vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.23 17:46:13
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 0.444 0.565 0.324- 8 1.98 7 2.07 12 2.09 20 2.10 11 2.11 2 3.15
2 0.464 0.523 0.471- 10 1.96 9 1.98 7 2.03 12 2.05 1 3.15
3 0.976 0.018 0.408- 7 2.04 12 2.04 8 2.11 9 2.14 10 2.19 11 2.21
4 0.018 0.022 0.003- 16 2.04 13 2.04 17 2.11 18 2.15 14 2.17 15 2.26
5 0.522 0.528 0.938- 14 1.97 18 1.98 13 2.04 16 2.04 6 3.19
6 0.559 0.561 0.088- 17 1.98 19 2.08 13 2.10 16 2.11 15 2.12 5 3.19
7 0.649 0.742 0.400- 2 2.03 3 2.04 1 2.07
8 0.135 0.849 0.324- 1 1.98 3 2.11
9 0.175 0.815 0.487- 2 1.98 3 2.14
10 0.753 0.234 0.485- 2 1.96 3 2.19
11 0.735 0.232 0.333- 21 0.99 1 2.11 3 2.21
12 0.246 0.350 0.397- 3 2.04 2 2.05 1 2.09
13 0.736 0.345 0.011- 4 2.04 5 2.04 6 2.10
14 0.231 0.235 0.926- 5 1.97 4 2.17
15 0.232 0.257 0.083- 22 0.98 6 2.12 4 2.26
16 0.348 0.749 0.011- 4 2.04 5 2.04 6 2.11
17 0.853 0.859 0.088- 6 1.98 4 2.11
18 0.818 0.816 0.925- 5 1.98 4 2.15
19 0.442 0.474 0.181- 20 1.41 6 2.08
20 0.617 0.518 0.233- 19 1.41 1 2.10
21 0.826 0.165 0.294- 11 0.99
22 0.184 0.160 0.122- 15 0.98
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)
0.443777480 0.565472320 0.323583990
0.463575340 0.522860410 0.471375150
0.975808860 0.018330160 0.408455300
0.017927140 0.022462620 0.003176490
0.522180360 0.528097690 0.938318600
0.559462530 0.561143260 0.088138770
0.649067200 0.741530640 0.400115710
0.135223190 0.848629740 0.323558750
0.174534250 0.815402660 0.487064070
0.752860910 0.234347940 0.484753680
0.735433520 0.232010570 0.333090990
0.246332300 0.349741120 0.397178370
0.735780150 0.345357710 0.011080610
0.230748320 0.235298800 0.926288740
0.232474690 0.257299930 0.082775240
0.348120790 0.749151360 0.011177070
0.852955880 0.858776550 0.087805230
0.817984800 0.816063500 0.924911290
0.442048560 0.473967150 0.180677920
0.617480800 0.518221920 0.233196990
0.825963300 0.165198680 0.293722000
0.184093290 0.160452740 0.122190270
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)
0.44377748 0.56547232 0.32358399
0.46357534 0.52286041 0.47137515
0.97580886 0.01833016 0.40845530
0.01792714 0.02246262 0.00317649
0.52218036 0.52809769 0.93831860
0.55946253 0.56114326 0.08813877
0.64906720 0.74153064 0.40011571
0.13522319 0.84862974 0.32355875
0.17453425 0.81540266 0.48706407
0.75286091 0.23434794 0.48475368
0.73543352 0.23201057 0.33309099
0.24633230 0.34974112 0.39717837
0.73578015 0.34535771 0.01108061
0.23074832 0.23529880 0.92628874
0.23247469 0.25729993 0.08277524
0.34812079 0.74915136 0.01117707
0.85295588 0.85877655 0.08780523
0.81798480 0.81606350 0.92491129
0.44204856 0.47396715 0.18067792
0.61748080 0.51822192 0.23319699
0.82596330 0.16519868 0.29372200
0.18409329 0.16045274 0.12219027
position of ions in cartesian coordinates (Angst):
2.10229374 2.67879506 6.86965667
2.19608155 2.47693093 10.00724865
4.62267004 0.08683492 8.67146634
0.08492570 0.10641150 0.06743657
2.47370935 2.50174134 19.92041273
2.65032506 2.65828713 1.87117753
3.07480657 3.51283085 8.49441766
0.64058876 4.02018821 6.86912083
0.82681587 3.86278256 10.34032289
3.56650540 1.11016947 10.29127354
3.48394715 1.09909671 7.07148936
1.16694261 1.65681812 8.43205821
3.48558923 1.63605272 0.23524027
1.09311709 1.11467395 19.66501997
1.10129537 1.21889924 1.75731030
1.64914217 3.54893226 0.23728811
4.04068230 4.06825639 1.86409650
3.87501485 3.86591314 19.63577684
2.09410338 2.24531036 3.83577469
2.92517327 2.45495715 4.95074944
3.91281116 0.78259075 6.23568953
0.87209962 0.76010795 2.59408756
--------------------------------------------------------------------------------------------------------
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 1410
Maximum index for augmentation-charges 2840 (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 : 1044
total energy-change (2. order) : 0.2466225E+04 (-0.6617879E+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 = 10760.02259984
-Hartree energ DENC = -26890.14671923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.69137497
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00228971
eigenvalues EBANDS = 386.29688239
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2466.22451392 eV
