vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.24 00:02:22
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 0.421 0.542 0.318- 8 1.95 20 2.01 12 2.01 11 2.09 7 2.16 2 3.12
2 0.476 0.532 0.473- 10 1.95 9 1.98 7 1.99 12 2.02 1 3.12
3 0.979 0.019 0.409- 7 2.05 12 2.05 9 2.11 8 2.15 10 2.16 11 2.25
4 0.007 0.015 0.002- 16 2.03 13 2.04 17 2.08 14 2.14 18 2.17 15 2.41
5 0.508 0.517 0.937- 18 1.95 14 1.98 16 2.01 13 2.03 6 3.14
6 0.562 0.557 0.092- 15 1.95 19 2.00 13 2.07 17 2.10 16 2.15 5 3.14
7 0.648 0.745 0.398- 2 1.99 3 2.05 1 2.16
8 0.148 0.851 0.318- 1 1.95 3 2.15
9 0.175 0.813 0.490- 2 1.98 3 2.11
10 0.757 0.237 0.488- 2 1.95 3 2.16
11 0.763 0.265 0.328- 21 1.00 1 2.09 3 2.25
12 0.262 0.344 0.398- 1 2.01 2 2.02 3 2.05
13 0.745 0.355 0.011- 5 2.03 4 2.04 6 2.07
14 0.218 0.222 0.921- 5 1.98 4 2.14
15 0.249 0.289 0.085- 22 1.03 6 1.95 4 2.41
16 0.351 0.760 0.010- 5 2.01 4 2.03 6 2.15
17 0.865 0.880 0.095- 4 2.08 6 2.10
18 0.799 0.800 0.920- 5 1.95 4 2.17
19 0.634 0.515 0.190- 20 1.55 6 2.00
20 0.360 0.415 0.224- 19 1.55 1 2.01
21 0.825 0.131 0.292- 11 1.00
22 0.213 0.217 0.133- 15 1.03
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)
0.421150290 0.542314010 0.318409690
0.476056670 0.532149830 0.473198770
0.979151070 0.019023920 0.408757010
0.006694100 0.014628630 0.002014730
0.507542570 0.517181830 0.936581950
0.561631900 0.556526610 0.091876610
0.648319010 0.744639720 0.398198500
0.147910740 0.850982350 0.317786910
0.175120170 0.812546980 0.489574020
0.757076400 0.236934070 0.487625940
0.763250720 0.265024640 0.327792570
0.262009660 0.343583720 0.398291540
0.745271140 0.355411820 0.011187780
0.217619570 0.221927050 0.921409870
0.249113990 0.288883580 0.085479950
0.350562350 0.759719280 0.010169400
0.865262020 0.880405710 0.094811500
0.798526780 0.800271700 0.920193750
0.633521280 0.514982320 0.189583780
0.359962570 0.414699700 0.224248730
0.824906800 0.131060440 0.292158270
0.213173820 0.216919630 0.133283960
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)
0.42115029 0.54231401 0.31840969
0.47605667 0.53214983 0.47319877
0.97915107 0.01902392 0.40875701
0.00669410 0.01462863 0.00201473
0.50754257 0.51718183 0.93658195
0.56163190 0.55652661 0.09187661
0.64831901 0.74463972 0.39819850
0.14791074 0.85098235 0.31778691
0.17512017 0.81254698 0.48957402
0.75707640 0.23693407 0.48762594
0.76325072 0.26502464 0.32779257
0.26200966 0.34358372 0.39829154
0.74527114 0.35541182 0.01118778
0.21761957 0.22192705 0.92140987
0.24911399 0.28888358 0.08547995
0.35056235 0.75971928 0.01016940
0.86526202 0.88040571 0.09481150
0.79852678 0.80027170 0.92019375
0.63352128 0.51498232 0.18958378
0.35996257 0.41469970 0.22424873
0.82490680 0.13106044 0.29215827
0.21317382 0.21691963 0.13328396
position of ions in cartesian coordinates (Angst):
1.99510263 2.56908789 6.39591000
2.25520898 2.52093743 9.50516532
4.63850299 0.09012145 8.21072074
0.03171176 0.06929977 0.04046997
2.40436619 2.45002997 18.81316444
2.66060195 2.63641681 1.84552966
3.07126220 3.52755941 7.99863147
0.70069311 4.03133316 6.38340019
0.82959153 3.84925443 9.83409572
3.58647532 1.12242066 9.79496455
3.61572474 1.25549328 6.58438434
1.24121050 1.62764885 8.00050037
3.53055061 1.68368175 0.22472945
1.03092266 1.05132836 18.50840218
1.18012023 1.36851952 1.71703966
1.66070850 3.59899535 0.20427320
4.09897981 4.17071956 1.90448293
3.78283696 3.79110312 18.48397392
3.00116135 2.43961030 3.80817805
1.70523988 1.96454445 4.50449449
3.90780624 0.62086869 5.86859652
1.00986194 1.02760686 2.67728100
--------------------------------------------------------------------------------------------------------
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 92559. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3206. 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 1350
Maximum index for augmentation-charges 2727 (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) : 0.2501846E+04 (-0.6618834E+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 = 8691.54869053
-Hartree energ DENC = -24901.04252216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.00286112
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00200614
eigenvalues EBANDS = 484.55233615
