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 17:46:20
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 0.426 0.544 0.322- 8 1.97 12 2.06 11 2.07 20 2.08 7 2.14 2 3.17
2 0.471 0.528 0.480- 10 1.97 9 1.98 12 2.04 7 2.05 1 3.17
3 0.974 0.019 0.413- 7 2.03 12 2.04 8 2.10 9 2.12 10 2.13 11 2.24
4 0.013 0.021 0.998- 13 2.04 16 2.04 17 2.09 18 2.11 14 2.14 15 2.36
5 0.520 0.524 0.930- 14 1.98 18 1.99 13 2.03 16 2.03 6 3.20
6 0.564 0.565 0.089- 17 1.97 19 2.04 15 2.06 13 2.11 16 2.15 5 3.20
7 0.648 0.744 0.402- 3 2.03 2 2.05 1 2.14
8 0.147 0.853 0.325- 1 1.97 3 2.10
9 0.173 0.814 0.494- 2 1.98 3 2.12
10 0.758 0.231 0.491- 2 1.97 3 2.13
11 0.760 0.264 0.332- 21 0.99 1 2.07 3 2.24
12 0.256 0.342 0.404- 2 2.04 3 2.04 1 2.06
13 0.745 0.355 0.007- 5 2.03 4 2.04 6 2.11
14 0.227 0.231 0.919- 5 1.98 4 2.14
15 0.246 0.271 0.084- 22 0.97 6 2.06 4 2.36
16 0.351 0.755 0.006- 5 2.03 4 2.04 6 2.15
17 0.853 0.863 0.088- 6 1.97 4 2.09
18 0.815 0.818 0.917- 5 1.99 4 2.11
19 0.627 0.527 0.189- 20 1.46 6 2.04
20 0.390 0.401 0.225- 19 1.46 1 2.08
21 0.800 0.154 0.291- 11 0.99
22 0.200 0.197 0.128- 15 0.97
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)
0.426225030 0.544036260 0.322228860
0.470855830 0.527500560 0.479786010
0.974380210 0.018964650 0.412557450
0.012707670 0.020629020 0.998494320
0.519969860 0.524456810 0.930479710
0.564449750 0.564972200 0.089352430
0.647745900 0.743903850 0.402111400
0.147153400 0.852572690 0.324504860
0.172641930 0.814031600 0.493681000
0.758190990 0.230973810 0.491117820
0.759995440 0.264401540 0.331525330
0.255607420 0.341822390 0.403798030
0.744508170 0.355390760 0.006849760
0.227038250 0.231044500 0.918791610
0.246099230 0.270827710 0.083667750
0.350749740 0.754866610 0.006028570
0.853466940 0.863188020 0.088123590
0.814848660 0.818145090 0.917310150
0.627282560 0.526547510 0.189425420
0.389886360 0.400679740 0.224562060
0.800463360 0.153820490 0.290654810
0.199566930 0.197041740 0.127584330
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)
0.42622503 0.54403626 0.32222886
0.47085583 0.52750056 0.47978601
0.97438021 0.01896465 0.41255745
0.01270767 0.02062902 0.99849432
0.51996986 0.52445681 0.93047971
0.56444975 0.56497220 0.08935243
0.64774590 0.74390385 0.40211140
0.14715340 0.85257269 0.32450486
0.17264193 0.81403160 0.49368100
0.75819099 0.23097381 0.49111782
0.75999544 0.26440154 0.33152533
0.25560742 0.34182239 0.40379803
0.74450817 0.35539076 0.00684976
0.22703825 0.23104450 0.91879161
0.24609923 0.27082771 0.08366775
0.35074974 0.75486661 0.00602857
0.85346694 0.86318802 0.08812359
0.81484866 0.81814509 0.91731015
0.62728256 0.52654751 0.18942542
0.38988636 0.40067974 0.22456206
0.80046336 0.15382049 0.29065481
0.19956693 0.19704174 0.12758433
position of ions in cartesian coordinates (Angst):
2.01914305 2.57724665 6.47262584
2.23057120 2.49891258 9.63748351
4.61590214 0.08984067 8.28706036
0.06019966 0.09772524 20.05680105
2.46323762 2.48449351 18.69058847
2.67395087 2.67642585 1.79482635
3.06854722 3.52407339 8.07723007
0.69710539 4.03886703 6.51834396
0.81785144 3.85628748 9.91659281
3.59175543 1.09418530 9.86510610
3.60030360 1.25254148 6.65936446
1.21088136 1.61930495 8.11110949
3.52693622 1.68358199 0.13759144
1.07554149 1.09452018 18.45580907
1.16583850 1.28298399 1.68063792
1.66159622 3.57600695 0.12109616
4.04310333 4.08915471 1.77014258
3.86015811 3.87577419 18.42605091
2.97160685 2.49439772 3.80499707
1.84699696 1.89812811 4.51078836
3.79201106 0.72868919 5.83839645
0.94540243 0.93343992 2.56279227
--------------------------------------------------------------------------------------------------------
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 92558. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3205. 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 1349
