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 00:02:21
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 0.416 0.520 0.330- 8 1.99 12 2.03 11 2.10 20 2.11 7 2.16 2 3.13
2 0.477 0.516 0.490- 10 1.96 9 1.96 7 2.00 12 2.02 1 3.13
3 0.978 0.999 0.424- 12 2.03 7 2.04 8 2.06 9 2.14 10 2.15 11 2.33
4 0.023 0.027 0.988- 16 2.07 13 2.07 17 2.10 18 2.11 14 2.16 15 2.26
5 0.541 0.535 0.920- 14 1.95 18 1.98 13 1.99 16 2.00 6 3.12
6 0.565 0.583 0.080- 17 1.91 16 2.05 13 2.08 19 2.10 15 2.12 5 3.12
7 0.654 0.721 0.411- 2 2.00 3 2.04 1 2.16
8 0.153 0.846 0.335- 1 1.99 3 2.06
9 0.179 0.794 0.508- 2 1.96 3 2.14
10 0.757 0.217 0.504- 2 1.96 3 2.15
11 0.768 0.252 0.335- 21 0.95 1 2.10 3 2.33
12 0.258 0.321 0.414- 2 2.02 3 2.03 1 2.03
13 0.738 0.354 0.999- 5 1.99 4 2.07 6 2.08
14 0.252 0.247 0.909- 5 1.95 4 2.16
15 0.260 0.257 0.071- 22 1.08 6 2.12 4 2.26
16 0.350 0.740 0.997- 5 2.00 6 2.05 4 2.07
17 0.859 0.860 0.079- 6 1.91 4 2.10
18 0.831 0.827 0.903- 5 1.98 4 2.11
19 0.528 0.612 0.187- 20 1.44 6 2.10
20 0.338 0.435 0.225- 19 1.44 1 2.11
21 0.805 0.127 0.298- 11 0.95
22 0.231 0.230 0.126- 15 1.08
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.1195914820
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.5156171400)
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 : 437.9642
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 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
position of ions in fractional coordinates (direct lattice)
0.416324870 0.519664190 0.330059100
0.477026820 0.516141520 0.489520100
0.977976140 0.999041270 0.423781760
0.023219600 0.026614060 0.987826850
0.541257020 0.534635100 0.920427320
0.564737390 0.583470020 0.079902350
0.653908170 0.720919000 0.411108810
0.153256970 0.845665360 0.334699770
0.178971730 0.794171170 0.508149190
0.757160040 0.216851770 0.503867860
0.768202470 0.252308470 0.334957750
0.258421580 0.320777620 0.414065780
0.738397440 0.354186130 0.999057200
0.252043290 0.246860200 0.908692340
0.259775260 0.256772370 0.071342620
0.350072760 0.740390310 0.997225120
0.859442440 0.859965820 0.079073980
0.831413450 0.827440870 0.902936850
0.528203310 0.611714560 0.187078780
0.337589870 0.434819420 0.225478700
0.805308970 0.127463840 0.297685700
0.231124130 0.229944600 0.125697330
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
----------------------------------------------------------------------------------------
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 0.051241013 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.051241013
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= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 55296
max r-space proj IRMAX = 1441 max aug-charges IRDMAX= 5837
dimension x,y,z NGX = 24 NGY = 24 NGZ = 96
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 192
support grid NGXF= 48 NGYF= 48 NGZF= 192
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.36 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 31.83*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 = 170.0000 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. = 19.91 134.34
Fermi-wavevector in a.u.,A,eV,Ry = 1.194203 2.256717 19.403563 1.426122
Thomas-Fermi vector in A = 2.330199
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 : 437.96
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 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
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)
0.41632487 0.51966419 0.33005910
0.47702682 0.51614152 0.48952010
0.97797614 0.99904127 0.42378176
0.02321960 0.02661406 0.98782685
0.54125702 0.53463510 0.92042732
0.56473739 0.58347002 0.07990235
0.65390817 0.72091900 0.41110881
0.15325697 0.84566536 0.33469977
0.17897173 0.79417117 0.50814919
0.75716004 0.21685177 0.50386786
0.76820247 0.25230847 0.33495775
0.25842158 0.32077762 0.41406578
0.73839744 0.35418613 0.99905720
0.25204329 0.24686020 0.90869234
0.25977526 0.25677237 0.07134262
