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 2023.05.23 20:30:30
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 0.419 0.540 0.326- 8 1.97 11 2.06 12 2.08 20 2.18 7 2.19 2 3.20
2 0.467 0.527 0.484- 10 1.97 9 1.99 7 2.04 12 2.04 1 3.20
3 0.975 0.013 0.419- 7 2.03 12 2.03 8 2.12 9 2.14 10 2.17 11 2.35
4 0.020 0.024 0.993- 13 2.03 16 2.03 17 2.08 18 2.13 14 2.21 15 2.32
5 0.538 0.545 0.928- 14 1.98 18 1.99 16 2.05 13 2.05 6 3.19
6 0.561 0.555 0.087- 17 1.99 15 2.07 13 2.10 19 2.12 16 2.14 5 3.19
7 0.649 0.739 0.408- 3 2.03 2 2.04 1 2.19
8 0.147 0.855 0.329- 1 1.97 3 2.12
9 0.172 0.816 0.503- 2 1.99 3 2.14
10 0.754 0.231 0.499- 2 1.97 3 2.17
11 0.758 0.267 0.333- 21 0.98 1 2.06 3 2.35
12 0.250 0.339 0.409- 3 2.03 2 2.04 1 2.08
13 0.741 0.346 0.005- 4 2.03 5 2.05 6 2.10
14 0.246 0.253 0.914- 5 1.98 4 2.21
15 0.247 0.254 0.080- 22 0.96 6 2.07 4 2.32
16 0.341 0.746 0.005- 4 2.03 5 2.05 6 2.14
17 0.853 0.856 0.080- 6 1.99 4 2.08
18 0.830 0.835 0.908- 5 1.99 4 2.13
19 0.631 0.553 0.191- 20 1.47 6 2.12
20 0.415 0.381 0.224- 19 1.47 1 2.18
21 0.777 0.176 0.289- 11 0.98
22 0.173 0.168 0.120- 15 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.2402155060
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.0870457100)
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 : 450.7880
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 20.087045710 0.000000000 0.000000000 0.049783329
length of vectors
4.737270000 4.737270000 20.087045710 0.211092042 0.211092042 0.049783329
position of ions in fractional coordinates (direct lattice)
0.419065470 0.539664080 0.325687490
0.466894010 0.527073750 0.484472310
0.975366470 0.012747110 0.419086450
0.020001750 0.024381180 0.993138580
0.537751870 0.545414370 0.927858450
0.561262060 0.555399910 0.086621910
0.648984520 0.739402210 0.407526150
0.146636900 0.854536580 0.329001680
0.171885910 0.815534800 0.502819150
0.754309620 0.231408960 0.498573390
0.757700510 0.267476420 0.333091360
0.250176010 0.339413980 0.408641670
0.740972760 0.345774780 0.004598440
0.246170490 0.252514180 0.913570930
0.246849000 0.253825060 0.080333430
0.341335140 0.745819930 0.005437350
0.852591110 0.855640430 0.080163950
0.829689070 0.835211800 0.907814820
0.631487570 0.553429860 0.190849580
0.414565990 0.380614250 0.223738450
0.777020820 0.176117470 0.289403860
0.173116710 0.168416380 0.120205850
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 0.049783329 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.049783329
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 = 56448
max r-space proj IRMAX = 1430 max aug-charges IRDMAX= 5791
dimension x,y,z NGX = 24 NGY = 24 NGZ = 98
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 196
support grid NGXF= 48 NGYF= 48 NGZF= 196
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.22 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 32.76*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. = 20.49 138.28
Fermi-wavevector in a.u.,A,eV,Ry = 1.182770 2.235111 19.033805 1.398945
Thomas-Fermi vector in A = 2.319018
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 : 450.79
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 20.087045710 0.000000000 0.000000000 0.049783329
length of vectors
4.737270000 4.737270000 20.087045710 0.211092042 0.211092042 0.049783329
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)
0.41906547 0.53966408 0.32568749
0.46689401 0.52707375 0.48447231
0.97536647 0.01274711 0.41908645
0.02000175 0.02438118 0.99313858
0.53775187 0.54541437 0.92785845
0.56126206 0.55539991 0.08662191
0.64898452 0.73940221 0.40752615
0.14663690 0.85453658 0.32900168
0.17188591 0.81553480 0.50281915
0.75430962 0.23140896 0.49857339
0.75770051 0.26747642 0.33309136
0.25017601 0.33941398 0.40864167
0.74097276 0.34577478 0.00459844
0.24617049 0.25251418 0.91357093
0.24684900 0.25382506 0.08033343
0.34133514 0.74581993 0.00543735
0.85259111 0.85564043 0.08016395
0.82968907 0.83521180 0.90781482
0.63148757 0.55342986 0.19084958