Maximum index for augmentation-charges 2715 (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 : 1060
total energy-change (2. order) : 0.2507223E+04 (-0.6610466E+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 = 7301.17110275
-Hartree energ DENC = -23512.57074172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.81333070
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01209621
eigenvalues EBANDS = 492.03466798
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2507.22340270 eV
energy without entropy = 2507.23549891 energy(sigma->0) = 2507.22743477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1196
total energy-change (2. order) :-0.2136340E+04 (-0.2055960E+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 = 7301.17110275
-Hartree energ DENC = -23512.57074172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.81333070
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01141105
eigenvalues EBANDS = -1644.32932057
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.88292140 eV
energy without entropy = 370.87151035 energy(sigma->0) = 370.87911772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1154
total energy-change (2. order) :-0.4740663E+03 (-0.4621942E+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 = 7301.17110275
-Hartree energ DENC = -23512.57074172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.81333070
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00448541
eigenvalues EBANDS = -2118.38870234
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.18338600 eV
energy without entropy = -103.18787141 energy(sigma->0) = -103.18488114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4132164E+02 (-0.4070863E+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 = 7301.17110275
-Hartree energ DENC = -23512.57074172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.81333070
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01186456
eigenvalues EBANDS = -2159.71771897
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.50502349 eV
energy without entropy = -144.51688804 energy(sigma->0) = -144.50897834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1546822E+01 (-0.1538199E+01)
number of electron 170.0000140 magnetization
augmentation part 56.9448212 magnetization
Broyden mixing:
rms(total) = 0.28650E+01 rms(broyden)= 0.28610E+01
rms(prec ) = 0.31291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23512.57074172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.81333070
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01209034
eigenvalues EBANDS = -2161.26476634
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.05184507 eV
energy without entropy = -146.06393541 energy(sigma->0) = -146.05587518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2303579E+02 (-0.8442851E+01)
number of electron 170.0000095 magnetization
augmentation part 54.0591695 magnetization
Broyden mixing:
rms(total) = 0.10954E+01 rms(broyden)= 0.10929E+01
rms(prec ) = 0.11290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23698.44684925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.69929999
PAW double counting = 16400.03642497 -16632.30875213
entropy T*S EENTRO = -0.00351023
eigenvalues EBANDS = -1982.53630847
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.01605338 eV
energy without entropy = -123.01254315 energy(sigma->0) = -123.01488330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2156364E+00 (-0.1075596E+01)
number of electron 170.0000101 magnetization
augmentation part 54.0274805 magnetization
Broyden mixing:
rms(total) = 0.67010E+00 rms(broyden)= 0.66975E+00
rms(prec ) = 0.70471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.2678 1.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23701.28731264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.19943602