0.35007276 0.74039031 0.99722512
0.85944244 0.85996582 0.07907398
0.83141345 0.82744087 0.90293685
0.52820331 0.61171456 0.18707878
0.33758987 0.43481942 0.22547870
0.80530897 0.12746384 0.29768570
0.23112413 0.22994460 0.12569733
position of ions in cartesian coordinates (Angst):
1.97224332 2.46178958 6.44130703
2.25980484 2.44510174 9.55328685
4.63293703 4.73272824 8.27036258
0.10999751 0.12607799 19.27805061
2.56408064 2.53271082 17.96270718
2.67531350 2.76405502 1.55934367
3.09773956 3.41518795 8.02304214
0.72601965 4.00614514 6.53187257
0.84783741 3.76220326 9.91684504
3.58687154 1.02728538 9.83329224
3.63918252 1.19525335 6.53690721
1.22421280 1.51961020 8.08074923
3.49798804 1.67787533 19.49721782
1.19399712 1.16944342 17.73369181
1.23062555 1.21640005 1.39229526
1.65838918 3.50742880 19.46146364
4.07141089 4.07389028 1.54317752
3.93862999 3.91981081 17.62136987
2.50224169 2.89785703 3.65095785
1.59925436 2.05985699 4.40035598
3.81496602 0.60383063 5.80952015
1.09489741 1.08930966 2.45306097
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7935
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7968
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7968
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7937
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7937
maximum and minimum number of plane-waves per node : 7968 7935
maximum number of plane-waves: 7968
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 31
IXMIN= -8 IYMIN= -8 IZMIN= -31
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 126 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 91218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3229. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 33447. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 63
(NGX = 48 NGY = 48 NGZ =192)
gives a total of 14175 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1362
Maximum index for augmentation-charges 2745 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.233
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.2492238E+04 (-0.6606035E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -19956.05204591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.04911573
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02458081
eigenvalues EBANDS = 510.03445465
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2492.23846482 eV
energy without entropy = 2492.26304563 energy(sigma->0) = 2492.24665842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2114601E+04 (-0.2036765E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -19956.05204591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.04911573
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00985283
eigenvalues EBANDS = -1604.58167010
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.63706805 eV
energy without entropy = 377.64692089 energy(sigma->0) = 377.64035233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1154
total energy-change (2. order) :-0.4777879E+03 (-0.4654077E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -19956.05204591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.04911573
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00836270
eigenvalues EBANDS = -2082.38773565
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15078196 eV
energy without entropy = -100.15914467 energy(sigma->0) = -100.15356953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4376190E+02 (-0.4307729E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -19956.05204591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.04911573
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01205992
eigenvalues EBANDS = -2126.15333032
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.91267941 eV
energy without entropy = -143.92473934 energy(sigma->0) = -143.91669939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1576265E+01 (-0.1567167E+01)
number of electron 169.9999895 magnetization