0.41456599 0.38061425 0.22373845
0.77702082 0.17611747 0.28940386
0.17311671 0.16841638 0.12020585
position of ions in cartesian coordinates (Angst):
1.98522628 2.55653446 6.54209950
2.21180299 2.49689066 9.73161744
4.62057432 0.06038650 8.41820868
0.09475369 0.11550023 19.94922005
2.54747580 2.58377513 18.63793510
2.65884992 2.63107933 1.73997827
3.07441490 3.50274791 8.18599640
0.69465859 4.04817050 6.60867178
0.81426996 3.86340854 10.10015125
3.57336833 1.09624672 10.01486647
3.58943190 1.26710802 6.69082137
1.18515131 1.60789567 8.20840390
3.51018803 1.63802849 0.09236907
1.16617608 1.19622785 18.35094103
1.16939036 1.20243784 1.61366128
1.61699672 3.53315038 0.10922030
4.03895429 4.05339974 1.61025693
3.93046114 3.95662380 18.23531779
2.99152712 2.62174667 3.83360424
1.96391103 1.80307247 4.49424447
3.68095742 0.83431601 5.81326856
0.82010060 0.79783386 2.41458040
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8169
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 8176
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 8176
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 8179
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 8179
maximum and minimum number of plane-waves per node : 8179 8169
maximum number of plane-waves: 8179
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 32
IXMIN= -8 IYMIN= -8 IZMIN= -32
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 140 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 92562. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3209. kBytes
fftplans : 7871. kBytes
grid : 16828. kBytes
one-center: 342. kBytes
wavefun : 34312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 65
(NGX = 48 NGY = 48 NGZ =196)
gives a total of 14625 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 1356
Maximum index for augmentation-charges 2726 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.231
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.2517466E+04 (-0.6542096E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -21950.04045562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.04060327
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00613671
eigenvalues EBANDS = 511.92817625
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2517.46647123 eV
energy without entropy = 2517.47260794 energy(sigma->0) = 2517.46851680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1172
total energy-change (2. order) :-0.2140334E+04 (-0.2065066E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -21950.04045562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.04060327
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00611836
eigenvalues EBANDS = -1628.40573493
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.13257840 eV
energy without entropy = 377.13869676 energy(sigma->0) = 377.13461785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1132
total energy-change (2. order) :-0.4772780E+03 (-0.4651059E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -21950.04045562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.04060327
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00864129
eigenvalues EBANDS = -2105.69850744
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14543446 eV
energy without entropy = -100.15407575 energy(sigma->0) = -100.14831489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4379565E+02 (-0.4306343E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -21950.04045562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.04060327
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01325667
eigenvalues EBANDS = -2149.49877702
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.94108866 eV
energy without entropy = -143.95434533 energy(sigma->0) = -143.94550755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1670941E+01 (-0.1657906E+01)
number of electron 170.0000105 magnetization
augmentation part 56.9055005 magnetization
Broyden mixing:
rms(total) = 0.28417E+01 rms(broyden)= 0.28379E+01
