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 0.415 0.525 0.328- 8 1.97 12 2.03 20 2.05 11 2.12 7 2.14 2 3.11
2 0.478 0.522 0.492- 10 1.96 9 1.97 7 2.02 12 2.03 1 3.11
3 0.976 0.005 0.422- 12 2.03 7 2.03 8 2.05 9 2.13 10 2.14 11 2.28
4 0.067 0.067 0.990- 16 2.05 13 2.05 15 2.10 17 2.13 14 2.15 18 2.15
5 0.567 0.561 0.920- 14 1.97 18 1.98 16 2.01 13 2.01 6 3.13
6 0.545 0.558 0.085- 15 2.01 19 2.04 16 2.05 13 2.08 17 2.26 5 3.13
7 0.651 0.731 0.409- 2 2.02 3 2.03 1 2.14
8 0.155 0.850 0.332- 1 1.97 3 2.05
9 0.177 0.801 0.509- 2 1.97 3 2.13
10 0.759 0.223 0.505- 2 1.96 3 2.14
11 0.774 0.257 0.333- 21 0.94 1 2.12 3 2.28
12 0.257 0.325 0.415- 2 2.03 3 2.03 1 2.03
13 0.755 0.364 0.001- 5 2.01 4 2.05 6 2.08
14 0.276 0.271 0.904- 5 1.97 4 2.15
15 0.253 0.250 0.080- 6 2.01 4 2.10
16 0.362 0.753 0.999- 5 2.01 4 2.05 6 2.05
17 0.890 0.889 0.084- 22 1.16 4 2.13 6 2.26
18 0.858 0.855 0.905- 5 1.98 4 2.15
19 0.555 0.605 0.192- 20 1.45 6 2.04
20 0.344 0.426 0.224- 19 1.45 1 2.05
21 0.809 0.128 0.296- 11 0.94
22 0.040 0.054 0.109- 17 1.16
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.9989674581
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.9441885700)
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 : 425.1403
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 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
position of ions in fractional coordinates (direct lattice)
0.415034460 0.524827620 0.328027800
0.478389890 0.522375590 0.491608590
0.975952350 0.004972290 0.422422950
0.066745290 0.066663100 0.990272310
0.567261910 0.561003510 0.919666420
0.545421370 0.557992140 0.084657750
0.651439770 0.730859320 0.409302840
0.154579720 0.849840630 0.331699140
0.177251700 0.801178330 0.508937560
0.759000230 0.222553800 0.505267000
0.774152570 0.257018670 0.333061160
0.257476990 0.325137210 0.414521260
0.754675550 0.364437950 0.001458710
0.275708660 0.270851790 0.903614060
0.252942180 0.250382780 0.079564950
0.362060940 0.752713220 0.999396740
0.890070660 0.888998740 0.083659380
0.857536810 0.855329240 0.904586990
0.554978290 0.604954590 0.191605720
0.343927400 0.426083960 0.224243750
0.809438420 0.128054060 0.296384560
0.039788540 0.053589050 0.108675640
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 0.052786637 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.052786637
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 = 1483 max aug-charges IRDMAX= 6007
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, 8.42 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.85 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 30.89*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. = 19.32 130.41
Fermi-wavevector in a.u.,A,eV,Ry = 1.206092 2.279183 19.791817 1.454658
Thomas-Fermi vector in A = 2.341769
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 : 425.14
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 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
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)
0.41503446 0.52482762 0.32802780
0.47838989 0.52237559 0.49160859
0.97595235 0.00497229 0.42242295
0.06674529 0.06666310 0.99027231
0.56726191 0.56100351 0.91966642
0.54542137 0.55799214 0.08465775
0.65143977 0.73085932 0.40930284
0.15457972 0.84984063 0.33169914
0.17725170 0.80117833 0.50893756
0.75900023 0.22255380 0.50526700
0.77415257 0.25701867 0.33306116
0.25747699 0.32513721 0.41452126
0.75467555 0.36443795 0.00145871
0.27570866 0.27085179 0.90361406
0.25294218 0.25038278 0.07956495
0.36206094 0.75271322 0.99939674
0.89007066 0.88899874 0.08365938
0.85753681 0.85532924 0.90458699
0.55497829 0.60495459 0.19160572
0.34392740 0.42608396 0.22424375
0.80943842 0.12805406 0.29638456
0.03978854 0.05358905 0.10867564
position of ions in cartesian coordinates (Angst):
1.96613030 2.48625014 6.21422050
2.26626207 2.47463421 9.31312583
4.62334979 0.02355508 8.00246002