augmentation part 56.9413281 magnetization
Broyden mixing:
rms(total) = 0.28735E+01 rms(broyden)= 0.28697E+01
rms(prec ) = 0.31507E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -19956.05204591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.04911573
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01239703
eigenvalues EBANDS = -2127.72993272
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.48894471 eV
energy without entropy = -145.50134174 energy(sigma->0) = -145.49307705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2296655E+02 (-0.8504367E+01)
number of electron 169.9999939 magnetization
augmentation part 54.0076749 magnetization
Broyden mixing:
rms(total) = 0.10823E+01 rms(broyden)= 0.10798E+01
rms(prec ) = 0.11193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20137.77419606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.93415555
PAW double counting = 16458.88077174 -16691.64917905
entropy T*S EENTRO = -0.03129765
eigenvalues EBANDS = -1952.69957409
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.52239860 eV
energy without entropy = -122.49110095 energy(sigma->0) = -122.51196605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.2530720E+00 (-0.1074446E+01)
number of electron 169.9999934 magnetization
augmentation part 54.1706866 magnetization
Broyden mixing:
rms(total) = 0.71177E+00 rms(broyden)= 0.71144E+00
rms(prec ) = 0.74420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
1.2145 1.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20133.28911525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.29854508
PAW double counting = 17944.84220626 -18181.91269784
entropy T*S EENTRO = 0.02005318
eigenvalues EBANDS = -1952.55138304
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.77547064 eV
energy without entropy = -122.79552382 energy(sigma->0) = -122.78215504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.8354290E-01 (-0.3339528E+00)
number of electron 169.9999932 magnetization
augmentation part 54.0691294 magnetization
Broyden mixing:
rms(total) = 0.41289E+00 rms(broyden)= 0.41210E+00
rms(prec ) = 0.48485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.9973 1.0203 0.5472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20140.96224955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.07778279
PAW double counting = 19051.68647342 -19293.17847253
entropy T*S EENTRO = -0.01971568
eigenvalues EBANDS = -1940.27975296
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.85901355 eV
energy without entropy = -122.83929787 energy(sigma->0) = -122.85244165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.4070213E+00 (-0.7373362E-01)
number of electron 169.9999933 magnetization
augmentation part 54.1358021 magnetization
Broyden mixing:
rms(total) = 0.10886E+00 rms(broyden)= 0.10843E+00
rms(prec ) = 0.13031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
2.3273 0.9243 0.9243 0.5800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20139.75399743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.01537131
PAW double counting = 19765.02331990 -20009.61482440
entropy T*S EENTRO = -0.02451757
eigenvalues EBANDS = -1937.91426500
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45199223 eV
energy without entropy = -122.42747466 energy(sigma->0) = -122.44381971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2207190E-02 (-0.2708069E-01)
number of electron 169.9999933 magnetization
augmentation part 54.1425258 magnetization
Broyden mixing:
rms(total) = 0.81635E-01 rms(broyden)= 0.80906E-01
rms(prec ) = 0.97999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.3600 0.9847 0.9847 0.6490 0.6490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20147.34484381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.32958472
PAW double counting = 19997.11389798 -20242.46009754
entropy T*S EENTRO = -0.00752940
eigenvalues EBANDS = -1929.90213233
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45419942 eV
