vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.24 00:02:21
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 250
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.570 0.319- 7 2.04 8 2.04 20 2.11 12 2.13 11 2.14 2 3.14
2 0.467 0.518 0.466- 10 1.97 9 1.98 7 2.00 12 2.03 1 3.14
3 0.975 0.021 0.405- 7 2.05 12 2.06 11 2.12 8 2.15 9 2.15 10 2.15
4 0.019 0.026 0.005- 13 2.05 16 2.06 14 2.11 17 2.17 18 2.18 15 2.20
5 0.516 0.522 0.943- 18 1.96 14 1.99 16 2.00 13 2.01 6 3.22
6 0.554 0.559 0.094- 17 2.01 15 2.10 19 2.12 13 2.14 16 2.15 5 3.22
7 0.650 0.737 0.397- 2 2.00 1 2.04 3 2.05
8 0.131 0.845 0.319- 1 2.04 3 2.15
9 0.179 0.813 0.483- 2 1.98 3 2.15
10 0.758 0.230 0.481- 2 1.97 3 2.15
11 0.734 0.213 0.333- 21 1.05 3 2.12 1 2.14
12 0.250 0.352 0.393- 2 2.03 3 2.06 1 2.13
13 0.731 0.346 0.014- 5 2.01 4 2.05 6 2.14
14 0.223 0.227 0.929- 5 1.99 4 2.11
15 0.232 0.259 0.081- 22 1.08 6 2.10 4 2.20
16 0.351 0.748 0.014- 5 2.00 4 2.06 6 2.15
17 0.856 0.859 0.093- 6 2.01 4 2.17
18 0.811 0.804 0.928- 5 1.96 4 2.18
19 0.405 0.549 0.188- 20 1.37 6 2.12
20 0.634 0.568 0.227- 19 1.37 1 2.11
21 0.875 0.124 0.300- 11 1.05
22 0.148 0.131 0.118- 15 1.08
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.4814635560
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.2299028600)
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 : 476.4357
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 21.229902860 0.000000000 0.000000000 0.047103371
length of vectors
4.737270000 4.737270000 21.229902860 0.211092042 0.211092042 0.047103371
position of ions in fractional coordinates (direct lattice)
0.463579910 0.570003290 0.319046210
0.466575530 0.518043310 0.466445450
0.975203940 0.021083680 0.405465370
0.019440780 0.026418160 0.004963430
0.516004200 0.521957090 0.943006080
0.554230730 0.559160350 0.093985280
0.650298410 0.736638780 0.397025720
0.130986180 0.844889730 0.319013050
0.179036540 0.812579230 0.483196960
0.758456420 0.230006390 0.481468870
0.734240770 0.212786490 0.332705520
0.249905490 0.352356540 0.392871700
0.731297190 0.346226600 0.014351760
0.223121140 0.226930580 0.928941870
0.232129960 0.259009580 0.081075550
0.350746990 0.747644540 0.013868010
0.855881870 0.859012250 0.093042510
0.811350770 0.803985480 0.927810750
0.404629630 0.548812110 0.188264070
0.634431820 0.567593810 0.227479150
0.874765780 0.124153270 0.300244750
0.147519640 0.130526120 0.118363160
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 0.047103371 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.047103371
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 = 62208
max r-space proj IRMAX = 1489 max aug-charges IRDMAX= 6030
dimension x,y,z NGX = 24 NGY = 24 NGZ = 108
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 216
support grid NGXF= 48 NGYF= 48 NGZF= 216
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.46 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.91 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 34.62*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. = 21.66 146.14
Fermi-wavevector in a.u.,A,eV,Ry = 1.161154 2.194262 18.344435 1.348278
Thomas-Fermi vector in A = 2.297729
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 : 476.44
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 21.229902860 0.000000000 0.000000000 0.047103371
length of vectors
4.737270000 4.737270000 21.229902860 0.211092042 0.211092042 0.047103371
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)
0.46357991 0.57000329 0.31904621
0.46657553 0.51804331 0.46644545
0.97520394 0.02108368 0.40546537
0.01944078 0.02641816 0.00496343
0.51600420 0.52195709 0.94300608
0.55423073 0.55916035 0.09398528
0.65029841 0.73663878 0.39702572
0.13098618 0.84488973 0.31901305
0.17903654 0.81257923 0.48319696
0.75845642 0.23000639 0.48146887
0.73424077 0.21278649 0.33270552
0.24990549 0.35235654 0.39287170
0.73129719 0.34622660 0.01435176
0.22312114 0.22693058 0.92894187
0.23212996 0.25900958 0.08107555
0.35074699 0.74764454 0.01386801
0.85588187 0.85901225 0.09304251
0.81135077 0.80398548 0.92781075
0.40462963 0.54881211 0.18826407
0.63443182 0.56759381 0.22747915