rms(prec ) = 0.31066E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -21950.04045562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.04060327
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01250102
eigenvalues EBANDS = -2151.16896282
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.61203010 eV
energy without entropy = -145.62453112 energy(sigma->0) = -145.61619711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2268934E+02 (-0.8542571E+01)
number of electron 170.0000046 magnetization
augmentation part 53.9347777 magnetization
Broyden mixing:
rms(total) = 0.10848E+01 rms(broyden)= 0.10823E+01
rms(prec ) = 0.11190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9054
0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22128.02698283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.90954025
PAW double counting = 16308.80181594 -16540.33870484
entropy T*S EENTRO = -0.02380430
eigenvalues EBANDS = -1981.37423924
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92269117 eV
energy without entropy = -122.89888687 energy(sigma->0) = -122.91475640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1779210E+00 (-0.1075231E+01)
number of electron 170.0000053 magnetization
augmentation part 54.0799270 magnetization
Broyden mixing:
rms(total) = 0.68015E+00 rms(broyden)= 0.68001E+00
rms(prec ) = 0.70459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
1.1007 1.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22123.86230512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.16951729
PAW double counting = 17684.01028334 -17919.37548519
entropy T*S EENTRO = -0.00092080
eigenvalues EBANDS = -1981.17138558
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.10061221 eV
energy without entropy = -123.09969141 energy(sigma->0) = -123.10030527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.4341374E-01 (-0.2166779E+00)
number of electron 170.0000062 magnetization
augmentation part 54.0329074 magnetization
Broyden mixing:
rms(total) = 0.32772E+00 rms(broyden)= 0.32699E+00
rms(prec ) = 0.39119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
1.9759 0.9935 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22125.11293570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.74325729
PAW double counting = 18917.58347354 -19158.06434712
entropy T*S EENTRO = -0.02913045
eigenvalues EBANDS = -1974.30719986
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.05719847 eV
energy without entropy = -123.02806802 energy(sigma->0) = -123.04748832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1675211E+00 (-0.7024625E-01)
number of electron 170.0000054 magnetization
augmentation part 54.1568886 magnetization
Broyden mixing:
rms(total) = 0.19445E+00 rms(broyden)= 0.19306E+00
rms(prec ) = 0.22658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
2.3489 0.9445 0.9445 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22123.98603257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.81909211
PAW double counting = 19351.73312355 -19594.09639145
entropy T*S EENTRO = 0.01878152
eigenvalues EBANDS = -1973.50793438
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.88967738 eV
energy without entropy = -122.90845890 energy(sigma->0) = -122.89593788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.6573255E-01 (-0.1615331E-01)
number of electron 170.0000056 magnetization
augmentation part 54.0581995 magnetization
Broyden mixing:
rms(total) = 0.43335E-01 rms(broyden)= 0.42961E-01
rms(prec ) = 0.52646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
2.3687 0.9744 0.9744 0.8874 0.4369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22135.55528065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.22080221
PAW double counting = 19590.58948666 -19833.54017613
entropy T*S EENTRO = -0.01519569
eigenvalues EBANDS = -1961.65326506
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82394483 eV