PAW double counting = 17847.46388848 -18083.50080904
entropy T*S EENTRO = -0.03431979
eigenvalues EBANDS = -1975.61621454
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.23168976 eV
energy without entropy = -123.19736997 energy(sigma->0) = -123.22024983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4290117E-01 (-0.2914151E+00)
number of electron 170.0000101 magnetization
augmentation part 54.2630289 magnetization
Broyden mixing:
rms(total) = 0.39954E+00 rms(broyden)= 0.39878E+00
rms(prec ) = 0.44697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
2.0500 1.0127 0.5762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23683.57686423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.33652302
PAW double counting = 19032.16935712 -19274.21941734
entropy T*S EENTRO = 0.01713952
eigenvalues EBANDS = -1986.54497075
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.27459092 eV
energy without entropy = -123.29173044 energy(sigma->0) = -123.28030409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2782299E+00 (-0.6295138E-01)
number of electron 170.0000102 magnetization
augmentation part 54.2465441 magnetization
Broyden mixing:
rms(total) = 0.18866E+00 rms(broyden)= 0.18853E+00
rms(prec ) = 0.22304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
2.3604 0.8459 0.8459 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23697.86310160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.69909270
PAW double counting = 19662.22951746 -19906.17741048
entropy T*S EENTRO = 0.01517083
eigenvalues EBANDS = -1970.44327168
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.99636103 eV
energy without entropy = -123.01153186 energy(sigma->0) = -123.00141797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.7090947E-01 (-0.3779559E-01)
number of electron 170.0000102 magnetization
augmentation part 54.0776083 magnetization
Broyden mixing:
rms(total) = 0.10852E+00 rms(broyden)= 0.10715E+00
rms(prec ) = 0.12671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
2.3693 0.9720 0.9720 0.7012 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23714.99673639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.24538666
PAW double counting = 19888.21141710 -20132.38020394
entropy T*S EENTRO = -0.02884903
eigenvalues EBANDS = -1953.52010770
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92545155 eV
energy without entropy = -122.89660252 energy(sigma->0) = -122.91583521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1100608E-01 (-0.1218959E-01)
number of electron 170.0000101 magnetization
augmentation part 54.1376080 magnetization
Broyden mixing:
rms(total) = 0.78902E-01 rms(broyden)= 0.78083E-01
rms(prec ) = 0.10176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
2.3623 0.9798 0.9798 0.7277 0.7277 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23715.66855343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.24370294
PAW double counting = 19888.36059890 -20132.75201062
entropy T*S EENTRO = 0.01156760
eigenvalues EBANDS = -1952.67540477
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.93645764 eV
energy without entropy = -122.94802523 energy(sigma->0) = -122.94031350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.8085448E-02 (-0.1710006E-02)
number of electron 170.0000101 magnetization
augmentation part 54.1226294 magnetization
Broyden mixing:
rms(total) = 0.57440E-01 rms(broyden)= 0.57438E-01
rms(prec ) = 0.74378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
2.3633 2.3633 0.8754 0.8754 0.8098 0.5325 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23717.74405887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.26702410
PAW double counting = 19880.85625515 -20125.26521077