0.87476578 0.12415327 0.30024475
0.14751964 0.13052612 0.11836316
position of ions in cartesian coordinates (Angst):
2.19610320 2.70025949 6.77332005
2.21029426 2.45411103 9.90259159
4.61980437 0.09987908 8.60799042
0.09209622 0.12514996 0.10537314
2.44445122 2.47265166 20.01992747
2.62554061 2.64889355 1.99529836
3.08063915 3.48965679 8.42881747
0.62051690 4.00247077 6.77261606
0.84814443 3.84940721 10.25822452
3.59301284 1.08960237 10.22153734
3.47829677 1.00802706 7.06330587
1.18386978 1.66920807 8.34062803
3.46435224 1.64016889 0.30468647
1.05698508 1.07503143 19.72134566
1.09966230 1.22699831 1.72122605
1.66158319 3.54179405 0.29441651
4.05454351 4.06937296 1.97528345
3.84358766 3.80869629 19.69733209
1.91683981 2.59987114 3.99682792
3.00547483 2.68884513 4.82936026
4.14400169 0.58814756 6.37416688
0.69884036 0.61833747 2.51283839
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8653
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 8678
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 8678
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 8643
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 8643
maximum and minimum number of plane-waves per node : 8678 8643
maximum number of plane-waves: 8678
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 34
IXMIN= -8 IYMIN= -8 IZMIN= -34
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 97229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3347. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 36344. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 69
(NGX = 48 NGY = 48 NGZ =216)
gives a total of 15525 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 1407
Maximum index for augmentation-charges 2835 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.227
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 7
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.2485128E+04 (-0.6562512E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28081.04473119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.64495629
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02051913
eigenvalues EBANDS = 410.34148454
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2485.12757564 eV
energy without entropy = 2485.14809477 energy(sigma->0) = 2485.13441535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1172
total energy-change (2. order) :-0.2121765E+04 (-0.2048708E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28081.04473119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.64495629
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00377996
eigenvalues EBANDS = -1711.44808700
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.36230319 eV
energy without entropy = 363.35852323 energy(sigma->0) = 363.36104321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1130
total energy-change (2. order) :-0.4648687E+03 (-0.4535578E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28081.04473119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.64495629
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00198250
eigenvalues EBANDS = -2176.31500134
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.50640862 eV
energy without entropy = -101.50839111 energy(sigma->0) = -101.50706945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4149028E+02 (-0.4070499E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28081.04473119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.64495629
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01177535
eigenvalues EBANDS = -2217.81506938
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.99668381 eV
energy without entropy = -143.00845915 energy(sigma->0) = -143.00060892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1740157E+01 (-0.1731082E+01)
number of electron 170.0000157 magnetization
augmentation part 56.9107718 magnetization
Broyden mixing:
rms(total) = 0.28346E+01 rms(broyden)= 0.28300E+01
rms(prec ) = 0.30706E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28081.04473119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.64495629