0.31619046 0.31580110 18.75990538
2.68727283 2.65762510 17.42233408
2.58380829 2.64335943 1.60377238
3.08604608 3.46227793 7.75391018
0.73228587 4.02592452 6.28377106
0.83968916 3.79539807 9.64140911
3.59558902 1.05429744 9.57187333
3.66736975 1.21756683 6.30957342
1.21973802 1.54026275 7.85276892
3.57510184 1.72644097 0.02763408
1.30610636 1.28309806 17.11823515
1.19825540 1.18613083 1.50729342
1.71518043 3.56580576 18.93276030
4.21650504 4.21142706 1.58485907
4.06238340 4.05192555 17.13666652
2.62908200 2.86583323 3.62981489
1.62927695 2.01847476 4.24811589
3.83452834 0.60662666 5.61476499
0.18848906 0.25386580 2.05877182
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7781
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7706
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7706
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7715
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7715
maximum and minimum number of plane-waves per node : 7781 7706
maximum number of plane-waves: 7781
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 30
IXMIN= -8 IYMIN= -8 IZMIN= -30
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 90564. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3334. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 32688. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 61
(NGX = 48 NGY = 48 NGZ =192)
gives a total of 13725 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 1404
Maximum index for augmentation-charges 2835 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.236
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.2516804E+04 (-0.6506273E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19286.82097708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.39451593
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00387222
eigenvalues EBANDS = 571.55123894
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2516.80413643 eV
energy without entropy = 2516.80026421 energy(sigma->0) = 2516.80284569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2142764E+04 (-0.2068167E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19286.82097708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.39451593
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01254598
eigenvalues EBANDS = -1571.19607125
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.04040804 eV
energy without entropy = 374.05295402 energy(sigma->0) = 374.04459003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1130
total energy-change (2. order) :-0.4746024E+03 (-0.4625342E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19286.82097708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.39451593
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00311537
eigenvalues EBANDS = -2045.81412495
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.56198431 eV
energy without entropy = -100.56509968 energy(sigma->0) = -100.56302276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4300768E+02 (-0.4230494E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19286.82097708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.39451593
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01242811
eigenvalues EBANDS = -2088.83111586
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.56966247 eV
energy without entropy = -143.58209059 energy(sigma->0) = -143.57380518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1588496E+01 (-0.1578760E+01)
number of electron 169.9999966 magnetization
augmentation part 56.9355933 magnetization
Broyden mixing:
rms(total) = 0.28593E+01 rms(broyden)= 0.28557E+01
rms(prec ) = 0.31521E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19286.82097708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.39451593
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01254484
eigenvalues EBANDS = -2090.41972860
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.15815848 eV