energy without entropy = -122.80874913 energy(sigma->0) = -122.81887959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.4331246E-02 (-0.5994370E-02)
number of electron 170.0000056 magnetization
augmentation part 54.0332658 magnetization
Broyden mixing:
rms(total) = 0.29388E-01 rms(broyden)= 0.29308E-01
rms(prec ) = 0.35313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.3485 1.6439 0.8521 0.8521 0.8015 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22139.48626958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.31639335
PAW double counting = 19605.56278293 -19848.71540793
entropy T*S EENTRO = -0.01706048
eigenvalues EBANDS = -1957.61839819
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82827607 eV
energy without entropy = -122.81121559 energy(sigma->0) = -122.82258924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1486594E-02 (-0.1192410E-02)
number of electron 170.0000056 magnetization
augmentation part 54.0268604 magnetization
Broyden mixing:
rms(total) = 0.18875E-01 rms(broyden)= 0.18867E-01
rms(prec ) = 0.23856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
2.3671 2.3671 0.9027 0.9027 0.4356 0.7610 0.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22143.68318390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.35927868
PAW double counting = 19599.79981801 -19843.16801525
entropy T*S EENTRO = -0.01621364
eigenvalues EBANDS = -1953.25113040
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82976267 eV
energy without entropy = -122.81354903 energy(sigma->0) = -122.82435812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3666061E-03 (-0.2297629E-03)
number of electron 170.0000056 magnetization
augmentation part 54.0305859 magnetization
Broyden mixing:
rms(total) = 0.95820E-02 rms(broyden)= 0.95768E-02
rms(prec ) = 0.14288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
2.4265 2.4265 0.9668 0.9668 0.4373 0.8173 0.8173 0.7672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22147.30978378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.35881889
PAW double counting = 19591.89354212 -19835.45291883
entropy T*S EENTRO = -0.01655197
eigenvalues EBANDS = -1949.43291954
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83012927 eV
energy without entropy = -122.81357730 energy(sigma->0) = -122.82461195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.3419177E-03 (-0.7082762E-04)
number of electron 170.0000056 magnetization
augmentation part 54.0358341 magnetization
Broyden mixing:
rms(total) = 0.50181E-02 rms(broyden)= 0.50050E-02
rms(prec ) = 0.93439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.6013 2.2804 1.6455 0.9744 0.9744 0.4374 0.7824 0.7824 0.7304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22149.26396591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.35747817
PAW double counting = 19586.28908139 -19829.87538957
entropy T*S EENTRO = -0.01556366
eigenvalues EBANDS = -1947.45179545
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83047119 eV
energy without entropy = -122.81490753 energy(sigma->0) = -122.82528330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) :-0.8406106E-03 (-0.5044695E-04)
number of electron 170.0000056 magnetization
augmentation part 54.0340928 magnetization
Broyden mixing:
rms(total) = 0.47267E-02 rms(broyden)= 0.47098E-02
rms(prec ) = 0.73095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
3.0431 2.4509 1.8906 0.9547 0.9547 0.9821 0.4377 0.7685 0.7685 0.6855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22152.47869639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.37698787
PAW double counting = 19579.24598998 -19822.79154069
entropy T*S EENTRO = -0.01665241
eigenvalues EBANDS = -1944.29708400
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83131180 eV
energy without entropy = -122.81465939 energy(sigma->0) = -122.82576100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1220
total energy-change (2. order) :-0.7640072E-03 (-0.2354298E-04)
number of electron 170.0000056 magnetization
augmentation part 54.0369559 magnetization