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01182769
eigenvalues EBANDS = -2219.55527922
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.73684130 eV
energy without entropy = -144.74866899 energy(sigma->0) = -144.74078386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2238130E+02 (-0.8628511E+01)
number of electron 170.0000134 magnetization
augmentation part 53.8745701 magnetization
Broyden mixing:
rms(total) = 0.10758E+01 rms(broyden)= 0.10730E+01
rms(prec ) = 0.11134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9000
0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28259.32337188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.40764915
PAW double counting = 16330.73857599 -16562.46360868
entropy T*S EENTRO = -0.03193974
eigenvalues EBANDS = -2049.47463228
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.35554252 eV
energy without entropy = -122.32360278 energy(sigma->0) = -122.34489594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.2001454E+00 (-0.1129739E+01)
number of electron 170.0000133 magnetization
augmentation part 54.1322515 magnetization
Broyden mixing:
rms(total) = 0.72554E+00 rms(broyden)= 0.72464E+00
rms(prec ) = 0.75658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
1.0911 1.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28246.58827179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.49134248
PAW double counting = 17703.86280001 -17939.74713065
entropy T*S EENTRO = 0.01445803
eigenvalues EBANDS = -2057.38067088
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.55568788 eV
energy without entropy = -122.57014591 energy(sigma->0) = -122.56050722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1833527E-01 (-0.3323124E+00)
number of electron 170.0000135 magnetization
augmentation part 54.0093155 magnetization
Broyden mixing:
rms(total) = 0.43113E+00 rms(broyden)= 0.42988E+00
rms(prec ) = 0.48511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
1.9235 1.0060 0.5354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28258.73527013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.38519424
PAW double counting = 18547.67970413 -18786.69604256
entropy T*S EENTRO = -0.02930053
eigenvalues EBANDS = -2041.93342268
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.53735260 eV
energy without entropy = -122.50805207 energy(sigma->0) = -122.52758576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.3607607E+00 (-0.1004459E+00)
number of electron 170.0000136 magnetization
augmentation part 54.0844894 magnetization
Broyden mixing:
rms(total) = 0.10646E+00 rms(broyden)= 0.10574E+00
rms(prec ) = 0.12002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.3364 0.9076 0.9076 0.5453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28256.17081440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.27455710
PAW double counting = 19352.41433492 -19594.86601783
entropy T*S EENTRO = -0.02988032
eigenvalues EBANDS = -2040.59055630
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.17659189 eV
energy without entropy = -122.14671158 energy(sigma->0) = -122.16663179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.4246036E-02 (-0.2420720E-01)
number of electron 170.0000135 magnetization
augmentation part 54.0775386 magnetization
Broyden mixing:
rms(total) = 0.63510E-01 rms(broyden)= 0.62786E-01
rms(prec ) = 0.72750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
2.3663 0.9633 0.9633 0.6460 0.6460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28264.03583165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.55502858
PAW double counting = 19621.92662841 -19865.31581058
entropy T*S EENTRO = -0.01935411
eigenvalues EBANDS = -2032.08328351
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18083793 eV
energy without entropy = -122.16148382 energy(sigma->0) = -122.17438656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2469039E-02 (-0.6210962E-02)
number of electron 170.0000134 magnetization
augmentation part 54.0129509 magnetization
Broyden mixing:
rms(total) = 0.56214E-01 rms(broyden)= 0.55488E-01