entropy T*S EENTRO = 0.00175888
eigenvalues EBANDS = -1950.58778242
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92837219 eV
energy without entropy = -122.93013107 energy(sigma->0) = -122.92895848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2963443E-03 (-0.1500184E-02)
number of electron 170.0000102 magnetization
augmentation part 54.0722445 magnetization
Broyden mixing:
rms(total) = 0.55345E-01 rms(broyden)= 0.54420E-01
rms(prec ) = 0.68149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.4047 2.4047 0.8843 0.8843 0.9024 0.9024 0.4722 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23727.75010698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.32365449
PAW double counting = 19831.25314494 -20075.99982636
entropy T*S EENTRO = -0.02554130
eigenvalues EBANDS = -1940.27304239
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92807585 eV
energy without entropy = -122.90253455 energy(sigma->0) = -122.91956208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1226
total energy-change (2. order) : 0.1643559E-02 (-0.5979019E-03)
number of electron 170.0000102 magnetization
augmentation part 54.0866118 magnetization
Broyden mixing:
rms(total) = 0.26378E-01 rms(broyden)= 0.26365E-01
rms(prec ) = 0.33165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1820
2.2132 1.9099 1.9099 0.9805 0.9805 0.8297 0.8297 0.4923 0.4923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23729.53521582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.32489077
PAW double counting = 19840.32472953 -20085.15397892
entropy T*S EENTRO = -0.02002969
eigenvalues EBANDS = -1938.41046990
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92643229 eV
energy without entropy = -122.90640260 energy(sigma->0) = -122.91975572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1498
total energy-change (2. order) :-0.1060540E-03 (-0.2470098E-03)
number of electron 170.0000101 magnetization
augmentation part 54.1019559 magnetization
Broyden mixing:
rms(total) = 0.10950E-01 rms(broyden)= 0.10466E-01
rms(prec ) = 0.14907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.4376 2.4376 1.3289 1.3289 0.8546 0.8546 0.9247 0.9247 0.4946 0.4946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23731.53793823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.33006563
PAW double counting = 19835.16419238 -20079.97103250
entropy T*S EENTRO = -0.01228582
eigenvalues EBANDS = -1936.44318155
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92653834 eV
energy without entropy = -122.91425252 energy(sigma->0) = -122.92244307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.5677247E-03 (-0.1137501E-03)
number of electron 170.0000101 magnetization
augmentation part 54.0951939 magnetization
Broyden mixing:
rms(total) = 0.53979E-02 rms(broyden)= 0.53605E-02
rms(prec ) = 0.83726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
2.7483 2.3321 1.5237 1.5237 1.0155 1.0155 0.8583 0.8583 0.7778 0.4951
0.4951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23734.30054586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.34819402
PAW double counting = 19829.78985772 -20074.60526401
entropy T*S EENTRO = -0.01582139
eigenvalues EBANDS = -1933.68716829
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92710607 eV
energy without entropy = -122.91128468 energy(sigma->0) = -122.92183227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.6987695E-03 (-0.3220700E-04)
number of electron 170.0000101 magnetization
augmentation part 54.0982755 magnetization
Broyden mixing:
rms(total) = 0.55083E-02 rms(broyden)= 0.54828E-02
rms(prec ) = 0.70670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
3.2151 2.4139 1.7168 1.7168 1.0084 1.0084 0.8649 0.8649 0.7617 0.7617