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2501.84649870 eV
energy without entropy = 2501.84850484 energy(sigma->0) = 2501.84716742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1180
total energy-change (2. order) :-0.2128103E+04 (-0.2052728E+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 = 8691.54869053
-Hartree energ DENC = -24901.04252216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.00286112
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00085494
eigenvalues EBANDS = -1643.55134121
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.74397254 eV
energy without entropy = 373.74482748 energy(sigma->0) = 373.74425752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4738900E+03 (-0.4603919E+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 = 8691.54869053
-Hartree energ DENC = -24901.04252216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.00286112
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00907689
eigenvalues EBANDS = -2117.45126704
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14602146 eV
energy without entropy = -100.15509835 energy(sigma->0) = -100.14904709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4342234E+02 (-0.4272141E+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 = 8691.54869053
-Hartree energ DENC = -24901.04252216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.00286112
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01179522
eigenvalues EBANDS = -2160.87632424
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.56836034 eV
energy without entropy = -143.58015556 energy(sigma->0) = -143.57229208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1573174E+01 (-0.1565434E+01)
number of electron 170.0000060 magnetization
augmentation part 56.8751160 magnetization
Broyden mixing:
rms(total) = 0.28628E+01 rms(broyden)= 0.28584E+01
rms(prec ) = 0.31223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -24901.04252216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.00286112
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01175262
eigenvalues EBANDS = -2162.44945556
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.14153425 eV
energy without entropy = -145.15328687 energy(sigma->0) = -145.14545179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2255650E+02 (-0.8347145E+01)
number of electron 170.0000068 magnetization
augmentation part 54.0349282 magnetization
Broyden mixing:
rms(total) = 0.11129E+01 rms(broyden)= 0.11104E+01
rms(prec ) = 0.11471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25080.24130661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.77556457
PAW double counting = 16466.35378193 -16699.30815301
entropy T*S EENTRO = 0.02268474
eigenvalues EBANDS = -1990.10883523
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.58503410 eV
energy without entropy = -122.60771883 energy(sigma->0) = -122.59259568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1331706E+00 (-0.1080757E+01)
number of electron 170.0000064 magnetization
augmentation part 54.1103223 magnetization
Broyden mixing:
rms(total) = 0.68300E+00 rms(broyden)= 0.68288E+00
rms(prec ) = 0.70597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
1.1002 1.6067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25084.65020224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.31994886
PAW double counting = 17949.43686985 -18186.42596625
entropy T*S EENTRO = 0.01460739
eigenvalues EBANDS = -1981.33469179
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.71820466 eV
energy without entropy = -122.73281205 energy(sigma->0) = -122.72307379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1859509E+00 (-0.1524026E+00)
number of electron 170.0000063 magnetization
augmentation part 54.1169362 magnetization
Broyden mixing:
rms(total) = 0.22766E+00 rms(broyden)= 0.22711E+00
rms(prec ) = 0.26272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
2.0504 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25084.47206030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.71180775
PAW double counting = 19414.45210461 -19657.81757540
entropy T*S EENTRO = -0.02324719
eigenvalues EBANDS = -1974.30451273
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.53225374 eV