energy without entropy = 2466.22680363 energy(sigma->0) = 2466.22527716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1180
total energy-change (2. order) :-0.2106013E+04 (-0.2030702E+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 = 10760.02259984
-Hartree energ DENC = -26890.14671923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.69137497
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00072366
eigenvalues EBANDS = -1719.71760224
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.21159534 eV
energy without entropy = 360.21231900 energy(sigma->0) = 360.21183656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4645899E+03 (-0.4545972E+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 = 10760.02259984
-Hartree energ DENC = -26890.14671923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.69137497
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00770718
eigenvalues EBANDS = -2184.31588370
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.37825528 eV
energy without entropy = -104.38596246 energy(sigma->0) = -104.38082434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.3980096E+02 (-0.3921570E+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 = 10760.02259984
-Hartree energ DENC = -26890.14671923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.69137497
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01178437
eigenvalues EBANDS = -2224.12092025
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.17921464 eV
energy without entropy = -144.19099901 energy(sigma->0) = -144.18314276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1481621E+01 (-0.1473923E+01)
number of electron 170.0000184 magnetization
augmentation part 56.9467632 magnetization
Broyden mixing:
rms(total) = 0.28582E+01 rms(broyden)= 0.28536E+01
rms(prec ) = 0.30949E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -26890.14671923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.69137497
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01181753
eigenvalues EBANDS = -2225.60257434
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.66083558 eV
energy without entropy = -145.67265310 energy(sigma->0) = -145.66477475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2279760E+02 (-0.8659636E+01)
number of electron 170.0000151 magnetization
augmentation part 53.9604255 magnetization
Broyden mixing:
rms(total) = 0.10854E+01 rms(broyden)= 0.10828E+01
rms(prec ) = 0.11176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27074.96870301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.59582384
PAW double counting = 16366.29934179 -16598.24031053
entropy T*S EENTRO = -0.02672318
eigenvalues EBANDS = -2048.49332714
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86323294 eV
energy without entropy = -122.83650975 energy(sigma->0) = -122.85432521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2052364E+00 (-0.1108537E+01)
number of electron 170.0000158 magnetization
augmentation part 54.1383176 magnetization
Broyden mixing:
rms(total) = 0.69885E+00 rms(broyden)= 0.69844E+00
rms(prec ) = 0.72417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
1.2125 1.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27070.21334107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.84528837
PAW double counting = 17782.38552127 -18018.42381620
entropy T*S EENTRO = 0.01865690
eigenvalues EBANDS = -2048.65144396
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.06846938 eV
energy without entropy = -123.08712628 energy(sigma->0) = -123.07468835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5844361E-01 (-0.3251297E+00)
number of electron 170.0000157 magnetization
augmentation part 54.0471608 magnetization
Broyden mixing:
rms(total) = 0.40308E+00 rms(broyden)= 0.40174E+00
rms(prec ) = 0.46645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
1.9451 1.0126 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27080.21753728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.60038142
PAW double counting = 18874.09245439 -19114.48118714
entropy T*S EENTRO = -0.02451395
eigenvalues EBANDS = -2034.06717573
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.12691299 eV