energy without entropy = -145.17070332 energy(sigma->0) = -145.16234009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2282107E+02 (-0.8344696E+01)
number of electron 169.9999982 magnetization
augmentation part 54.0887658 magnetization
Broyden mixing:
rms(total) = 0.10879E+01 rms(broyden)= 0.10854E+01
rms(prec ) = 0.11251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19465.61626056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.18133241
PAW double counting = 16441.43826795 -16673.95030317
entropy T*S EENTRO = -0.00040712
eigenvalues EBANDS = -1918.65059932
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.33708359 eV
energy without entropy = -122.33667647 energy(sigma->0) = -122.33694788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2271340E+00 (-0.1057028E+01)
number of electron 169.9999985 magnetization
augmentation part 54.0500244 magnetization
Broyden mixing:
rms(total) = 0.66099E+00 rms(broyden)= 0.66066E+00
rms(prec ) = 0.69719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
1.2693 1.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19467.35109472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.68940908
PAW double counting = 17923.22859488 -18159.59647082
entropy T*S EENTRO = -0.03021050
eigenvalues EBANDS = -1912.76533176
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.56421762 eV
energy without entropy = -122.53400712 energy(sigma->0) = -122.55414745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4031639E-01 (-0.2473201E+00)
number of electron 169.9999978 magnetization
augmentation part 54.2863327 magnetization
Broyden mixing:
rms(total) = 0.39403E+00 rms(broyden)= 0.39340E+00
rms(prec ) = 0.44773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.0428 1.0160 0.5770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19450.74998622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.82813793
PAW double counting = 19114.96788731 -19357.37328469
entropy T*S EENTRO = 0.01645251
eigenvalues EBANDS = -1922.55462706
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.60453401 eV
energy without entropy = -122.62098652 energy(sigma->0) = -122.61001818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2693731E+00 (-0.7042317E-01)
number of electron 169.9999979 magnetization
augmentation part 54.2648975 magnetization
Broyden mixing:
rms(total) = 0.18841E+00 rms(broyden)= 0.18822E+00
rms(prec ) = 0.22696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.3450 0.8232 0.8232 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19462.60323327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.16767181
PAW double counting = 19755.92216303 -20000.28967418
entropy T*S EENTRO = 0.01778775
eigenvalues EBANDS = -1908.81076225
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.33516088 eV
energy without entropy = -122.35294863 energy(sigma->0) = -122.34109013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4736196E-01 (-0.3228953E-01)
number of electron 169.9999983 magnetization
augmentation part 54.0781235 magnetization
Broyden mixing:
rms(total) = 0.13328E+00 rms(broyden)= 0.13188E+00
rms(prec ) = 0.16280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.3701 0.9816 0.9816 0.6678 0.6678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19476.90527603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.66927145
PAW double counting = 19985.49438678 -20230.13378033
entropy T*S EENTRO = -0.02723877
eigenvalues EBANDS = -1894.64604825
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28779892 eV
energy without entropy = -122.26056015 energy(sigma->0) = -122.27871933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.5861696E-02 (-0.1169892E-01)
number of electron 169.9999979 magnetization
augmentation part 54.1654923 magnetization
Broyden mixing:
rms(total) = 0.91062E-01 rms(broyden)= 0.90048E-01
rms(prec ) = 0.11895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