energy without entropy = -122.50900655 energy(sigma->0) = -122.52450468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2252496E-01 (-0.3710742E-01)
number of electron 170.0000064 magnetization
augmentation part 54.1372100 magnetization
Broyden mixing:
rms(total) = 0.12301E+00 rms(broyden)= 0.12229E+00
rms(prec ) = 0.14137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
2.3264 0.9347 0.9347 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25087.80939617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.01108063
PAW double counting = 19840.50925597 -20085.43207381
entropy T*S EENTRO = 0.01443295
eigenvalues EBANDS = -1969.72425788
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.50972878 eV
energy without entropy = -122.52416173 energy(sigma->0) = -122.51453976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.3235700E-01 (-0.1087255E-01)
number of electron 170.0000064 magnetization
augmentation part 54.1101751 magnetization
Broyden mixing:
rms(total) = 0.66162E-01 rms(broyden)= 0.66065E-01
rms(prec ) = 0.80713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
2.3885 1.0097 1.0097 0.7971 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25096.46676559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.25510112
PAW double counting = 20029.71321818 -20275.26877065
entropy T*S EENTRO = 0.01858842
eigenvalues EBANDS = -1960.64997277
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47737178 eV
energy without entropy = -122.49596020 energy(sigma->0) = -122.48356792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.7022148E-02 (-0.5623672E-02)
number of electron 170.0000063 magnetization
augmentation part 54.0676412 magnetization
Broyden mixing:
rms(total) = 0.35710E-01 rms(broyden)= 0.35344E-01
rms(prec ) = 0.41873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
2.3800 1.7365 0.9334 0.9334 0.7406 0.7406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25103.27140689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37192205
PAW double counting = 20052.24297567 -20298.00283886
entropy T*S EENTRO = 0.00141486
eigenvalues EBANDS = -1953.73364599
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47034963 eV
energy without entropy = -122.47176449 energy(sigma->0) = -122.47082125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1891877E-02 (-0.2031313E-02)
number of electron 170.0000064 magnetization
augmentation part 54.0787805 magnetization
Broyden mixing:
rms(total) = 0.16794E-01 rms(broyden)= 0.16697E-01
rms(prec ) = 0.23282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.4128 2.2577 0.8467 0.8849 0.8849 0.7381 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25107.03791250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.38345985
PAW double counting = 20039.22597439 -20285.24071725
entropy T*S EENTRO = 0.01095799
eigenvalues EBANDS = -1949.73523351
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47224151 eV
energy without entropy = -122.48319950 energy(sigma->0) = -122.47589417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1458887E-03 (-0.2402245E-03)
number of electron 170.0000064 magnetization
augmentation part 54.0714424 magnetization
Broyden mixing:
rms(total) = 0.11689E-01 rms(broyden)= 0.11625E-01
rms(prec ) = 0.16204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
2.4786 2.4786 0.9313 0.9313 0.8477 0.8477 0.7419 0.7419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25110.73456157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.39937528
PAW double counting = 20028.90834118 -20275.02819761
entropy T*S EENTRO = 0.00479345
eigenvalues EBANDS = -1945.94336765
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47238740 eV
energy without entropy = -122.47718085 energy(sigma->0) = -122.47398521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3649724E-03 (-0.1049464E-03)
number of electron 170.0000064 magnetization
augmentation part 54.0770300 magnetization
Broyden mixing:
rms(total) = 0.51572E-02 rms(broyden)= 0.51403E-02
rms(prec ) = 0.93934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.5083 2.5083 1.0882 1.0882 0.7550 0.7550 0.9149 0.7872 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25113.16850634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.39693669