energy without entropy = -123.10239903 energy(sigma->0) = -123.11874167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3580474E+00 (-0.1014591E+00)
number of electron 170.0000159 magnetization
augmentation part 54.1697871 magnetization
Broyden mixing:
rms(total) = 0.13127E+00 rms(broyden)= 0.12887E+00
rms(prec ) = 0.14597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
2.3681 0.9528 0.9528 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27077.74526207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.56037923
PAW double counting = 19478.27176151 -19721.35181140
entropy T*S EENTRO = 0.00582363
eigenvalues EBANDS = -2033.48042179
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76886559 eV
energy without entropy = -122.77468922 energy(sigma->0) = -122.77080680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.2798159E-02 (-0.2445003E-01)
number of electron 170.0000157 magnetization
augmentation part 54.0704185 magnetization
Broyden mixing:
rms(total) = 0.59580E-01 rms(broyden)= 0.58972E-01
rms(prec ) = 0.74745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.3420 0.9253 0.9253 0.8568 0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27090.54388196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.96930677
PAW double counting = 19751.42223726 -19995.24200675
entropy T*S EENTRO = -0.02203794
eigenvalues EBANDS = -2020.32035011
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76606743 eV
energy without entropy = -122.74402949 energy(sigma->0) = -122.75872145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2584993E-02 (-0.4761423E-02)
number of electron 170.0000158 magnetization
augmentation part 54.0837422 magnetization
Broyden mixing:
rms(total) = 0.35614E-01 rms(broyden)= 0.35168E-01
rms(prec ) = 0.42287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
2.3149 1.6737 0.9016 0.8047 0.8047 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27092.30201286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.01034303
PAW double counting = 19751.82585028 -19995.83341937
entropy T*S EENTRO = -0.00747010
eigenvalues EBANDS = -2018.42743871
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76348244 eV
energy without entropy = -122.75601234 energy(sigma->0) = -122.76099240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2049697E-03 (-0.1461880E-02)
number of electron 170.0000158 magnetization
augmentation part 54.0607664 magnetization
Broyden mixing:
rms(total) = 0.19513E-01 rms(broyden)= 0.19455E-01
rms(prec ) = 0.25422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
2.4482 2.4482 0.9662 0.9662 0.7540 0.7540 0.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27098.91690826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.10778031
PAW double counting = 19748.34833920 -19992.57591758
entropy T*S EENTRO = -0.01222207
eigenvalues EBANDS = -2011.68542430
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76368740 eV
energy without entropy = -122.75146534 energy(sigma->0) = -122.75961338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.5288900E-03 (-0.5047016E-03)
number of electron 170.0000158 magnetization
augmentation part 54.0763416 magnetization
Broyden mixing:
rms(total) = 0.12233E-01 rms(broyden)= 0.12114E-01
rms(prec ) = 0.17675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.4009 2.4009 0.9811 0.9811 0.8977 0.8977 0.7123 0.4243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27103.39310815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.09068662
PAW double counting = 19746.33567364 -19990.82112196
entropy T*S EENTRO = -0.00785464
eigenvalues EBANDS = -2006.93809933
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76315851 eV
energy without entropy = -122.75530387 energy(sigma->0) = -122.76054030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.6953786E-04 (-0.1128105E-03)
number of electron 170.0000158 magnetization
augmentation part 54.0714823 magnetization
Broyden mixing:
rms(total) = 0.62067E-02 rms(broyden)= 0.61231E-02
rms(prec ) = 0.10850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.6430 2.1387 2.1387 0.9816 0.9816 0.7999 0.7999 0.6869 0.4242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27105.87764774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.10687020