energy without entropy = -122.44667003 energy(sigma->0) = -122.45168962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3416892E-02 (-0.6455745E-02)
number of electron 169.9999934 magnetization
augmentation part 54.0557044 magnetization
Broyden mixing:
rms(total) = 0.71381E-01 rms(broyden)= 0.70729E-01
rms(prec ) = 0.91035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
2.2990 1.2547 0.9216 0.9216 0.4896 0.4896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20152.59150048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.46673087
PAW double counting = 20015.24411108 -20260.69422659
entropy T*S EENTRO = -0.02980607
eigenvalues EBANDS = -1924.66984609
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45761632 eV
energy without entropy = -122.42781025 energy(sigma->0) = -122.44768096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.4755278E-02 (-0.1314494E-02)
number of electron 169.9999934 magnetization
augmentation part 54.0893598 magnetization
Broyden mixing:
rms(total) = 0.24565E-01 rms(broyden)= 0.24064E-01
rms(prec ) = 0.30311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.2703 2.2703 0.9085 0.8719 0.8719 0.4789 0.4789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20154.04145577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.47336501
PAW double counting = 20004.39197956 -20250.03218375
entropy T*S EENTRO = -0.01912738
eigenvalues EBANDS = -1923.04235967
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45286104 eV
energy without entropy = -122.43373366 energy(sigma->0) = -122.44648525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1305754E-02 (-0.6870923E-03)
number of electron 169.9999934 magnetization
augmentation part 54.0858375 magnetization
Broyden mixing:
rms(total) = 0.13321E-01 rms(broyden)= 0.13282E-01
rms(prec ) = 0.18683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
2.4539 2.4539 0.9634 0.9634 0.7920 0.7920 0.4734 0.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20158.72717430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.51442207
PAW double counting = 20002.05737990 -20247.95285405
entropy T*S EENTRO = -0.01948398
eigenvalues EBANDS = -1918.14337740
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45416679 eV
energy without entropy = -122.43468281 energy(sigma->0) = -122.44767213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.6697713E-03 (-0.1979030E-03)
number of electron 169.9999933 magnetization
augmentation part 54.0992044 magnetization
Broyden mixing:
rms(total) = 0.18439E-01 rms(broyden)= 0.18390E-01
rms(prec ) = 0.24896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
2.5481 2.2456 1.2400 0.9840 0.9840 0.8106 0.8106 0.4783 0.4783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20160.77516430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.49563074
PAW double counting = 19998.55821649 -20244.56100636
entropy T*S EENTRO = -0.01661866
eigenvalues EBANDS = -1915.97281542
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45483656 eV
energy without entropy = -122.43821790 energy(sigma->0) = -122.44929701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3780006E-03 (-0.7540087E-04)
number of electron 169.9999934 magnetization
augmentation part 54.0876374 magnetization
Broyden mixing:
rms(total) = 0.84005E-02 rms(broyden)= 0.81591E-02
rms(prec ) = 0.11392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
2.7479 2.1999 2.1999 0.9938 0.9938 0.7931 0.7931 0.7671 0.4810 0.4810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20163.52543827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.51804612
PAW double counting = 19996.18653800 -20242.12022512
entropy T*S EENTRO = -0.02162854
eigenvalues EBANDS = -1913.30942772
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45521456 eV
energy without entropy = -122.43358602 energy(sigma->0) = -122.44800505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.9323911E-03 (-0.5708249E-04)