2.3631 1.0069 1.0069 0.7092 0.7092 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19476.62994721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.65881987
PAW double counting = 19993.35089093 -20238.26780121
entropy T*S EENTRO = 0.01270386
eigenvalues EBANDS = -1894.67921308
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.29366061 eV
energy without entropy = -122.30636448 energy(sigma->0) = -122.29789524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1077486E-01 (-0.2218189E-02)
number of electron 169.9999980 magnetization
augmentation part 54.1434857 magnetization
Broyden mixing:
rms(total) = 0.61825E-01 rms(broyden)= 0.61822E-01
rms(prec ) = 0.81169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.4294 2.4294 0.8957 0.8957 0.7263 0.5485 0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19479.12548555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.69761958
PAW double counting = 19985.28291387 -20230.23527671
entropy T*S EENTRO = 0.00134448
eigenvalues EBANDS = -1892.16488765
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28288575 eV
energy without entropy = -122.28423023 energy(sigma->0) = -122.28333391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2248769E-02 (-0.2285168E-02)
number of electron 169.9999982 magnetization
augmentation part 54.0825490 magnetization
Broyden mixing:
rms(total) = 0.68404E-01 rms(broyden)= 0.67490E-01
rms(prec ) = 0.86876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1238
2.4476 2.4476 0.8797 0.8797 0.7307 0.7307 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19487.19041179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.75353796
PAW double counting = 19947.26267894 -20192.57375990
entropy T*S EENTRO = -0.02692750
eigenvalues EBANDS = -1883.77113846
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28513452 eV
energy without entropy = -122.25820702 energy(sigma->0) = -122.27615868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1210
total energy-change (2. order) : 0.2161066E-02 (-0.1164792E-02)
number of electron 169.9999982 magnetization
augmentation part 54.0885380 magnetization
Broyden mixing:
rms(total) = 0.52448E-01 rms(broyden)= 0.52443E-01
rms(prec ) = 0.65840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.4306 2.4306 0.8755 0.8755 0.7243 0.7243 0.6249 0.4841 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19487.83360921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.75642616
PAW double counting = 19948.98824752 -20194.33469429
entropy T*S EENTRO = -0.02460095
eigenvalues EBANDS = -1883.09562891
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28297345 eV
energy without entropy = -122.25837250 energy(sigma->0) = -122.27477314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.2151019E-02 (-0.2033935E-03)
number of electron 169.9999981 magnetization
augmentation part 54.1050712 magnetization
Broyden mixing:
rms(total) = 0.20639E-01 rms(broyden)= 0.20467E-01
rms(prec ) = 0.26024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
2.4493 2.4493 1.0490 1.0490 0.9248 0.7719 0.7719 0.7012 0.5017 0.5017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19488.45817214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.74928644
PAW double counting = 19947.34096553 -20192.71359340
entropy T*S EENTRO = -0.01905620
eigenvalues EBANDS = -1882.44113889
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28082243 eV
energy without entropy = -122.26176623 energy(sigma->0) = -122.27447037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1306
total energy-change (2. order) :-0.7753956E-03 (-0.1487940E-03)
number of electron 169.9999981 magnetization
augmentation part 54.1123828 magnetization
Broyden mixing:
rms(total) = 0.55057E-02 rms(broyden)= 0.51886E-02
rms(prec ) = 0.82248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
2.4911 2.3106 2.0565 0.9996 0.9719 0.9719 0.7394 0.7394 0.6672 0.5013