PAW double counting = 19744.10027433 -19988.53392935
entropy T*S EENTRO = -0.01086721
eigenvalues EBANDS = -2004.51845451
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76308898 eV
energy without entropy = -122.75222176 energy(sigma->0) = -122.75946657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1190
total energy-change (2. order) :-0.6907120E-03 (-0.7449381E-04)
number of electron 170.0000158 magnetization
augmentation part 54.0719655 magnetization
Broyden mixing:
rms(total) = 0.35473E-02 rms(broyden)= 0.35419E-02
rms(prec ) = 0.63326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
3.5208 2.5270 1.5458 1.5458 0.9695 0.9695 0.8156 0.8156 0.7120 0.4242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27110.81713714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.12920007
PAW double counting = 19736.07334902 -19980.43185166
entropy T*S EENTRO = -0.01076001
eigenvalues EBANDS = -1999.67724527
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76377969 eV
energy without entropy = -122.75301968 energy(sigma->0) = -122.76019302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1123956E-02 (-0.4283994E-04)
number of electron 170.0000158 magnetization
augmentation part 54.0718442 magnetization
Broyden mixing:
rms(total) = 0.48989E-02 rms(broyden)= 0.48831E-02
rms(prec ) = 0.62176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
3.7985 2.4753 1.8179 1.8179 0.9718 0.9718 0.9325 0.8103 0.8103 0.4242
0.6932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27114.47353292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.14215059
PAW double counting = 19727.31212865 -19971.64511149
entropy T*S EENTRO = -0.01141233
eigenvalues EBANDS = -1996.05979145
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76490365 eV
energy without entropy = -122.75349132 energy(sigma->0) = -122.76109954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.7114338E-03 (-0.1613001E-04)
number of electron 170.0000158 magnetization
augmentation part 54.0736821 magnetization
Broyden mixing:
rms(total) = 0.22400E-02 rms(broyden)= 0.21831E-02
rms(prec ) = 0.29271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
4.7351 2.6069 2.6069 1.4478 1.4478 0.4242 0.9364 0.9364 0.8014 0.8014
0.8464 0.6960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27115.73411290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.14799776
PAW double counting = 19730.66168373 -19974.97397115
entropy T*S EENTRO = -0.01017202
eigenvalues EBANDS = -1994.82770580
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76561508 eV
energy without entropy = -122.75544306 energy(sigma->0) = -122.76222440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5626410E-03 (-0.1028875E-04)
number of electron 170.0000158 magnetization
augmentation part 54.0726638 magnetization
Broyden mixing:
rms(total) = 0.13729E-02 rms(broyden)= 0.13637E-02
rms(prec ) = 0.16167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
6.0351 2.8879 2.5433 1.5773 1.5773 0.4242 0.9574 0.9574 0.8647 0.8647
0.7859 0.7859 0.6814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27116.91137631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.15177252
PAW double counting = 19733.39041814 -19977.68080089
entropy T*S EENTRO = -0.01073855
eigenvalues EBANDS = -1993.67611794
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76617772 eV
energy without entropy = -122.75543917 energy(sigma->0) = -122.76259820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1405387E-03 (-0.1392112E-05)
number of electron 170.0000158 magnetization
augmentation part 54.0729217 magnetization
Broyden mixing:
rms(total) = 0.71267E-03 rms(broyden)= 0.71074E-03
rms(prec ) = 0.79507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
7.0154 2.9676 2.5108 1.7209 1.7209 0.4242 1.0659 1.0659 0.9360 0.9360
0.8937 0.7988 0.7988 0.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27117.22061612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.15124043
PAW double counting = 19733.97458049 -19978.26618780
entropy T*S EENTRO = -0.01056306
eigenvalues EBANDS = -1993.36543751
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76631826 eV
energy without entropy = -122.75575520 energy(sigma->0) = -122.76279724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6973546E-04 (-0.1004004E-05)