Broyden mixing:
rms(total) = 0.38980E-02 rms(broyden)= 0.38746E-02
rms(prec ) = 0.51845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
3.4039 2.3620 2.3620 1.0979 1.0979 0.4378 0.9435 0.9435 0.7731 0.7731
0.6628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22154.78580304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.38905528
PAW double counting = 19573.97491337 -19817.49124473
entropy T*S EENTRO = -0.01537784
eigenvalues EBANDS = -1942.03330269
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83207581 eV
energy without entropy = -122.81669797 energy(sigma->0) = -122.82694986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) :-0.7040145E-03 (-0.1483426E-04)
number of electron 170.0000056 magnetization
augmentation part 54.0330121 magnetization
Broyden mixing:
rms(total) = 0.53731E-02 rms(broyden)= 0.53395E-02
rms(prec ) = 0.68559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
4.2769 2.4810 2.4810 1.5181 1.1731 0.9809 0.9809 0.7837 0.7837 0.4380
0.7074 0.5761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22156.39014973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40105807
PAW double counting = 19575.26475003 -19818.74486303
entropy T*S EENTRO = -0.01707017
eigenvalues EBANDS = -1940.47618884
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83277982 eV
energy without entropy = -122.81570965 energy(sigma->0) = -122.82708977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3105463E-03 (-0.9206076E-05)
number of electron 170.0000056 magnetization
augmentation part 54.0363260 magnetization
Broyden mixing:
rms(total) = 0.20647E-02 rms(broyden)= 0.20021E-02
rms(prec ) = 0.25232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
5.4393 2.6512 2.3035 2.0507 1.0113 1.0113 0.9122 0.9122 0.7964 0.7964
0.7185 0.4380 0.5285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22157.14523948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40203377
PAW double counting = 19576.36403436 -19819.83593863
entropy T*S EENTRO = -0.01549878
eigenvalues EBANDS = -1939.73216545
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83309037 eV
energy without entropy = -122.81759158 energy(sigma->0) = -122.82792411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1034353E-03 (-0.3096613E-05)
number of electron 170.0000056 magnetization
augmentation part 54.0362008 magnetization
Broyden mixing:
rms(total) = 0.13080E-02 rms(broyden)= 0.13074E-02
rms(prec ) = 0.16064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
6.0293 2.6459 2.5475 2.0239 1.1435 0.9685 0.9685 0.9380 0.9380 0.7769
0.7769 0.4380 0.7393 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22157.46133292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40225468
PAW double counting = 19576.96059753 -19820.43181647
entropy T*S EENTRO = -0.01567018
eigenvalues EBANDS = -1939.41691029
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83319380 eV
energy without entropy = -122.81752362 energy(sigma->0) = -122.82797041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3608877E-04 (-0.6922507E-06)
number of electron 170.0000056 magnetization
augmentation part 54.0359291 magnetization
Broyden mixing:
rms(total) = 0.46343E-03 rms(broyden)= 0.45906E-03
rms(prec ) = 0.56532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5990
6.8416 2.9532 2.5194 1.9064 1.9064 0.9914 0.9914 0.4380 0.8440 0.8440
0.7893 0.7893 0.8357 0.7739 0.5603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22157.53648414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40184975
PAW double counting = 19577.87769097 -19821.34866961
entropy T*S EENTRO = -0.01584278
eigenvalues EBANDS = -1939.34145792
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83322989 eV
energy without entropy = -122.81738712 energy(sigma->0) = -122.82794897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1483723E-04 (-0.3449229E-06)
number of electron 170.0000056 magnetization
augmentation part 54.0355960 magnetization
Broyden mixing:
rms(total) = 0.33372E-03 rms(broyden)= 0.32693E-03
rms(prec ) = 0.37906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
7.0484 3.0010 2.4879 2.1437 1.7671 0.9552 0.9552 0.4380 0.9918 0.9918
0.7871 0.7871 0.9246 0.7627 0.7627 0.5561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22157.58917856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40208430
PAW double counting = 19578.05428140 -19821.52460789
entropy T*S EENTRO = -0.01598067
eigenvalues EBANDS = -1939.28952715
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83324473 eV
energy without entropy = -122.81726406 energy(sigma->0) = -122.82791784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2704601E-05 (-0.1486812E-06)
number of electron 170.0000056 magnetization
augmentation part 54.0355960 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5729.75714485
-Hartree energ DENC = -22157.59559736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40205069
PAW double counting = 19578.00087985 -19821.47172524
entropy T*S EENTRO = -0.01594616
eigenvalues EBANDS = -1939.28259306
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83324743 eV
energy without entropy = -122.81730127 energy(sigma->0) = -122.82793205
--------------------------------------------------------------------------------------------------------
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 305.10373 305.10373 305.10373
Ewald 13348.59918 13276.68344-20895.54589 136.90294 -59.95558 -155.73856
Hartree 18450.10239 18391.66946-14684.22433 70.41107 -33.11357 -77.52836
E(xc) -852.12774 -852.14823 -851.48799 0.29445 -0.07172 -0.29058
Local -34894.25251-34765.99801 32531.20427 -187.22990 84.10321 211.69022
n-local 14.08130 13.83413 8.98504 2.35459 -1.67963 -4.88200
augment 1192.12135 1192.34810 1191.59290 -1.90822 1.09657 2.58401
Kinetic 2423.80412 2425.98523 2378.88976 -21.09411 8.87214 24.53222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.5681785 -12.5221515 -15.4825175 -0.2691799 -0.7485707 0.3669340
in kB -44.6694474 -44.5058594 -55.0275046 -0.9567113 -2.6605477 1.3041460
external PRESSURE = -48.0676038 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 450.79
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 20.087045710 0.000000000 0.000000000 0.049783329
length of vectors
4.737270000 4.737270000 20.087045710 0.211092042 0.211092042 0.049783329
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 -.423E+02 -.354E+02 -.167E+02 0.448E+02 0.371E+02 0.389E+01 -.259E+01 -.188E+01 0.448E-03 -.883E-03 -.143E-02
-.223E+02 0.127E+02 -.243E+04 0.228E+02 -.126E+02 0.243E+04 -.384E+00 -.352E-01 0.490E+01 -.403E-04 -.189E-03 -.596E-02
0.218E+02 -.277E+01 -.136E+04 -.203E+02 0.387E+00 0.136E+04 -.161E+01 0.233E+01 0.533E-01 -.157E-03 0.493E-03 -.433E-02
-.279E+02 -.235E+02 0.138E+04 0.254E+02 0.208E+02 -.138E+04 0.269E+01 0.289E+01 -.141E+01 0.945E-04 0.204E-03 0.450E-02
0.135E+02 0.944E+01 0.242E+04 -.144E+02 -.101E+02 -.242E+04 0.695E+00 0.475E+00 -.467E+01 -.110E-03 -.164E-03 0.563E-02
0.280E+02 -.498E+01 0.460E+02 -.231E+02 0.939E+01 -.468E+02 -.460E+01 -.418E+01 0.838E+00 -.421E-03 -.487E-03 0.343E-02
-.361E+02 -.541E+02 -.467E+03 0.348E+02 0.562E+02 0.461E+03 0.120E+01 -.212E+01 0.591E+01 0.526E-04 0.264E-04 -.259E-02
0.691E+02 -.812E+02 0.678E+02 -.792E+02 0.935E+02 -.818E+02 0.102E+02 -.122E+02 0.140E+02 0.749E-04 -.258E-04 -.129E-02
0.591E+02 -.574E+02 -.114E+04 -.697E+02 0.677E+02 0.116E+04 0.108E+02 -.104E+02 -.195E+02 -.687E-03 0.695E-03 -.170E-02
-.548E+02 0.577E+02 -.111E+04 0.655E+02 -.692E+02 0.113E+04 -.108E+02 0.115E+02 -.173E+02 0.692E-03 -.707E-03 -.179E-02
-.828E+02 0.547E+02 -.592E+02 0.897E+02 -.449E+02 0.857E+02 -.679E+01 -.998E+01 -.268E+02 -.253E-03 0.359E-03 -.134E-02
0.498E+02 0.434E+02 -.510E+03 -.530E+02 -.437E+02 0.508E+03 0.311E+01 0.256E+00 0.190E+01 -.131E-03 -.117E-03 -.267E-02
-.454E+02 0.445E+02 0.495E+03 0.472E+02 -.453E+02 -.492E+03 -.184E+01 0.105E+01 -.326E+01 -.973E-04 0.101E-03 0.248E-02
