -.104E-03 0.584E-03
0.615E+02 0.612E+02 0.110E+04 -.726E+02 -.722E+02 -.112E+04 0.111E+02 0.110E+02 0.194E+02 -.317E-03 -.321E-03 -.274E-03
0.694E+02 0.678E+02 -.662E+00 -.799E+02 -.777E+02 0.141E+02 0.106E+02 0.100E+02 -.133E+02 -.245E-03 -.229E-03 0.295E-04
0.508E+02 -.421E+02 0.500E+03 -.536E+02 0.418E+02 -.496E+03 0.288E+01 0.247E+00 -.400E+01 -.104E-03 0.229E-03 0.600E-03
-.501E+02 -.544E+02 0.107E+03 0.447E+02 0.505E+02 -.132E+03 0.544E+01 0.391E+01 0.251E+02 -.113E-04 -.424E-04 -.184E-03
-.580E+02 -.576E+02 0.108E+04 0.694E+02 0.689E+02 -.110E+04 -.114E+02 -.113E+02 0.180E+02 0.311E-03 0.316E-03 -.965E-05
-.400E+01 0.245E+02 -.355E+02 0.265E+02 -.168E+02 0.352E+02 -.228E+02 -.766E+01 0.272E+00 0.254E-03 0.163E-03 0.441E-03
0.530E+02 0.525E+01 0.552E+02 -.586E+02 -.606E+01 -.605E+02 0.560E+01 0.944E+00 0.546E+01 -.648E-04 -.445E-04 0.100E-03
-.320E+02 -.311E+02 -.621E+02 0.351E+02 0.340E+02 0.688E+02 -.308E+01 -.285E+01 -.670E+01 -.944E-04 -.889E-04 -.246E-03
0.532E+02 0.261E+02 -.207E+02 -.588E+02 -.282E+02 0.246E+02 0.545E+01 0.212E+01 -.352E+01 0.117E-03 0.437E-04 0.475E-04
-.233E+02 -.282E+02 0.386E+02 0.243E+02 0.295E+02 -.404E+02 -.100E+01 -.114E+01 0.133E+01 -.214E-04 -.103E-04 0.863E-04
-----------------------------------------------------------------------------------------------
0.246E+02 -.165E+01 -.867E+01 0.000E+00 -.320E-13 0.718E-12 -.246E+02 0.168E+01 0.868E+01 -.749E-03 -.157E-03 0.156E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.96274 2.86630 6.26754 0.311137 -0.616669 0.926881
2.73981 2.95618 9.50254 0.010115 0.012554 -0.173427
0.34247 0.65738 8.21354 0.217948 -0.193640 0.092289
3.96682 4.17344 0.71147 0.091105 0.084140 -0.023807
1.55413 1.76762 17.77322 0.033850 -0.004784 0.037793
1.43840 1.63122 2.58363 -0.097189 -0.074582 -0.579193
3.73092 3.88780 8.01754 0.103836 -0.117304 -0.272510
1.43979 4.19194 6.56443 -0.604190 0.301186 -0.412788
1.33686 4.30337 9.86532 0.138144 -0.064806 -0.178879
4.16312 1.60509 9.88514 -0.175879 0.186526 -0.032053
4.36253 1.41911 6.41279 -0.044845 0.035649 -0.186645
1.95845 1.87958 7.97237 0.047741 -0.080235 -0.190435
2.43249 0.75162 0.93171 -0.016466 0.053691 0.188756
0.17989 0.39260 17.40499 0.018363 0.014059 0.124147
0.02072 0.24883 2.48335 0.102425 0.075176 0.192429
0.55129 2.64584 0.93780 0.044634 -0.002123 0.179501
2.88812 3.09825 2.40960 0.024818 0.004092 0.105749
2.93439 3.14182 17.47936 0.014044 0.004750 0.092929
1.64352 1.83586 4.60208 -0.251113 0.014929 0.018791
0.74375 4.05960 5.88251 0.050039 0.131493 0.145598
3.26181 3.44156 3.25277 0.035820 0.038298 0.047498
0.82173 1.51802 5.11099 -0.060965 0.057648 0.361277
3.80665 3.72665 5.03235 0.006629 0.139952 -0.463901
-----------------------------------------------------------------------------------
total drift: 0.012046 0.032143 0.024938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -126.3732971754 eV
energy without entropy= -126.3869032219 energy(sigma->0) = -126.37783252
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.840 0.873 10.125 11.838
2 0.877 0.897 10.115 11.890
3 0.784 0.813 10.147 11.744
4 0.782 0.811 10.150 11.744
5 0.883 0.890 10.114 11.887
6 0.821 0.841 10.143 11.805
7 1.258 2.864 0.003 4.125
8 1.256 2.899 0.009 4.163
9 1.280 2.744 0.003 4.027
10 1.279 2.753 0.003 4.035
11 1.264 2.813 0.003 4.080
12 1.262 2.846 0.003 4.111
13 1.260 2.860 0.003 4.124
14 1.279 2.753 0.004 4.036
15 1.270 2.793 0.003 4.066
16 1.260 2.860 0.003 4.123
17 1.251 2.901 0.008 4.159
18 1.277 2.758 0.003 4.038
19 1.253 2.876 0.007 4.136
20 0.152 0.006 0.000 0.158
21 0.149 0.006 0.000 0.155
22 0.135 0.005 0.000 0.141
23 0.141 0.000 0.000 0.142
--------------------------------------------------
tot 22.01 41.86 60.85 124.73
total amount of memory used by VASP MPI-rank0 87182. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3231. 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): 79.141
User time (sec): 63.232
System time (sec): 15.909
Elapsed time (sec): 79.193
Maximum memory used (kb): 550980.
Average memory used (kb): N/A
Minor page faults: 196110
Major page faults: 0
Voluntary context switches: 1059