rms(prec ) = 0.68755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.3344 1.1031 0.9310 0.9310 0.5399 0.5399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28270.08197689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.69740076
PAW double counting = 19641.09333848 -19884.60561456
entropy T*S EENTRO = -0.03253480
eigenvalues EBANDS = -2026.04570489
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18330697 eV
energy without entropy = -122.15077217 energy(sigma->0) = -122.17246204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2513660E-02 (-0.1994546E-02)
number of electron 170.0000134 magnetization
augmentation part 54.0429078 magnetization
Broyden mixing:
rms(total) = 0.31701E-01 rms(broyden)= 0.30915E-01
rms(prec ) = 0.37693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
2.3969 2.0560 0.9019 0.9019 0.9236 0.4846 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28271.57697401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.70202604
PAW double counting = 19641.33498575 -19885.03394239
entropy T*S EENTRO = -0.02187580
eigenvalues EBANDS = -2024.37679784
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18079331 eV
energy without entropy = -122.15891751 energy(sigma->0) = -122.17350138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7159169E-04 (-0.6545635E-03)
number of electron 170.0000135 magnetization
augmentation part 54.0282275 magnetization
Broyden mixing:
rms(total) = 0.11641E-01 rms(broyden)= 0.11546E-01
rms(prec ) = 0.16683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
2.4673 2.4673 0.9574 0.9574 0.8087 0.8087 0.4844 0.4844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28277.20332051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.74728873
PAW double counting = 19647.49474044 -19891.41155213
entropy T*S EENTRO = -0.02585643
eigenvalues EBANDS = -2018.57380676
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18072172 eV
energy without entropy = -122.15486529 energy(sigma->0) = -122.17210291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3120416E-04 (-0.1651473E-03)
number of electron 170.0000134 magnetization
augmentation part 54.0403613 magnetization
Broyden mixing:
rms(total) = 0.11787E-01 rms(broyden)= 0.11712E-01
rms(prec ) = 0.16399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
2.5825 2.1554 1.4742 1.0076 1.0076 0.8370 0.8370 0.4821 0.4821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28279.89740061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.73379180
PAW double counting = 19643.60003506 -19887.61848762
entropy T*S EENTRO = -0.02347685
eigenvalues EBANDS = -2015.76699964
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18075292 eV
energy without entropy = -122.15727607 energy(sigma->0) = -122.17292731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1611828E-03 (-0.9520267E-04)
number of electron 170.0000134 magnetization
augmentation part 54.0340007 magnetization
Broyden mixing:
rms(total) = 0.52171E-02 rms(broyden)= 0.50492E-02
rms(prec ) = 0.83890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
2.6875 2.3309 2.0329 0.8539 0.8539 0.9577 0.9577 0.9219 0.4823 0.4823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28283.62383750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.75937681
PAW double counting = 19639.03712893 -19882.96748235
entropy T*S EENTRO = -0.02579425
eigenvalues EBANDS = -2012.15209068
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18091411 eV
energy without entropy = -122.15511986 energy(sigma->0) = -122.17231602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1330
total energy-change (2. order) :-0.6077203E-03 (-0.4285023E-04)
number of electron 170.0000134 magnetization
augmentation part 54.0333896 magnetization
Broyden mixing:
rms(total) = 0.45932E-02 rms(broyden)= 0.45652E-02
rms(prec ) = 0.66076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
3.3666 2.5087 1.6049 1.6049 0.9474 0.9474 0.8504 0.8504 0.7973 0.4821
0.4821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28287.15671177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.77311977
PAW double counting = 19632.08848565 -19875.98172340
entropy T*S EENTRO = -0.02606342