number of electron 170.0000158 magnetization
augmentation part 54.0731072 magnetization
Broyden mixing:
rms(total) = 0.41658E-03 rms(broyden)= 0.41486E-03
rms(prec ) = 0.49596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
7.8067 3.0800 2.4984 2.4984 1.4189 1.4189 0.4242 0.9923 0.9923 0.9034
0.9034 0.7847 0.7847 0.6806 0.7676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27117.31298790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.15008985
PAW double counting = 19734.16749618 -19978.46619150
entropy T*S EENTRO = -0.01050741
eigenvalues EBANDS = -1993.26495251
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76638799 eV
energy without entropy = -122.75588059 energy(sigma->0) = -122.76288552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2360893E-04 (-0.3463243E-06)
number of electron 170.0000158 magnetization
augmentation part 54.0729562 magnetization
Broyden mixing:
rms(total) = 0.21961E-03 rms(broyden)= 0.21610E-03
rms(prec ) = 0.24538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
7.9971 3.2424 2.5297 2.5297 1.5047 1.5047 0.4242 0.9858 0.9858 0.9531
0.9531 0.7894 0.7894 0.6891 0.7959 0.7959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27117.33467680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.14983271
PAW double counting = 19734.16854446 -19978.47015196
entropy T*S EENTRO = -0.01060546
eigenvalues EBANDS = -1993.24001984
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76641160 eV
energy without entropy = -122.75580614 energy(sigma->0) = -122.76287645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5754708E-05 (-0.1205127E-06)
number of electron 170.0000158 magnetization
augmentation part 54.0729562 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 10760.02259984
-Hartree energ DENC = -27117.33264759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.15002147
PAW double counting = 19734.22452992 -19978.52617189
entropy T*S EENTRO = -0.01059148
eigenvalues EBANDS = -1993.24222307
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.76641736 eV
energy without entropy = -122.75582587 energy(sigma->0) = -122.76288686
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 288.67925 288.67925 288.67925
Ewald 18375.17571 18180.42037-25795.59579 36.27146 -17.77314 -14.64283
Hartree 23398.63330 23282.17701-19563.52908 20.58298 -7.88113 -9.24631
E(xc) -852.75613 -853.04138 -851.86203 0.05378 -0.06309 -0.05297
Local -44854.47879-44559.51736 42343.48262 -52.65362 27.32673 30.68637
n-local 14.05344 10.82103 13.33395 0.39939 -0.23639 -0.59813
augment 1192.66939 1194.64181 1189.63843 -0.44114 -0.23625 -0.77299
Kinetic 2427.28426 2444.53567 2365.68500 -3.77578 -1.96678 -3.22801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7395721 -11.2835926 -10.1676427 0.4370662 -0.8300481 2.1451184
in kB -36.1154705 -37.9449249 -34.1921629 1.4697841 -2.7913195 7.2136916
external PRESSURE = -36.0841861 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
-----------------------------------------------------------------------------------------------
0.447E+02 -.131E+02 -.832E+02 -.482E+02 0.172E+02 0.841E+02 0.360E+01 -.402E+01 -.127E+01 0.143E-02 -.106E-02 -.257E-02
-.934E+01 0.248E+02 -.269E+04 0.974E+01 -.249E+02 0.269E+04 -.469E+00 0.122E+00 0.502E+01 0.178E-03 0.951E-04 -.287E-02
-.145E+02 -.858E+01 -.155E+04 0.158E+02 0.700E+01 0.154E+04 -.134E+01 0.159E+01 0.197E+01 -.576E-03 0.963E-04 -.259E-02
-.831E+01 -.441E+01 0.152E+04 0.646E+01 0.245E+01 -.151E+04 0.177E+01 0.191E+01 -.117E+01 0.222E-03 0.322E-03 0.293E-02
0.239E+02 0.198E+02 0.269E+04 -.237E+02 -.196E+02 -.268E+04 -.272E+00 -.203E+00 -.531E+01 -.599E-04 -.738E-04 0.328E-02
-.271E+02 -.171E+02 0.127E+03 0.307E+02 0.212E+02 -.128E+03 -.366E+01 -.426E+01 0.636E+00 -.112E-02 -.104E-02 0.293E-02
-.461E+02 -.556E+02 -.581E+03 0.468E+02 0.598E+02 0.580E+03 -.660E+00 -.431E+01 0.182E+01 0.126E-03 -.138E-03 -.165E-02
0.692E+02 -.691E+02 0.619E+02 -.803E+02 0.786E+02 -.761E+02 0.112E+02 -.948E+01 0.142E+02 -.122E-03 -.138E-04 -.127E-02
0.626E+02 -.633E+02 -.125E+04 -.735E+02 0.741E+02 0.127E+04 0.109E+02 -.107E+02 -.188E+02 -.124E-03 0.117E-03 -.182E-02