PAW double counting = 20019.88183729 -20266.07106357
entropy T*S EENTRO = 0.00698826
eigenvalues EBANDS = -1943.44017422
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47275237 eV
energy without entropy = -122.47974063 energy(sigma->0) = -122.47508179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.6391954E-03 (-0.3812278E-04)
number of electron 170.0000064 magnetization
augmentation part 54.0764891 magnetization
Broyden mixing:
rms(total) = 0.42201E-02 rms(broyden)= 0.42143E-02
rms(prec ) = 0.73450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
3.1466 2.4022 2.1860 1.0132 1.0132 0.7610 0.7610 0.8305 0.8305 0.7224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25115.71043908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.40767473
PAW double counting = 20014.97488150 -20261.15249350
entropy T*S EENTRO = 0.00592667
eigenvalues EBANDS = -1940.92017139
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47339156 eV
energy without entropy = -122.47931823 energy(sigma->0) = -122.47536712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1172167E-02 (-0.3700447E-04)
number of electron 170.0000064 magnetization
augmentation part 54.0775069 magnetization
Broyden mixing:
rms(total) = 0.34033E-02 rms(broyden)= 0.33870E-02
rms(prec ) = 0.44976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
3.5231 2.4423 2.1942 1.0341 1.0341 0.7536 0.7536 1.0089 0.7888 0.7888
0.7676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25119.49389075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.42839703
PAW double counting = 20009.42899534 -20255.55712646
entropy T*S EENTRO = 0.00729965
eigenvalues EBANDS = -1937.20946805
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47456373 eV
energy without entropy = -122.48186338 energy(sigma->0) = -122.47699695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.5065828E-03 (-0.1038570E-04)
number of electron 170.0000064 magnetization
augmentation part 54.0767476 magnetization
Broyden mixing:
rms(total) = 0.21012E-02 rms(broyden)= 0.20941E-02
rms(prec ) = 0.27673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
3.8247 2.4482 2.2120 1.9778 0.9981 0.9981 1.0034 0.7557 0.7557 0.8356
0.8356 0.6776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25120.64652394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.43131374
PAW double counting = 20009.78643328 -20255.90044443
entropy T*S EENTRO = 0.00642258
eigenvalues EBANDS = -1936.07350106
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47507031 eV
energy without entropy = -122.48149289 energy(sigma->0) = -122.47721117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4643006E-03 (-0.5379405E-05)
number of electron 170.0000064 magnetization
augmentation part 54.0769933 magnetization
Broyden mixing:
rms(total) = 0.60352E-03 rms(broyden)= 0.60086E-03
rms(prec ) = 0.89641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
6.0438 2.7656 2.3893 2.0445 0.7533 0.7533 1.0785 0.9543 0.9543 0.8787
0.8787 0.8158 0.6925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25121.59968114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.43445297
PAW double counting = 20012.58188809 -20258.67613356
entropy T*S EENTRO = 0.00677518
eigenvalues EBANDS = -1935.14406566
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47553461 eV
energy without entropy = -122.48230979 energy(sigma->0) = -122.47779301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1404083E-03 (-0.2383890E-05)
number of electron 170.0000064 magnetization
augmentation part 54.0771719 magnetization
Broyden mixing:
rms(total) = 0.43491E-03 rms(broyden)= 0.43458E-03
rms(prec ) = 0.49358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
6.5246 2.7893 2.4476 2.0969 1.1655 1.1655 1.0148 1.0148 0.7523 0.7523
0.8592 0.8592 0.7749 0.7016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25122.12292675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.43541352
PAW double counting = 20012.82858885 -20258.91793953
entropy T*S EENTRO = 0.00674454
eigenvalues EBANDS = -1934.62678518
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47567502 eV
energy without entropy = -122.48241956 energy(sigma->0) = -122.47792320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3007816E-04 (-0.3529926E-06)