eigenvalues EBANDS = -2008.67041359
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18152183 eV
energy without entropy = -122.15545841 energy(sigma->0) = -122.17283402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.6969487E-03 (-0.2324649E-04)
number of electron 170.0000134 magnetization
augmentation part 54.0346312 magnetization
Broyden mixing:
rms(total) = 0.34628E-02 rms(broyden)= 0.34613E-02
rms(prec ) = 0.45217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
3.8732 2.4895 1.8169 1.8169 0.4822 0.4822 0.8542 0.8542 0.9578 0.9578
0.9175 0.7456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28289.55489267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78129598
PAW double counting = 19628.97953361 -19872.86490820
entropy T*S EENTRO = -0.02580971
eigenvalues EBANDS = -2006.28922272
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18221877 eV
energy without entropy = -122.15640907 energy(sigma->0) = -122.17361554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.6138196E-03 (-0.7479283E-05)
number of electron 170.0000134 magnetization
augmentation part 54.0348049 magnetization
Broyden mixing:
rms(total) = 0.18106E-02 rms(broyden)= 0.18054E-02
rms(prec ) = 0.23727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
5.5601 2.7933 2.4800 1.4654 1.4654 0.8670 0.8670 0.9302 0.9302 0.4822
0.4822 0.8383 0.7030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28291.00636473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78805516
PAW double counting = 19630.31602581 -19874.17931847
entropy T*S EENTRO = -0.02564092
eigenvalues EBANDS = -2004.86737437
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18283259 eV
energy without entropy = -122.15719167 energy(sigma->0) = -122.17428562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4595408E-03 (-0.7609751E-05)
number of electron 170.0000134 magnetization
augmentation part 54.0357652 magnetization
Broyden mixing:
rms(total) = 0.13466E-02 rms(broyden)= 0.13192E-02
rms(prec ) = 0.15144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
6.4015 2.8651 2.4651 1.5979 1.5979 0.8736 0.8736 0.9276 0.9276 0.4821
0.4821 0.8010 0.8010 0.6729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28291.97069974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78895372
PAW double counting = 19632.13907661 -19875.98547319
entropy T*S EENTRO = -0.02532824
eigenvalues EBANDS = -2003.92160622
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18329213 eV
energy without entropy = -122.15796390 energy(sigma->0) = -122.17484939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.8580882E-04 (-0.9423825E-06)
number of electron 170.0000134 magnetization
augmentation part 54.0356277 magnetization
Broyden mixing:
rms(total) = 0.73568E-03 rms(broyden)= 0.73533E-03
rms(prec ) = 0.80931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6303
7.0776 2.8946 2.5163 1.9216 1.9216 1.0551 1.0551 0.8921 0.8921 0.8938
0.8938 0.4821 0.4821 0.7885 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28292.13460515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78773211
PAW double counting = 19632.43141104 -19876.28220694
entropy T*S EENTRO = -0.02543186
eigenvalues EBANDS = -2003.75206206
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18337794 eV
energy without entropy = -122.15794608 energy(sigma->0) = -122.17490066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.6529963E-04 (-0.7451909E-06)
number of electron 170.0000134 magnetization
augmentation part 54.0354336 magnetization
Broyden mixing:
rms(total) = 0.47101E-03 rms(broyden)= 0.46495E-03
rms(prec ) = 0.56212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
7.8333 3.1424 2.5518 2.2839 1.6111 1.1122 1.1122 0.9143 0.9143 0.4822
0.4822 0.8546 0.8546 0.8701 0.8701 0.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28292.20606669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78704093
PAW double counting = 19632.94649272 -19876.80360031
entropy T*S EENTRO = -0.02552479
eigenvalues EBANDS = -2003.67357004
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18344324 eV