0.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19490.19837044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.75894026
PAW double counting = 19941.97429384 -20187.35301447
entropy T*S EENTRO = -0.01606533
eigenvalues EBANDS = -1880.70826793
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28159783 eV
energy without entropy = -122.26553250 energy(sigma->0) = -122.27624272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.7871024E-03 (-0.4028818E-04)
number of electron 169.9999981 magnetization
augmentation part 54.1136866 magnetization
Broyden mixing:
rms(total) = 0.37655E-02 rms(broyden)= 0.37179E-02
rms(prec ) = 0.55168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
2.8267 2.2157 2.2157 1.0354 1.0354 0.9262 0.9262 0.7415 0.7415 0.7101
0.5006 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19492.32221311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.77202216
PAW double counting = 19938.72805957 -20184.08607802
entropy T*S EENTRO = -0.01530515
eigenvalues EBANDS = -1878.61975660
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28238493 eV
energy without entropy = -122.26707978 energy(sigma->0) = -122.27728321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.5199515E-03 (-0.2470636E-04)
number of electron 169.9999981 magnetization
augmentation part 54.1175793 magnetization
Broyden mixing:
rms(total) = 0.88630E-02 rms(broyden)= 0.88259E-02
rms(prec ) = 0.11134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
3.5103 2.3267 2.0694 2.0694 0.9940 0.9940 0.8746 0.8746 0.7338 0.7338
0.5016 0.5016 0.6943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19493.38927849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.77707702
PAW double counting = 19938.16918649 -20183.51137283
entropy T*S EENTRO = -0.01353710
eigenvalues EBANDS = -1877.57586620
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28290488 eV
energy without entropy = -122.26936778 energy(sigma->0) = -122.27839252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3866676E-03 (-0.1715392E-04)
number of electron 169.9999981 magnetization
augmentation part 54.1158967 magnetization
Broyden mixing:
rms(total) = 0.30454E-02 rms(broyden)= 0.30285E-02
rms(prec ) = 0.37400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4167
4.9059 2.5326 2.5326 1.5415 1.5415 0.9633 0.9633 0.8287 0.8287 0.7526
0.7526 0.5016 0.5016 0.6878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19494.73396151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.78186493
PAW double counting = 19939.52346698 -20184.85055686
entropy T*S EENTRO = -0.01483007
eigenvalues EBANDS = -1876.25016125
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28329155 eV
energy without entropy = -122.26846148 energy(sigma->0) = -122.27834819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1134848E-03 (-0.7747763E-05)
number of electron 169.9999981 magnetization
augmentation part 54.1151116 magnetization
Broyden mixing:
rms(total) = 0.13403E-02 rms(broyden)= 0.13278E-02
rms(prec ) = 0.17145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
5.4662 2.5269 2.5269 1.7767 1.7767 0.5016 0.5016 0.9545 0.9545 0.8838
0.8838 0.7389 0.7389 0.7349 0.7218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19495.22893478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.78670095
PAW double counting = 19940.39639421 -20185.70518184
entropy T*S EENTRO = -0.01508987
eigenvalues EBANDS = -1875.77817994
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28340504 eV
energy without entropy = -122.26831517 energy(sigma->0) = -122.27837508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1297199E-04 (-0.6057046E-06)
number of electron 169.9999981 magnetization
augmentation part 54.1142791 magnetization
Broyden mixing:
rms(total) = 0.60537E-03 rms(broyden)= 0.58297E-03
rms(prec ) = 0.63650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