number of electron 169.9999934 magnetization
augmentation part 54.0859811 magnetization
Broyden mixing:
rms(total) = 0.87415E-02 rms(broyden)= 0.87263E-02
rms(prec ) = 0.11107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
3.0529 2.4310 1.8805 1.0307 1.0307 0.8913 0.8913 0.8042 0.8042 0.4785
0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20166.10874393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.53992832
PAW double counting = 19991.31033278 -20237.18406120
entropy T*S EENTRO = -0.02183628
eigenvalues EBANDS = -1910.80868761
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45614695 eV
energy without entropy = -122.43431068 energy(sigma->0) = -122.44886820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4539045E-03 (-0.1430888E-04)
number of electron 169.9999934 magnetization
augmentation part 54.0896726 magnetization
Broyden mixing:
rms(total) = 0.19057E-02 rms(broyden)= 0.18190E-02
rms(prec ) = 0.28200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
3.8215 2.5149 1.8659 1.8659 1.0085 1.0085 0.8337 0.8337 0.7682 0.7682
0.4787 0.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20167.31709940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.54393886
PAW double counting = 19987.54276708 -20233.40682158
entropy T*S EENTRO = -0.02043220
eigenvalues EBANDS = -1909.61587458
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45660086 eV
energy without entropy = -122.43616866 energy(sigma->0) = -122.44979012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5034054E-03 (-0.1136626E-04)
number of electron 169.9999934 magnetization
augmentation part 54.0912854 magnetization
Broyden mixing:
rms(total) = 0.22185E-02 rms(broyden)= 0.22044E-02
rms(prec ) = 0.26920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
4.6784 2.4947 2.3675 1.5659 1.1824 0.9101 0.9101 0.9550 0.9550 0.7584
0.7584 0.4788 0.4788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20168.44567231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.54613323
PAW double counting = 19987.17188136 -20233.02629757
entropy T*S EENTRO = -0.02017042
eigenvalues EBANDS = -1908.49989951
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45710426 eV
energy without entropy = -122.43693384 energy(sigma->0) = -122.45038079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1354009E-03 (-0.3230639E-05)
number of electron 169.9999934 magnetization
augmentation part 54.0901338 magnetization
Broyden mixing:
rms(total) = 0.81956E-03 rms(broyden)= 0.81031E-03
rms(prec ) = 0.96246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
5.6695 2.6887 2.5407 1.6063 1.6063 0.9623 0.9623 0.4788 0.4788 0.9168
0.9168 0.7724 0.7724 0.7811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20168.94907611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.55027944
PAW double counting = 19989.02579095 -20234.86500181
entropy T*S EENTRO = -0.02053603
eigenvalues EBANDS = -1908.01561708
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45723967 eV
energy without entropy = -122.43670364 energy(sigma->0) = -122.45039432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4471268E-04 (-0.9431041E-06)
number of electron 169.9999934 magnetization
augmentation part 54.0902531 magnetization
Broyden mixing:
rms(total) = 0.35058E-03 rms(broyden)= 0.34996E-03
rms(prec ) = 0.40468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
6.3608 2.8368 2.4962 1.7949 1.7949 0.9975 0.9975 0.4789 0.4789 0.9425
0.9425 0.8191 0.8191 0.7936 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20169.11834296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.55074090
PAW double counting = 19990.15735268 -20235.99470952
entropy T*S EENTRO = -0.02044607
eigenvalues EBANDS = -1907.84880036
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45728438 eV
energy without entropy = -122.43683830 energy(sigma->0) = -122.45046902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1149464E-04 (-0.3875457E-06)