energy without entropy = -122.15791846 energy(sigma->0) = -122.17493498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1538855E-04 (-0.3120956E-06)
number of electron 170.0000134 magnetization
augmentation part 54.0355138 magnetization
Broyden mixing:
rms(total) = 0.22027E-03 rms(broyden)= 0.21914E-03
rms(prec ) = 0.24551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
8.0173 3.2141 2.4428 2.3645 1.6392 1.4375 1.0260 1.0260 0.9566 0.9566
0.8720 0.8720 0.4822 0.4822 0.7901 0.7901 0.6774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28292.21709226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78736394
PAW double counting = 19633.09230774 -19876.95062841
entropy T*S EENTRO = -0.02547309
eigenvalues EBANDS = -2003.66172148
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18345863 eV
energy without entropy = -122.15798554 energy(sigma->0) = -122.17496760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.3698620E-05 (-0.1027087E-06)
number of electron 170.0000134 magnetization
augmentation part 54.0355138 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 11945.84371947
-Hartree energ DENC = -28292.21360252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78756259
PAW double counting = 19633.06499672 -19876.92351707
entropy T*S EENTRO = -0.02545152
eigenvalues EBANDS = -2003.66523547
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18346233 eV
energy without entropy = -122.15801081 energy(sigma->0) = -122.17497849
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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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 288.67925 288.67925 288.67925
Ewald 19693.30580 19288.95197-27036.43629 56.44468 7.24219 13.23838
Hartree 24644.77174 24407.86359-20760.43630 32.15566 8.38947 -5.05301
E(xc) -851.92508 -852.60981 -851.77793 0.06068 -0.05367 -0.06343
Local -47402.13557-46795.17207 44764.35303 -86.15653 -15.82570 3.42719
n-local 15.33165 9.32383 16.95575 1.15064 -0.09723 -0.10080
augment 1191.21678 1194.96778 1189.61742 -0.43768 0.05079 -1.22263
Kinetic 2408.27133 2444.02351 2380.32924 -2.07984 -0.20904 -4.91285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.4840947 -13.9719390 -8.7158217 1.1376113 -0.5031833 5.3128606
in kB -41.9820220 -46.9854055 -29.3099204 3.8256056 -1.6921254 17.8663040
external PRESSURE = -39.4257826 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 476.44
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 21.229902860 0.000000000 0.000000000 0.047103371
length of vectors
4.737270000 4.737270000 21.229902860 0.211092042 0.211092042 0.047103371
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.396E+02 0.134E+02 -.145E+03 -.423E+02 -.898E+01 0.147E+03 0.235E+01 -.421E+01 -.202E+01 0.242E-03 -.775E-03 0.241E-02
-.347E+01 0.300E+02 -.276E+04 0.333E+01 -.300E+02 0.276E+04 -.621E-01 -.184E+00 0.519E+01 0.609E-04 0.827E-04 0.924E-03
-.462E+02 0.229E+01 -.163E+04 0.470E+02 -.298E+01 0.163E+04 -.348E+00 0.338E+00 0.127E+01 -.348E-03 0.104E-03 0.172E-02
0.223E+02 0.251E+02 0.159E+04 -.229E+02 -.259E+02 -.159E+04 0.178E+00 0.208E+00 0.343E+00 0.115E-03 0.282E-03 -.145E-02
0.312E+02 0.268E+02 0.275E+04 -.300E+02 -.257E+02 -.274E+04 -.144E+01 -.131E+01 -.576E+01 -.253E-04 -.171E-03 -.752E-03
-.404E+02 0.152E+02 0.177E+03 0.430E+02 -.106E+02 -.179E+03 -.274E+01 -.418E+01 0.121E+01 -.104E-03 -.826E-03 -.193E-02
-.514E+02 -.588E+02 -.622E+03 0.534E+02 0.647E+02 0.622E+03 -.153E+01 -.573E+01 0.481E+00 0.202E-03 -.889E-05 0.168E-03
0.564E+02 -.550E+02 0.287E+02 -.660E+02 0.610E+02 -.408E+02 0.102E+02 -.635E+01 0.121E+02 -.736E-04 -.779E-05 0.675E-03
0.600E+02 -.617E+02 -.128E+04 -.706E+02 0.722E+02 0.130E+04 0.105E+02 -.104E+02 -.189E+02 -.976E-05 0.338E-04 -.765E-03
-.577E+02 0.569E+02 -.127E+04 0.686E+02 -.681E+02 0.129E+04 -.109E+02 0.113E+02 -.183E+02 0.821E-04 -.724E-04 -.820E-03
0.363E+00 0.277E+02 -.910E+02 -.178E+02 -.237E+02 0.104E+03 0.185E+02 -.455E+01 -.150E+02 -.163E-03 0.216E-03 0.561E-03
0.697E+02 0.432E+02 -.547E+03 -.750E+02 -.422E+02 0.542E+03 0.529E+01 -.138E+01 0.489E+01 0.331E-04 -.177E-03 0.248E-03