-.631E+02 0.632E+02 -.123E+04 0.748E+02 -.754E+02 0.125E+04 -.116E+02 0.121E+02 -.170E+02 0.687E-04 -.843E-04 -.192E-02
-.318E+02 0.529E+02 -.855E+02 0.209E+02 -.494E+02 0.108E+03 0.112E+02 -.384E+01 -.230E+02 -.377E-03 0.478E-03 -.150E-02
0.635E+02 0.440E+02 -.542E+03 -.681E+02 -.433E+02 0.539E+03 0.455E+01 -.880E+00 0.374E+01 0.191E-03 -.468E-04 -.151E-02
-.494E+02 0.461E+02 0.567E+03 0.523E+02 -.464E+02 -.564E+03 -.284E+01 0.235E+00 -.240E+01 -.964E-04 -.125E-03 0.188E-02
0.580E+02 0.576E+02 0.122E+04 -.693E+02 -.691E+02 -.124E+04 0.114E+02 0.116E+02 0.171E+02 -.250E-03 -.241E-03 0.236E-02
0.553E+02 0.421E+02 0.755E+02 -.549E+02 -.309E+02 -.996E+02 -.309E+00 -.111E+02 0.239E+02 0.469E-03 0.454E-03 0.163E-02
0.397E+02 -.570E+02 0.563E+03 -.385E+02 0.610E+02 -.560E+03 -.137E+01 -.412E+01 -.263E+01 -.132E-03 -.108E-03 0.192E-02
-.688E+02 -.712E+02 -.509E+02 0.790E+02 0.819E+02 0.654E+02 -.102E+02 -.108E+02 -.145E+02 0.657E-04 0.717E-04 0.145E-02
-.648E+02 -.610E+02 0.124E+04 0.762E+02 0.715E+02 -.126E+04 -.113E+02 -.105E+02 0.176E+02 0.322E-03 0.313E-03 0.222E-02
0.145E+03 0.526E+02 -.210E+02 -.176E+03 -.658E+02 0.945E+01 0.297E+02 0.131E+02 0.114E+02 0.124E-02 0.146E-03 0.929E-03
-.172E+03 -.253E+02 0.270E+02 0.205E+03 0.260E+02 -.147E+02 -.329E+02 -.473E+00 -.121E+02 -.113E-02 -.445E-03 -.858E-03
-.363E+02 0.285E+02 0.778E+02 0.394E+02 -.308E+02 -.841E+02 -.338E+01 0.255E+01 0.656E+01 -.138E-03 0.124E-03 -.202E-04
0.231E+02 0.416E+02 -.784E+02 -.250E+02 -.453E+02 0.851E+02 0.198E+01 0.378E+01 -.687E+01 0.951E-04 0.126E-03 0.693E-04
-----------------------------------------------------------------------------------------------
-.588E+01 0.277E+02 0.125E+01 -.124E-12 -.284E-13 0.313E-12 0.590E+01 -.277E+02 -.119E+01 0.282E-03 -.103E-02 0.301E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.10229 2.67880 6.86966 0.100989 0.035583 -0.351912
2.19608 2.47693 10.00725 -0.072804 0.005468 -0.109697
4.62267 0.08683 8.67147 -0.027533 0.001692 0.022212
0.08493 0.10641 0.06744 -0.085998 -0.045392 0.107523
2.47371 2.50174 19.92041 -0.036807 -0.016142 0.323260
2.65033 2.65829 1.87118 -0.072741 -0.071356 -0.176135
3.07481 3.51283 8.49442 0.086462 -0.037564 0.009718
0.64059 4.02019 6.86912 0.077115 -0.017138 -0.001698
0.82682 3.86278 10.34032 -0.064926 0.094711 0.024250
3.56651 1.11017 10.29127 0.147125 -0.133537 0.012806
3.48395 1.09910 7.07149 0.282550 -0.247666 -0.409119
1.16694 1.65682 8.43206 -0.008531 -0.153895 0.314158
3.48559 1.63605 0.23524 -0.001608 -0.098087 0.193096
1.09312 1.11467 19.66502 0.077899 0.109592 -0.018351
1.10130 1.21890 1.75731 0.056539 0.033118 -0.207391
1.64914 3.54893 0.23729 -0.154655 -0.071012 0.240660
4.04068 4.06826 1.86410 -0.048554 -0.101821 -0.044232
3.87501 3.86591 19.63578 0.059812 0.068397 -0.191442
2.09410 2.24531 3.83577 -0.542900 -0.017674 -0.157125
2.92517 2.45496 4.95075 0.476780 0.301969 0.205505
3.91281 0.78259 6.23569 -0.275271 0.257627 0.351822
0.87210 0.76011 2.59409 0.027056 0.103127 -0.137909
-----------------------------------------------------------------------------------
total drift: 0.024685 -0.001689 0.057876
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.7664173578 eV
energy without entropy= -122.7558258728 energy(sigma->0) = -122.76288686
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.836 10.134 11.815
2 0.888 0.892 10.115 11.895
3 0.782 0.815 10.153 11.750
4 0.783 0.810 10.150 11.743
5 0.889 0.881 10.109 11.879
6 0.847 0.823 10.128 11.798
7 1.260 2.870 0.004 4.133
8 1.272 2.786 0.003 4.061
9 1.278 2.757 0.004 4.039
10 1.277 2.760 0.003 4.040
11 1.252 2.898 0.008 4.158
12 1.261 2.861 0.003 4.125
13 1.260 2.861 0.003 4.125
14 1.278 2.756 0.003 4.037
15 1.251 2.895 0.008 4.154
16 1.261 2.858 0.003 4.123
17 1.272 2.786 0.003 4.062
18 1.278 2.759 0.003 4.040
19 1.291 2.722 0.016 4.030
20 1.292 2.719 0.016 4.026
21 0.147 0.005 0.000 0.153
22 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 23.11 44.36 60.87 128.34
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): 131.580
User time (sec): 108.786
System time (sec): 22.795
Elapsed time (sec): 132.503
Maximum memory used (kb): 699704.
Average memory used (kb): N/A
Minor page faults: 284111
Major page faults: 0
Voluntary context switches: 8907