number of electron 169.9999934 magnetization
augmentation part 54.0902703 magnetization
Broyden mixing:
rms(total) = 0.18430E-03 rms(broyden)= 0.18422E-03
rms(prec ) = 0.21231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
6.6297 2.7750 2.5321 2.3516 1.4261 1.4261 0.4789 0.4789 0.9490 0.9490
0.9886 0.9886 0.8228 0.8228 0.7798 0.7798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20169.15792797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.55025782
PAW double counting = 19990.38549919 -20236.22502513
entropy T*S EENTRO = -0.02044794
eigenvalues EBANDS = -1907.80657280
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45729587 eV
energy without entropy = -122.43684794 energy(sigma->0) = -122.45047989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3396475E-05 (-0.1495478E-06)
number of electron 169.9999934 magnetization
augmentation part 54.0902703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3702.51076813
-Hartree energ DENC = -20169.16299396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.54994743
PAW double counting = 19990.44891132 -20236.29035638
entropy T*S EENTRO = -0.02047050
eigenvalues EBANDS = -1907.79925813
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45729927 eV
energy without entropy = -122.43682877 energy(sigma->0) = -122.45047577
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 314.03734 314.03734 314.03734
Ewald 11261.85460 11241.40116-18800.76368 194.80029 -13.47993 -179.21689
Hartree 16419.97829 16388.54231-12639.37231 102.87207 -15.79735 -102.21935
E(xc) -853.27347 -853.17334 -852.34772 0.30176 0.12244 -0.30528
Local -30794.32424-30736.05162 28386.27262 -279.44224 26.09342 263.79785
n-local 14.65073 14.48332 15.49251 4.54244 -2.10913 -5.00994
augment 1193.66938 1193.22626 1190.91034 -2.49991 1.07565 2.32987
Kinetic 2435.62351 2430.42547 2375.53419 -18.02971 3.64373 20.51737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7838546 -7.1090976 -10.2367202 2.5446981 -0.4511624 -0.1063674
in kB -28.4751967 -26.0067745 -37.4483640 9.3091124 -1.6504596 -0.3891172
external PRESSURE = -30.6434451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 437.96
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 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.306E+02 -.198E+01 0.297E+02 0.258E+02 0.547E+01 -.281E+02 0.477E+01 -.334E+01 -.204E+01 -.731E-05 -.605E-03 -.390E-02
-.296E+02 0.109E+02 -.232E+04 0.295E+02 -.108E+02 0.231E+04 0.125E+00 -.359E+00 0.532E+01 -.200E-03 -.107E-03 -.114E-02
0.353E+02 -.692E+01 -.128E+04 -.330E+02 0.440E+01 0.128E+04 -.242E+01 0.251E+01 0.126E+01 0.143E-03 0.391E-03 -.197E-02
-.985E+01 -.213E+02 0.125E+04 0.771E+01 0.191E+02 -.125E+04 0.232E+01 0.237E+01 -.468E+00 0.512E-03 0.360E-03 0.310E-02
0.641E+01 0.110E+02 0.235E+04 -.700E+01 -.116E+02 -.234E+04 0.545E+00 0.820E+00 -.686E+01 -.137E-03 -.667E-04 0.260E-02
-.127E+01 0.254E+02 -.501E+02 0.487E+01 -.217E+02 0.476E+02 -.456E+01 -.469E+01 0.291E+01 -.578E-03 -.449E-03 0.229E-02
-.487E+02 -.617E+02 -.408E+03 0.491E+02 0.651E+02 0.401E+03 -.271E+00 -.312E+01 0.636E+01 -.358E-04 0.164E-04 -.138E-02
0.576E+02 -.789E+02 0.939E+02 -.648E+02 0.898E+02 -.109E+03 0.723E+01 -.109E+02 0.150E+02 0.211E-03 -.140E-03 -.168E-02
0.663E+02 -.603E+02 -.109E+04 -.778E+02 0.705E+02 0.111E+04 0.113E+02 -.100E+02 -.192E+02 -.257E-03 0.272E-03 -.463E-03
-.542E+02 0.608E+02 -.106E+04 0.645E+02 -.724E+02 0.108E+04 -.101E+02 0.114E+02 -.176E+02 0.301E-03 -.272E-03 -.512E-03
-.605E+02 0.332E+02 0.102E+02 0.649E+02 -.150E+02 0.144E+02 -.463E+01 -.174E+02 -.237E+02 -.306E-03 0.193E-03 -.161E-02
0.518E+02 0.546E+02 -.483E+03 -.554E+02 -.569E+02 0.483E+03 0.345E+01 0.224E+01 -.683E-02 -.277E-04 -.113E-04 -.142E-02
-.707E+02 0.692E+02 0.430E+03 0.736E+02 -.724E+02 -.425E+03 -.179E+01 0.233E+01 -.512E+01 -.674E-04 0.313E-04 0.150E-02
0.636E+02 0.638E+02 0.105E+04 -.749E+02 -.757E+02 -.107E+04 0.108E+02 0.115E+02 0.162E+02 -.336E-04 -.402E-04 0.184E-02