6.2443 2.6391 2.3459 2.1826 2.1826 0.5016 0.5016 0.7432 0.7432 0.9599
0.9599 0.8881 0.8881 0.9737 0.8173 0.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19495.30930799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.78767940
PAW double counting = 19940.07279267 -20185.37948690
entropy T*S EENTRO = -0.01543766
eigenvalues EBANDS = -1875.70054376
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28341801 eV
energy without entropy = -122.26798035 energy(sigma->0) = -122.27827212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9644758E-05 (-0.6036116E-06)
number of electron 169.9999981 magnetization
augmentation part 54.1142791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2986.48217622
-Hartree energ DENC = -19495.36391373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.78773056
PAW double counting = 19939.70923976 -20185.01493499
entropy T*S EENTRO = -0.01551911
eigenvalues EBANDS = -1875.64691637
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28342765 eV
energy without entropy = -122.26790854 energy(sigma->0) = -122.27825462
--------------------------------------------------------------------------------------------------------
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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 323.50990 323.50990 323.50990
Ewald 10566.25866 10535.46629-18115.27037 152.30419 31.23623 -135.64061
Hartree 15760.49687 15721.94304-11987.26706 74.32822 4.94190 -78.50741
E(xc) -853.22976 -853.12817 -852.75796 0.48740 0.24347 -0.16430
Local -29440.88996-29367.31449 27027.70023 -203.39581 -32.54244 200.91663
n-local 10.59508 11.00566 18.82541 2.10248 0.87349 -2.50165
augment 1194.32366 1193.96259 1190.59632 -2.04098 -0.00091 1.66182
Kinetic 2426.93084 2423.59154 2392.07110 -26.35635 -5.40951 12.88565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.0046942 -10.9636259 -2.5924177 -2.5708542 -0.6577758 -1.3498661
in kB -45.2407087 -41.3173546 -9.7697461 -9.6884822 -2.4788840 -5.0870851
external PRESSURE = -32.1092698 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 425.14
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 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.282E+02 0.232E+01 -.585E+02 0.226E+02 0.946E+00 0.594E+02 0.577E+01 -.339E+01 -.996E+00 -.219E-02 -.424E-02 -.541E-01
-.339E+02 0.489E+01 -.231E+04 0.335E+02 -.503E+01 0.231E+04 0.369E+00 0.589E-01 0.576E+01 -.172E-02 -.126E-02 -.280E-01
0.333E+02 -.196E+01 -.129E+04 -.307E+02 -.357E+00 0.129E+04 -.254E+01 0.241E+01 0.213E+01 0.104E-02 0.136E-02 -.376E-01
0.175E+02 0.887E+01 0.132E+04 -.169E+02 -.834E+01 -.131E+04 -.597E+00 -.438E+00 -.307E+01 0.241E-03 -.136E-03 0.252E-01
-.168E+02 -.823E+01 0.231E+04 0.166E+02 0.811E+01 -.230E+04 0.243E+00 0.222E+00 -.563E+01 -.345E-03 -.850E-04 0.227E-01
-.692E+02 -.460E+02 0.562E+02 0.652E+02 0.424E+02 -.568E+02 0.436E+01 0.391E+01 0.776E+00 -.964E-03 0.671E-03 0.361E-01
-.444E+02 -.600E+02 -.421E+03 0.440E+02 0.636E+02 0.414E+03 0.452E+00 -.376E+01 0.598E+01 -.313E-03 0.439E-03 -.161E-01
0.576E+02 -.806E+02 0.751E+02 -.647E+02 0.916E+02 -.907E+02 0.705E+01 -.110E+02 0.155E+02 -.769E-04 0.299E-03 -.185E-01
0.643E+02 -.577E+02 -.108E+04 -.756E+02 0.679E+02 0.110E+04 0.114E+02 -.101E+02 -.185E+02 -.176E-02 0.179E-02 -.464E-02
-.536E+02 0.595E+02 -.105E+04 0.642E+02 -.711E+02 0.107E+04 -.106E+02 0.116E+02 -.173E+02 0.183E-02 -.175E-02 -.483E-02
-.522E+02 0.218E+02 -.126E+02 0.557E+02 -.394E+00 0.360E+02 -.402E+01 -.201E+02 -.218E+02 0.582E-03 -.119E-03 -.188E-01
0.485E+02 0.532E+02 -.505E+03 -.522E+02 -.555E+02 0.506E+03 0.374E+01 0.237E+01 -.324E+00 -.354E-03 -.161E-03 -.157E-01
-.583E+02 0.516E+02 0.449E+03 0.607E+02 -.559E+02 -.445E+03 -.214E+01 0.424E+01 -.296E+01 0.472E-03 -.823E-03 0.120E-01
0.609E+02 0.614E+02 0.106E+04 -.717E+02 -.726E+02 -.108E+04 0.108E+02 0.111E+02 0.180E+02 -.148E-02 -.148E-02 0.770E-02