0.4948 0.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23736.55577977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.35819170
PAW double counting = 19828.89056784 -20073.68598724
entropy T*S EENTRO = -0.01402246
eigenvalues EBANDS = -1931.46441666
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92780483 eV
energy without entropy = -122.91378238 energy(sigma->0) = -122.92313068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.7270246E-03 (-0.1881109E-04)
number of electron 170.0000101 magnetization
augmentation part 54.0956022 magnetization
Broyden mixing:
rms(total) = 0.36358E-02 rms(broyden)= 0.35985E-02
rms(prec ) = 0.48790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
4.7025 2.5369 2.5369 1.4933 1.4933 1.0186 1.0186 0.8466 0.8466 0.4948
0.4948 0.7541 0.7541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23738.45155039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.36587604
PAW double counting = 19827.75549299 -20072.52729166
entropy T*S EENTRO = -0.01568440
eigenvalues EBANDS = -1929.59901619
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92853186 eV
energy without entropy = -122.91284746 energy(sigma->0) = -122.92330373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6901145E-03 (-0.1801845E-04)
number of electron 170.0000101 magnetization
augmentation part 54.0995991 magnetization
Broyden mixing:
rms(total) = 0.48838E-02 rms(broyden)= 0.48399E-02
rms(prec ) = 0.60164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
5.5583 2.5991 2.1576 2.1576 0.4947 0.4947 0.8604 0.8604 1.0386 1.0386
0.9508 0.9508 0.8982 0.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23739.86940454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.36873008
PAW double counting = 19829.98638948 -20074.72874385
entropy T*S EENTRO = -0.01360343
eigenvalues EBANDS = -1928.21623145
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92922197 eV
energy without entropy = -122.91561854 energy(sigma->0) = -122.92468750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.3230650E-04 (-0.3943315E-05)
number of electron 170.0000101 magnetization
augmentation part 54.0978380 magnetization
Broyden mixing:
rms(total) = 0.81646E-03 rms(broyden)= 0.76637E-03
rms(prec ) = 0.87975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
6.4680 2.5870 2.5870 1.7728 1.7728 1.1041 1.1041 0.4947 0.4947 0.8554
0.8554 0.9376 0.9376 0.7320 0.7320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23740.15873313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37005788
PAW double counting = 19829.46963889 -20074.21380138
entropy T*S EENTRO = -0.01471672
eigenvalues EBANDS = -1927.92534155
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92925428 eV
energy without entropy = -122.91453756 energy(sigma->0) = -122.92434871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4824070E-04 (-0.2793338E-05)
number of electron 170.0000101 magnetization
augmentation part 54.0979820 magnetization
Broyden mixing:
rms(total) = 0.74000E-03 rms(broyden)= 0.73862E-03
rms(prec ) = 0.91145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
6.9585 2.7389 2.5684 2.0188 2.0188 0.4947 0.4947 0.9809 0.9809 0.9748
0.9748 0.8605 0.8605 0.8423 0.8423 0.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23740.25461052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37067996
PAW double counting = 19829.96519974 -20074.70832589
entropy T*S EENTRO = -0.01463803
eigenvalues EBANDS = -1927.83124952
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92930252 eV
energy without entropy = -122.91466449 energy(sigma->0) = -122.92442318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1242473E-04 (-0.3599375E-06)
number of electron 170.0000101 magnetization
augmentation part 54.0976167 magnetization
Broyden mixing:
rms(total) = 0.40211E-03 rms(broyden)= 0.39522E-03