number of electron 170.0000064 magnetization
augmentation part 54.0773642 magnetization
Broyden mixing:
rms(total) = 0.32916E-03 rms(broyden)= 0.32829E-03
rms(prec ) = 0.39232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7002
7.2771 3.0656 2.4901 1.9992 1.9992 0.7533 0.7533 0.9862 0.9862 0.9898
0.9898 0.8391 0.8391 0.8462 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25122.16600702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.43504334
PAW double counting = 20013.01382595 -20259.10543602
entropy T*S EENTRO = 0.00681843
eigenvalues EBANDS = -1934.58117930
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47570510 eV
energy without entropy = -122.48252353 energy(sigma->0) = -122.47797791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1495092E-04 (-0.2212029E-06)
number of electron 170.0000064 magnetization
augmentation part 54.0771662 magnetization
Broyden mixing:
rms(total) = 0.21858E-03 rms(broyden)= 0.21562E-03
rms(prec ) = 0.26378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6770
7.4138 3.1478 2.4885 2.1134 2.1134 0.9829 0.9829 0.7544 0.7544 0.9947
0.9947 0.8244 0.8244 0.9142 0.8419 0.6861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25122.20523889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.43541810
PAW double counting = 20013.19813064 -20259.28972982
entropy T*S EENTRO = 0.00667029
eigenvalues EBANDS = -1934.54219989
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.47572005 eV
energy without entropy = -122.48239034 energy(sigma->0) = -122.47794348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1985609E-05 (-0.6921764E-07)
number of electron 170.0000064 magnetization
augmentation part 54.0771662 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 8691.54869053
-Hartree energ DENC = -25122.20156626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.43543842
PAW double counting = 20013.18840576 -20259.28043690
entropy T*S EENTRO = 0.00672273
eigenvalues EBANDS = -1934.54551531
atomic energy EATOM = 17435.26881048
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---------------------------------------------------
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energy without entropy = -122.48244477 energy(sigma->0) = -122.47796295
--------------------------------------------------------------------------------------------------------
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soft charge-density along one line, 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
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Hartree 21476.88825 21276.36349-17631.08160 45.31355 -25.39544 -51.47066
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Total -10.0149506 -9.7681228 -7.1790266 0.9465020 -2.9695568 -0.8037185
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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
-----------------------------------------------------------------------------------------------
-.351E+02 -.482E+02 -.201E+03 0.289E+02 0.508E+02 0.201E+03 0.679E+01 -.258E+01 0.110E+00 0.147E-03 -.618E-03 -.135E-02
-.200E+02 0.112E+02 -.265E+04 0.205E+02 -.114E+02 0.264E+04 -.640E+00 0.126E+00 0.658E+01 -.257E-04 -.188E-04 -.324E-02
0.877E+01 0.360E+01 -.154E+04 -.738E+01 -.561E+01 0.154E+04 -.142E+01 0.205E+01 0.144E+01 -.174E-04 0.198E-03 -.272E-02
-.583E+01 0.192E+01 0.152E+04 0.349E+01 -.495E+01 -.151E+04 0.209E+01 0.280E+01 -.303E+01 0.156E-03 0.272E-03 0.193E-02
0.491E+02 0.474E+02 0.262E+04 -.479E+02 -.458E+02 -.261E+04 -.151E+01 -.187E+01 -.594E+01 0.490E-04 -.120E-04 0.360E-02
-.195E+02 -.743E+02 0.246E+03 0.223E+02 0.762E+02 -.244E+03 -.977E+00 0.226E+00 -.177E+01 -.174E-03 -.618E-03 0.570E-03
-.487E+02 -.706E+02 -.538E+03 0.486E+02 0.753E+02 0.532E+03 0.448E+00 -.441E+01 0.593E+01 0.604E-04 0.324E-04 -.787E-03
0.788E+02 -.911E+02 0.184E+02 -.889E+02 0.103E+03 -.330E+02 0.957E+01 -.107E+02 0.152E+02 -.227E-03 0.193E-03 -.612E-03
0.630E+02 -.558E+02 -.123E+04 -.743E+02 0.653E+02 0.124E+04 0.113E+02 -.943E+01 -.190E+02 0.363E-06 -.250E-04 -.117E-02
-.597E+02 0.641E+02 -.120E+04 0.709E+02 -.765E+02 0.122E+04 -.109E+02 0.122E+02 -.172E+02 -.242E-04 0.266E-04 -.117E-02