0.585E+02 0.589E+02 0.110E+04 -.698E+02 -.701E+02 -.112E+04 0.112E+02 0.112E+02 0.167E+02 -.333E-03 -.317E-03 0.172E-02
0.568E+02 0.530E+02 0.389E+02 -.530E+02 -.463E+02 -.662E+02 -.344E+01 -.628E+01 0.268E+02 0.476E-03 0.529E-03 0.171E-02
0.417E+02 -.457E+02 0.477E+03 -.422E+02 0.473E+02 -.472E+03 0.798E+00 -.167E+01 -.476E+01 0.121E-03 -.129E-03 0.245E-02
-.699E+02 -.733E+02 -.508E+02 0.789E+02 0.826E+02 0.648E+02 -.902E+01 -.922E+01 -.140E+02 -.358E-03 -.314E-03 0.169E-02
-.578E+02 -.576E+02 0.115E+04 0.684E+02 0.683E+02 -.117E+04 -.109E+02 -.109E+02 0.204E+02 0.303E-03 0.304E-03 0.169E-02
-.165E+03 -.104E+03 -.526E+02 0.192E+03 0.122E+03 0.565E+02 -.275E+02 -.184E+02 -.453E+01 -.766E-03 -.981E-03 0.602E-03
0.145E+03 0.156E+03 0.470E+02 -.166E+03 -.180E+03 -.483E+02 0.217E+02 0.248E+02 0.195E+01 0.863E-03 0.467E-03 -.415E-03
-.181E+02 0.447E+02 0.794E+02 0.190E+02 -.484E+02 -.863E+02 -.841E+00 0.353E+01 0.719E+01 -.103E-03 0.184E-03 -.459E-05
0.319E+02 0.375E+02 -.799E+02 -.354E+02 -.415E+02 0.878E+02 0.323E+01 0.370E+01 -.712E+01 0.807E-04 0.102E-03 0.231E-03
-----------------------------------------------------------------------------------------------
0.830E+01 0.263E+02 0.458E+01 -.711E-14 -.711E-13 0.398E-12 -.829E+01 -.263E+02 -.454E+01 -.249E-03 -.848E-03 0.264E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.98523 2.55653 6.54210 -0.103162 -0.123827 -0.143517
2.21180 2.49689 9.73162 0.104844 0.035975 -0.049406
4.62057 0.06039 8.41821 -0.089760 -0.050673 -0.103910
0.09475 0.11550 19.94922 0.193813 0.149926 -0.048744
2.54748 2.58378 18.63794 -0.181539 -0.204402 0.171579
2.65885 2.63108 1.73998 0.268918 0.236552 0.039511
3.07441 3.50275 8.18600 -0.123635 -0.013745 -0.280622
0.69466 4.04817 6.60867 0.052545 0.035194 -0.016017
0.81427 3.86341 10.10015 0.116259 -0.121129 -0.131128
3.57337 1.09625 10.01487 -0.022784 0.042046 -0.071342
3.58943 1.26711 6.69082 0.132841 -0.105190 -0.269087
1.18515 1.60790 8.20840 -0.058200 -0.052233 -0.007871
3.51019 1.63803 0.09237 -0.047995 0.198347 -0.060111
1.16618 1.19623 18.35094 -0.032167 -0.055343 0.133889
1.16939 1.20244 1.61366 0.333911 0.419362 -0.482646
1.61700 3.53315 0.10922 0.289881 -0.114689 -0.050306
4.03895 4.05340 1.61026 0.026310 0.098879 0.063984
3.93046 3.95662 18.23532 -0.252429 -0.257688 0.253702
2.99153 2.62175 3.83360 -0.544839 -0.217747 -0.577294
1.96391 1.80307 4.49424 0.056077 0.490850 0.659221
3.68096 0.83432 5.81327 0.133951 -0.124692 0.193789
0.82010 0.79783 2.41458 -0.252841 -0.265775 0.776325
-----------------------------------------------------------------------------------
total drift: 0.007728 -0.012943 0.041898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.8332474338 eV
energy without entropy= -122.8173012746 energy(sigma->0) = -122.82793205
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 15.6 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.850 0.811 10.115 11.775
2 0.887 0.881 10.110 11.878
3 0.788 0.804 10.143 11.736
4 0.787 0.815 10.149 11.751
5 0.887 0.875 10.105 11.867
6 0.840 0.818 10.127 11.785
7 1.262 2.850 0.003 4.115
8 1.273 2.781 0.003 4.058
9 1.280 2.752 0.004 4.036
10 1.278 2.756 0.003 4.037
11 1.256 2.886 0.008 4.151
12 1.260 2.867 0.003 4.130
13 1.260 2.861 0.003 4.124
14 1.278 2.750 0.003 4.031
15 1.251 2.904 0.008 4.163
16 1.261 2.854 0.003 4.119
17 1.268 2.799 0.003 4.071
18 1.282 2.748 0.004 4.034
19 1.299 2.685 0.012 3.996
20 1.298 2.684 0.012 3.994
21 0.150 0.006 0.000 0.156
22 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 23.15 44.19 60.83 128.17
total amount of memory used by VASP MPI-rank0 92562. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3209. kBytes
fftplans : 7871. kBytes
grid : 16828. kBytes
one-center: 342. kBytes
wavefun : 34312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 131.469
User time (sec): 110.604
System time (sec): 20.865
Elapsed time (sec): 131.963
Maximum memory used (kb): 696108.
Average memory used (kb): N/A
Minor page faults: 254548
Major page faults: 0
Voluntary context switches: 8151