-.533E+02 0.473E+02 0.578E+03 0.567E+02 -.473E+02 -.573E+03 -.315E+01 -.403E+00 -.333E+01 -.463E-04 -.991E-04 -.207E-03
0.486E+02 0.493E+02 0.127E+04 -.584E+02 -.596E+02 -.129E+04 0.102E+02 0.107E+02 0.191E+02 0.174E-04 0.202E-04 0.845E-03
0.419E+02 0.355E+02 0.101E+03 -.391E+02 -.245E+02 -.117E+03 -.393E+01 -.127E+02 0.183E+02 0.131E-03 0.977E-04 -.347E-03
0.394E+02 -.651E+02 0.582E+03 -.381E+02 0.704E+02 -.578E+03 -.173E+01 -.506E+01 -.313E+01 -.981E-04 -.787E-04 -.157E-03
-.663E+02 -.718E+02 -.110E+02 0.756E+02 0.815E+02 0.225E+02 -.952E+01 -.988E+01 -.117E+02 0.332E-04 0.292E-04 -.461E-03
-.709E+02 -.644E+02 0.126E+04 0.831E+02 0.750E+02 -.128E+04 -.118E+02 -.102E+02 0.173E+02 -.657E-04 -.435E-04 0.785E-03
0.214E+03 0.157E+02 0.142E+02 -.253E+03 -.197E+02 -.222E+02 0.379E+02 0.378E+01 0.569E+01 0.331E-03 -.504E-05 -.141E-03
-.224E+03 -.154E+02 0.168E+02 0.265E+03 0.170E+02 -.950E+01 -.391E+02 -.139E+01 -.513E+01 -.230E-03 -.269E-04 0.367E-03
-.368E+02 0.169E+02 0.622E+02 0.395E+02 -.185E+02 -.658E+02 -.395E+01 0.259E+01 0.414E+01 -.901E-04 0.604E-04 0.226E-03
0.205E+02 0.326E+02 -.613E+02 -.216E+02 -.341E+02 0.636E+02 0.220E+01 0.323E+01 -.415E+01 0.362E-04 0.683E-04 -.201E-03
-----------------------------------------------------------------------------------------------
-.717E+01 0.458E+02 -.252E+01 0.746E-13 -.142E-13 -.121E-12 0.715E+01 -.458E+02 0.252E+01 0.299E-04 -.130E-02 0.169E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.19610 2.70026 6.77332 -0.265891 0.250434 0.027367
2.21029 2.45411 9.90259 -0.193976 -0.152001 0.620217
4.61980 0.09988 8.60799 0.419289 -0.346011 0.761502
0.09210 0.12515 0.10537 -0.377077 -0.587661 -0.161734
2.44445 2.47265 20.01993 -0.299527 -0.235258 -0.413527
2.62554 2.64889 1.99530 -0.131625 0.428206 -0.896001
3.08064 3.48966 8.42882 0.500382 0.209785 -0.203705
0.62052 4.00247 6.77262 0.483880 -0.300215 0.057028
0.84814 3.84941 10.25822 -0.092985 0.145306 -0.073082
3.59301 1.08960 10.22154 0.002559 0.021643 0.005243
3.47830 1.00803 7.06331 1.059392 -0.509113 -1.756290
1.18387 1.66921 8.34063 -0.084502 -0.297405 -0.218063
3.46435 1.64017 0.30469 0.251088 -0.402878 0.799990
1.05699 1.07503 19.72135 0.343307 0.389815 -0.079631
1.09966 1.22700 1.72123 -1.087829 -1.744490 2.334278
1.66158 3.54179 0.29442 -0.489982 0.237689 0.912636
4.05454 4.06937 1.97528 -0.188278 -0.229364 -0.180202
3.84359 3.80870 19.69733 0.406583 0.444667 -0.106371
1.91684 2.59987 3.99683 -1.319998 -0.157852 -2.287684
3.00547 2.68885 4.82936 1.305030 0.248966 2.151511
4.14400 0.58815 6.37417 -1.321197 0.923528 0.567158
0.69884 0.61834 2.51284 1.081356 1.662209 -1.860642
-----------------------------------------------------------------------------------
total drift: -0.014915 -0.001755 0.000185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.1834623306 eV
energy without entropy= -122.1580108140 energy(sigma->0) = -122.17497849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 14.8 %
volume of typ 2: 4.8 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.846 0.802 10.114 11.761
2 0.886 0.906 10.124 11.917
3 0.786 0.823 10.158 11.767
4 0.787 0.805 10.145 11.737
5 0.885 0.906 10.125 11.917
6 0.854 0.782 10.102 11.738
7 1.260 2.880 0.004 4.144
8 1.271 2.775 0.003 4.048
9 1.279 2.754 0.003 4.036
10 1.277 2.761 0.003 4.041
11 1.256 2.876 0.007 4.139
12 1.263 2.853 0.003 4.119
13 1.262 2.858 0.003 4.123
14 1.278 2.761 0.003 4.042
15 1.256 2.855 0.006 4.117
16 1.261 2.856 0.003 4.121
17 1.273 2.769 0.003 4.045
18 1.278 2.758 0.003 4.040
19 1.293 2.731 0.019 4.043
20 1.294 2.729 0.019 4.043
21 0.132 0.004 0.000 0.137
22 0.125 0.004 0.000 0.129
--------------------------------------------------
tot 23.10 44.25 60.85 128.20
total amount of memory used by VASP MPI-rank0 97229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3347. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 36344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 136.455
User time (sec): 113.305
System time (sec): 23.150
Elapsed time (sec): 138.620
Maximum memory used (kb): 700652.
Average memory used (kb): N/A
Minor page faults: 251710
Major page faults: 0
Voluntary context switches: 9886