0.583E+02 0.633E+02 0.951E+01 -.588E+02 -.648E+02 -.318E+02 0.822E+00 0.186E+01 0.264E+02 0.143E-03 0.136E-03 0.101E-02
0.708E+02 -.666E+02 0.465E+03 -.745E+02 0.695E+02 -.463E+03 0.293E+01 -.189E+01 -.219E+01 0.112E-04 -.224E-04 0.154E-02
-.955E+02 -.911E+02 -.108E+03 0.109E+03 0.104E+03 0.124E+03 -.128E+02 -.117E+02 -.156E+02 -.453E-04 -.194E-03 0.806E-03
-.602E+02 -.592E+02 0.109E+04 0.708E+02 0.695E+02 -.111E+04 -.107E+02 -.103E+02 0.195E+02 0.836E-04 0.806E-04 0.169E-02
-.111E+03 -.128E+03 -.540E+02 0.134E+03 0.153E+03 0.560E+02 -.222E+02 -.245E+02 -.215E+01 -.451E-03 -.304E-03 -.520E-03
0.157E+03 0.145E+03 0.628E+02 -.182E+03 -.167E+03 -.631E+02 0.257E+02 0.220E+02 0.275E+00 0.441E-03 0.693E-03 -.108E-02
-.150E+02 0.514E+02 0.835E+02 0.170E+02 -.577E+02 -.915E+02 -.182E+01 0.554E+01 0.675E+01 -.349E-04 0.495E-04 -.241E-03
0.214E+02 0.227E+02 -.766E+02 -.224E+02 -.237E+02 0.792E+02 0.731E+00 0.693E+00 -.563E+01 0.741E-04 0.756E-04 -.120E-03
-----------------------------------------------------------------------------------------------
0.564E+00 0.349E+02 0.531E+00 0.568E-13 -.320E-13 -.161E-11 -.595E+00 -.350E+02 -.626E+00 -.262E-03 0.888E-04 0.326E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.97224 2.46179 6.44131 0.004854 0.162573 -0.491378
2.25980 2.44510 9.55329 0.012189 -0.225397 0.668253
4.63294 4.73273 8.27036 -0.107506 -0.015239 0.291057
0.11000 0.12608 19.27805 0.188778 0.176770 0.383151
2.56408 2.53271 17.96271 -0.038835 0.200641 -0.589412
2.67531 2.76406 1.55934 -0.957531 -1.029322 0.403980
3.09774 3.41519 8.02304 0.134773 0.198060 -0.617271
0.72602 4.00615 6.53187 0.094011 -0.079326 -0.244773
0.84784 3.76220 9.91685 -0.182564 0.190166 0.077895
3.58687 1.02729 9.83329 0.161966 -0.155922 0.061406
3.63918 1.19525 6.53691 -0.252827 0.785876 0.902815
1.22421 1.51961 8.08075 -0.152174 -0.111926 -0.050201
3.49799 1.67788 19.49722 1.117780 -0.808765 0.158273
1.19400 1.16944 17.73369 -0.442712 -0.380392 -0.326863
1.23063 1.21640 1.39230 0.340861 0.331253 4.097349
1.65839 3.50743 19.46146 -0.792897 1.052160 0.020340
4.07141 4.07389 1.54318 0.799948 0.741095 -0.144213
3.93863 3.91981 17.62137 -0.095794 -0.043027 -0.152544
2.50224 2.89786 3.65096 0.413849 0.362160 -0.117482
1.59925 2.05986 4.40036 -0.107090 -0.358431 -0.076623
3.81497 0.60383 5.80952 0.157281 -0.723822 -1.197594
1.09490 1.08931 2.45306 -0.296358 -0.269182 -3.056165
-----------------------------------------------------------------------------------
total drift: -0.031653 -0.023180 -0.094156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4572992695 eV
energy without entropy= -122.4368287682 energy(sigma->0) = -122.45047577
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 16.1 %
volume of typ 2: 5.2 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.838 0.826 10.131 11.795
2 0.885 0.918 10.133 11.936
3 0.787 0.827 10.160 11.774
4 0.779 0.802 10.147 11.727
5 0.882 0.926 10.137 11.945
6 0.841 0.879 10.160 11.881
7 1.261 2.861 0.003 4.126
8 1.269 2.801 0.003 4.074
9 1.277 2.764 0.004 4.045
10 1.275 2.767 0.003 4.046
11 1.255 2.901 0.009 4.164
12 1.259 2.880 0.004 4.143
13 1.260 2.872 0.004 4.135
14 1.273 2.775 0.003 4.051
15 1.258 2.840 0.006 4.104
16 1.259 2.877 0.004 4.140
17 1.270 2.806 0.004 4.081
18 1.278 2.762 0.004 4.043
19 1.290 2.710 0.014 4.014
20 1.292 2.705 0.014 4.011
21 0.159 0.006 0.000 0.166
22 0.127 0.004 0.000 0.131
--------------------------------------------------
tot 23.08 44.51 60.95 128.53
total amount of memory used by VASP MPI-rank0 91218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3229. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 33447. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 133.722
User time (sec): 112.279
System time (sec): 21.443
Elapsed time (sec): 134.754
Maximum memory used (kb): 697284.
Average memory used (kb): N/A
Minor page faults: 244447
Major page faults: 0
Voluntary context switches: 8309