rms(prec ) = 0.42616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
7.2129 2.8173 2.4985 2.1584 2.1584 1.0502 1.0502 0.4947 0.4947 1.0543
1.0543 0.8549 0.8549 0.9761 0.8308 0.7569 0.7171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23740.28429132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37071796
PAW double counting = 19829.78353535 -20074.52625193
entropy T*S EENTRO = -0.01482541
eigenvalues EBANDS = -1927.80184133
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92931495 eV
energy without entropy = -122.91448953 energy(sigma->0) = -122.92437314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5038240E-05 (-0.3057302E-06)
number of electron 170.0000101 magnetization
augmentation part 54.0976167 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 7301.17110275
-Hartree energ DENC = -23740.28652895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37050614
PAW double counting = 19829.65410487 -20074.39700557
entropy T*S EENTRO = -0.01481333
eigenvalues EBANDS = -1927.79922488
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92931998 eV
energy without entropy = -122.91450665 energy(sigma->0) = -122.92438221
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
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 14963.31203 14785.98208-22448.14344 124.32615 -26.82642 -115.05784
Hartree 20055.31710 19932.80080-16247.85298 65.82646 -20.94946 -60.03039
E(xc) -852.96312 -853.10670 -852.27927 0.20430 0.02305 -0.20453
Local -38110.43731-37823.69883 35649.92716 -174.37556 43.12627 154.10885
n-local 14.19061 12.00312 11.39179 2.61171 -0.33717 -3.06365
augment 1192.59026 1194.13032 1191.54731 -1.82934 0.64381 2.47749
Kinetic 2422.52084 2436.08989 2380.69414 -15.73219 2.37015 21.22893
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3658752 -10.6956018 -9.6115733 1.0315193 -1.9497723 -0.5411355
in kB -36.8420863 -38.0139908 -34.1611687 3.6661953 -6.9298230 -1.9232877
external PRESSURE = -36.3390819 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
-----------------------------------------------------------------------------------------------
-.587E+01 -.472E+02 -.114E+03 0.751E+00 0.501E+02 0.116E+03 0.492E+01 -.289E+01 -.186E+01 0.887E-05 0.488E-03 0.476E-04
-.255E+02 0.928E+01 -.257E+04 0.254E+02 -.914E+01 0.256E+04 0.140E+00 -.227E-01 0.580E+01 -.133E-03 -.897E-04 -.246E-02
0.976E+01 0.528E+01 -.144E+04 -.798E+01 -.750E+01 0.144E+04 -.165E+01 0.209E+01 0.884E+00 -.369E-03 -.504E-05 -.210E-02
-.203E+02 -.108E+02 0.141E+04 0.180E+02 0.802E+01 -.141E+04 0.233E+01 0.266E+01 -.522E+00 0.122E-03 -.126E-03 -.198E-03
0.308E+02 0.294E+02 0.255E+04 -.307E+02 -.288E+02 -.254E+04 -.164E+00 -.456E+00 -.604E+01 0.125E-04 0.160E-03 0.155E-02
0.317E+02 -.212E+02 0.165E+03 -.276E+02 0.247E+02 -.165E+03 -.416E+01 -.348E+01 -.802E-01 0.229E-03 0.504E-03 -.188E-02
-.386E+02 -.576E+02 -.514E+03 0.373E+02 0.609E+02 0.510E+03 0.125E+01 -.342E+01 0.410E+01 0.263E-03 0.376E-03 -.803E-03
0.695E+02 -.780E+02 0.457E+02 -.791E+02 0.889E+02 -.599E+02 0.952E+01 -.107E+02 0.141E+02 -.525E-03 0.563E-03 -.301E-03
0.605E+02 -.560E+02 -.118E+04 -.715E+02 0.660E+02 0.120E+04 0.110E+02 -.997E+01 -.177E+02 0.147E-03 -.140E-03 -.119E-02
-.529E+02 0.560E+02 -.116E+04 0.633E+02 -.673E+02 0.118E+04 -.106E+02 0.115E+02 -.167E+02 -.226E-03 0.179E-03 -.132E-02
-.661E+02 0.410E+02 -.782E+02 0.686E+02 -.279E+02 0.101E+03 -.214E+01 -.136E+02 -.239E+02 0.540E-03 -.752E-03 -.109E-02
0.524E+02 0.483E+02 -.554E+03 -.559E+02 -.491E+02 0.552E+03 0.339E+01 0.658E+00 0.135E+01 -.193E-03 -.231E-03 -.735E-03
-.567E+02 0.410E+02 0.537E+03 0.612E+02 -.396E+02 -.534E+03 -.441E+01 -.168E+01 -.254E+01 0.234E-03 -.122E-03 -.145E-04
0.516E+02 0.519E+02 0.115E+04 -.624E+02 -.631E+02 -.117E+04 0.111E+02 0.116E+02 0.169E+02 -.980E-04 -.137E-03 0.179E-02