-.560E+02 0.350E+02 -.104E+03 0.556E+02 -.185E+02 0.123E+03 0.100E+01 -.173E+02 -.195E+02 0.221E-03 -.779E-04 -.732E-03
0.624E+02 0.646E+02 -.593E+03 -.668E+02 -.674E+02 0.593E+03 0.384E+01 0.212E+01 0.856E+00 -.781E-04 -.576E-04 -.892E-03
-.713E+02 0.428E+02 0.577E+03 0.779E+02 -.417E+02 -.575E+03 -.653E+01 -.146E+01 -.204E+01 0.340E-04 0.670E-04 0.643E-03
0.511E+02 0.523E+02 0.120E+04 -.617E+02 -.637E+02 -.122E+04 0.110E+02 0.118E+02 0.186E+02 -.126E-03 -.120E-03 0.107E-02
0.104E+03 0.889E+02 0.134E+03 -.113E+03 -.885E+02 -.160E+03 0.771E+01 -.193E+01 0.278E+02 -.265E-03 -.823E-04 0.337E-03
0.321E+02 -.772E+02 0.561E+03 -.290E+02 0.837E+02 -.557E+03 -.323E+01 -.651E+01 -.389E+01 0.598E-04 -.183E-04 0.568E-03
-.563E+02 -.637E+02 -.352E+02 0.632E+02 0.720E+02 0.533E+02 -.785E+01 -.915E+01 -.190E+02 0.222E-03 0.194E-03 0.499E-03
-.739E+02 -.703E+02 0.121E+04 0.860E+02 0.816E+02 -.123E+04 -.115E+02 -.107E+02 0.174E+02 0.105E-03 0.856E-04 0.103E-02
-.182E+03 -.311E+02 -.672E+02 0.211E+03 0.378E+02 0.772E+02 -.293E+02 -.698E+01 -.873E+01 0.157E-03 -.221E-03 0.217E-03
0.170E+03 0.115E+03 0.776E+02 -.195E+03 -.130E+03 -.859E+02 0.263E+02 0.143E+02 0.703E+01 0.180E-03 -.615E-04 -.513E-03
-.188E+02 0.477E+02 0.624E+02 0.207E+02 -.517E+02 -.677E+02 -.233E+01 0.477E+01 0.534E+01 -.503E-04 0.121E-03 -.136E-04
0.232E+02 0.380E+02 -.644E+02 -.245E+02 -.398E+02 0.689E+02 0.123E+01 0.225E+01 -.623E+01 0.345E-04 0.101E-03 -.146E-03
-----------------------------------------------------------------------------------------------
-.500E+01 0.304E+02 0.407E-01 -.853E-13 0.568E-13 0.122E-11 0.500E+01 -.304E+02 -.280E-01 0.438E-03 -.639E-03 -.291E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.99510 2.56909 6.39591 0.531021 -0.024671 -0.311629
2.25521 2.52094 9.50517 -0.155665 -0.112936 0.437038
4.63850 0.09012 8.21072 -0.024537 0.036630 -0.420700
0.03171 0.06930 0.04047 -0.240844 -0.228389 0.318740
2.40437 2.45003 18.81316 -0.320584 -0.303545 -0.196041
2.66060 2.63642 1.84553 1.874155 2.111524 -0.289387
3.07126 3.52756 7.99863 0.346649 0.353980 -0.675401
0.70069 4.03133 6.38340 -0.532992 0.743075 0.674515
0.82959 3.84925 9.83410 -0.010780 0.036608 0.290685
3.58648 1.12242 9.79496 0.210498 -0.180376 0.228560
3.61572 1.25549 6.58438 0.676653 -0.823340 -0.432239
1.24121 1.62765 8.00050 -0.552176 -0.664937 0.525199
3.53055 1.68368 0.22473 0.104090 -0.292306 0.035102
1.03092 1.05133 18.50840 0.336576 0.413472 0.044527
1.18012 1.36852 1.71704 -1.274522 -1.574772 2.121702
1.66071 3.59900 0.20427 -0.122771 0.008710 0.517359
4.09898 4.17072 1.90448 -0.913577 -0.939626 -0.832154
3.78284 3.79110 18.48397 0.563562 0.553342 -0.381805
3.00116 2.43961 3.80818 -0.727798 -0.235519 1.272079
1.70524 1.96454 4.50449 0.681036 -0.037558 -1.233509
3.90781 0.62087 5.86860 -0.410780 0.746987 0.077710
1.00986 1.02761 2.67728 -0.037215 0.413647 -1.770350
-----------------------------------------------------------------------------------
total drift: -0.001511 0.018329 0.009745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4757220379 eV
energy without entropy= -122.4824447692 energy(sigma->0) = -122.47796295
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.825 0.884 10.170 11.879
2 0.880 0.923 10.134 11.936
3 0.781 0.811 10.149 11.742
4 0.795 0.808 10.142 11.745
5 0.882 0.909 10.124 11.915
6 0.836 0.878 10.161 11.874
7 1.260 2.863 0.004 4.127
8 1.271 2.792 0.003 4.066
9 1.275 2.768 0.004 4.047
10 1.274 2.769 0.003 4.046
11 1.251 2.892 0.007 4.150
12 1.257 2.885 0.004 4.147
13 1.260 2.869 0.004 4.133
14 1.278 2.756 0.003 4.037
15 1.254 2.885 0.008 4.147
16 1.262 2.858 0.003 4.124
17 1.279 2.752 0.003 4.035
18 1.274 2.769 0.004 4.047
19 1.299 2.696 0.010 4.004
20 1.295 2.703 0.010 4.008
21 0.144 0.005 0.000 0.150
22 0.135 0.004 0.000 0.140
--------------------------------------------------
tot 23.07 44.48 60.95 128.50
total amount of memory used by VASP MPI-rank0 92559. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3206. 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): 133.944
User time (sec): 112.952
System time (sec): 20.992
Elapsed time (sec): 134.548
Maximum memory used (kb): 701356.
Average memory used (kb): N/A
Minor page faults: 251760
Major page faults: 0
Voluntary context switches: 8086