0.411E+02 0.497E+02 -.321E+02 -.444E+02 -.545E+02 0.402E+02 0.317E+01 0.461E+01 -.771E+01 -.424E-03 -.304E-03 0.124E-01
0.527E+02 -.573E+02 0.476E+03 -.573E+02 0.596E+02 -.474E+03 0.459E+01 -.191E+01 -.118E+01 -.892E-03 0.465E-03 0.120E-01
0.947E+01 0.720E+01 -.637E+02 -.172E+02 -.173E+02 0.641E+02 0.802E+01 0.104E+02 0.892E-01 0.906E-03 0.529E-03 0.112E-01
-.562E+02 -.574E+02 0.105E+04 0.670E+02 0.682E+02 -.107E+04 -.109E+02 -.108E+02 0.179E+02 0.159E-02 0.155E-02 0.755E-02
-.147E+03 -.139E+03 -.493E+02 0.172E+03 0.163E+03 0.558E+02 -.245E+02 -.231E+02 -.671E+01 -.600E-02 -.502E-02 0.167E-02
0.171E+03 0.156E+03 0.726E+02 -.198E+03 -.181E+03 -.788E+02 0.273E+02 0.239E+02 0.637E+01 0.408E-02 0.379E-02 -.103E-01
-.139E+02 0.539E+02 0.791E+02 0.160E+02 -.612E+02 -.879E+02 -.185E+01 0.609E+01 0.689E+01 -.155E-03 0.345E-03 -.264E-02
-.104E+02 -.166E+02 -.584E+02 0.114E+02 0.176E+02 0.599E+02 -.193E+01 -.215E+01 -.183E+01 0.113E-03 0.238E-04 0.143E-02
-----------------------------------------------------------------------------------------------
-.283E+02 0.581E+01 0.871E+01 0.586E-13 0.995E-13 0.334E-12 0.283E+02 -.583E+01 -.865E+01 -.580E-02 -.411E-02 -.614E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.96613 2.48625 6.21422 0.169909 -0.125964 -0.157835
2.26626 2.47463 9.31313 -0.038104 -0.076147 0.256549
4.62335 0.02356 8.00246 0.016980 0.098807 0.159218
0.31619 0.31580 18.75991 0.080970 0.093028 -0.590045
2.68727 2.65763 17.42233 0.070235 0.098903 -0.444588
2.58381 2.64336 1.60377 0.374792 0.309282 0.224151
3.08605 3.46228 7.75391 -0.025004 -0.094488 -0.201397
0.73229 4.02592 6.28377 -0.026278 0.047176 -0.226591
0.83969 3.79540 9.64141 -0.020961 0.034692 0.277114
3.59559 1.05430 9.57187 0.042343 -0.033673 0.224477
3.66737 1.21757 6.30957 -0.500903 1.403735 1.562450
1.21974 1.54026 7.85277 0.043911 0.013542 -0.031888
3.57510 1.72644 0.02763 0.342429 0.009993 0.228286
1.30611 1.28310 17.11824 -0.073269 -0.045524 -0.182289
1.19826 1.18613 1.50729 -0.156094 -0.150540 0.387837
1.71518 3.56581 18.93276 -0.056580 0.415730 0.258267
4.21651 4.21143 1.58486 0.276587 0.351477 0.503288
4.06238 4.05193 17.13667 -0.050961 -0.022362 -0.060890
2.62908 2.86583 3.62981 0.457199 0.397625 -0.151302
1.62928 2.01847 4.24812 -0.205483 -0.350086 0.153409
3.83453 0.60663 5.61476 0.230719 -1.214629 -1.847832
0.18849 0.25387 2.05877 -0.952435 -1.160578 -0.340390
-----------------------------------------------------------------------------------
total drift: -0.013683 -0.018157 -0.005417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.2834276522 eV
energy without entropy= -122.2679085449 energy(sigma->0) = -122.27825462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 16.6 %
volume of typ 2: 5.4 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.829 0.851 10.147 11.828
2 0.883 0.905 10.124 11.912
3 0.780 0.842 10.172 11.794
4 0.781 0.838 10.169 11.788
5 0.886 0.904 10.123 11.913
6 0.833 0.812 10.126 11.771
7 1.261 2.862 0.003 4.126
8 1.268 2.809 0.004 4.080
9 1.276 2.766 0.004 4.046
10 1.274 2.769 0.003 4.047
11 1.253 2.913 0.009 4.175
12 1.258 2.883 0.004 4.145
13 1.261 2.866 0.004 4.131
14 1.277 2.761 0.003 4.041
15 1.261 2.825 0.003 4.089
16 1.260 2.872 0.004 4.136
17 1.253 2.830 0.004 4.088
18 1.277 2.758 0.003 4.039
19 1.294 2.713 0.014 4.021
20 1.299 2.705 0.014 4.018
21 0.164 0.007 0.001 0.171
22 0.109 0.004 0.000 0.113
--------------------------------------------------
tot 23.04 44.50 60.94 128.47
total amount of memory used by VASP MPI-rank0 90564. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3334. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 32688. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 136.208
User time (sec): 114.346
System time (sec): 21.862
Elapsed time (sec): 137.005
Maximum memory used (kb): 697548.
Average memory used (kb): N/A
Minor page faults: 241865
Major page faults: 0
Voluntary context switches: 8648