0.711E+02 0.632E+02 0.881E+02 -.730E+02 -.582E+02 -.117E+03 0.199E+01 -.493E+01 0.287E+02 -.487E-03 -.542E-03 0.544E-03
0.373E+02 -.606E+02 0.532E+03 -.350E+02 0.652E+02 -.529E+03 -.253E+01 -.461E+01 -.297E+01 -.161E-03 0.308E-03 -.470E-04
-.808E+02 -.858E+02 -.412E+02 0.910E+02 0.967E+02 0.570E+02 -.996E+01 -.106E+02 -.161E+02 0.375E-03 0.326E-03 -.747E-03
-.582E+02 -.564E+02 0.117E+04 0.685E+02 0.663E+02 -.119E+04 -.104E+02 -.100E+02 0.175E+02 0.982E-04 0.141E-03 0.176E-02
-.181E+03 -.594E+02 -.532E+02 0.213E+03 0.720E+02 0.579E+02 -.313E+02 -.125E+02 -.448E+01 -.362E-03 -.723E-03 -.214E-05
0.169E+03 0.137E+03 0.546E+02 -.196E+03 -.158E+03 -.568E+02 0.269E+02 0.206E+02 0.231E+01 0.456E-03 -.366E-03 -.180E-02
-.190E+02 0.456E+02 0.738E+02 0.205E+02 -.494E+02 -.798E+02 -.162E+01 0.409E+01 0.639E+01 0.779E-04 -.175E-03 -.339E-03
0.257E+02 0.377E+02 -.755E+02 -.280E+02 -.409E+02 0.832E+02 0.197E+01 0.300E+01 -.749E+01 -.958E-04 -.131E-03 0.280E-03
-----------------------------------------------------------------------------------------------
0.433E+01 0.327E+02 0.234E+01 -.107E-13 0.639E-13 -.384E-12 -.431E+01 -.327E+02 -.236E+01 -.876E-04 -.495E-03 -.906E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.01914 2.57725 6.47263 -0.200318 -0.000100 0.251464
2.23057 2.49891 9.63748 0.064000 0.115262 -0.475706
4.61590 0.08984 8.28706 0.137024 -0.135002 -0.186221
0.06020 0.09773 20.05680 -0.002818 -0.154427 0.290871
2.46324 2.48449 18.69059 -0.035757 0.146382 0.430560
2.67395 2.67643 1.79483 0.007260 0.006739 -0.915074
3.06855 3.52407 8.07723 -0.016152 -0.093797 -0.130608
0.69711 4.03887 6.51834 -0.102354 0.191209 -0.090202
0.81785 3.85629 9.91659 0.073620 -0.051280 0.416566
3.59176 1.09419 9.86511 -0.090673 0.135226 0.354960
3.60030 1.25254 6.65936 0.378475 -0.488935 -0.812038
1.21088 1.61930 8.11111 -0.099066 -0.193574 0.020742
3.52694 1.68358 0.13759 0.037740 -0.236773 0.326335
1.07554 1.09452 18.45581 0.265099 0.310239 -0.201939
1.16584 1.28298 1.68064 0.090945 0.079803 0.042655
1.66160 3.57601 0.12110 -0.191071 -0.023995 0.551312
4.04310 4.08915 1.77014 0.240374 0.266364 -0.317181
3.86016 3.87577 18.42605 -0.085587 -0.091784 -0.522792
2.97161 2.49440 3.80500 0.149279 0.189755 0.282884
1.84700 1.89813 4.51079 -0.291676 -0.129401 0.064923
3.79201 0.72869 5.83840 -0.088966 0.340750 0.391256
0.94540 0.93344 2.56279 -0.239379 -0.182660 0.227234
-----------------------------------------------------------------------------------
total drift: 0.020195 0.010775 -0.025606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.9293199841 eV
energy without entropy= -122.9145066495 energy(sigma->0) = -122.92438221
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.836 0.845 10.142 11.822
2 0.887 0.881 10.110 11.878
3 0.779 0.829 10.164 11.772
4 0.785 0.817 10.151 11.753
5 0.886 0.878 10.108 11.872
6 0.838 0.854 10.146 11.839
7 1.261 2.856 0.003 4.120
8 1.270 2.794 0.003 4.067
9 1.276 2.766 0.003 4.046
10 1.275 2.768 0.003 4.046
11 1.253 2.895 0.008 4.156
12 1.258 2.873 0.003 4.135
13 1.260 2.862 0.003 4.125
14 1.277 2.760 0.003 4.040
15 1.252 2.896 0.008 4.157
16 1.261 2.853 0.003 4.117
17 1.271 2.793 0.004 4.068
18 1.276 2.766 0.003 4.045
19 1.293 2.716 0.014 4.023
20 1.292 2.712 0.013 4.017
21 0.147 0.005 0.000 0.153
22 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 23.09 44.42 60.90 128.41
total amount of memory used by VASP MPI-rank0 92558. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3205. 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): 128.089
User time (sec): 107.402
System time (sec): 20.686
Elapsed time (sec): 128.305
Maximum memory used (kb): 701268.
Average memory used (kb): N/A
Minor page faults: 244714
Major page faults: 0
Voluntary context switches: 7390