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 16:34:23
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 0.439 0.547 0.331- 8 1.96 11 2.02 12 2.06 7 2.08 20 2.30 2 3.13
2 0.457 0.539 0.475- 10 1.97 9 1.97 12 2.06 7 2.06 1 3.13
3 0.959 0.034 0.406- 12 2.01 7 2.01 8 2.18 9 2.21 10 2.23 11 2.25
4 0.032 0.038 0.006- 16 2.00 13 2.00 17 2.20 15 2.21 18 2.24 14 2.25
5 0.531 0.540 0.936- 18 1.97 14 1.97 16 2.05 13 2.06 6 3.12
6 0.537 0.536 0.079- 17 1.97 15 2.00 13 2.06 16 2.08 19 2.23 5 3.12
7 0.651 0.743 0.403- 3 2.01 2 2.06 1 2.08
8 0.153 0.845 0.325- 1 1.96 3 2.18
9 0.164 0.830 0.486- 2 1.97 3 2.21
10 0.746 0.246 0.485- 2 1.97 3 2.23
11 0.744 0.250 0.328- 1 2.02 3 2.25
12 0.247 0.344 0.404- 3 2.01 2 2.06 1 2.06
13 0.732 0.335 0.007- 4 2.00 5 2.06 6 2.06
14 0.240 0.248 0.925- 5 1.97 4 2.25
15 0.229 0.250 0.085- 6 2.00 4 2.21
16 0.334 0.743 0.007- 4 2.00 5 2.05 6 2.08
17 0.828 0.834 0.085- 6 1.97 4 2.20
18 0.825 0.829 0.925- 5 1.97 4 2.24
19 0.538 0.357 0.174- 20 1.37 6 2.23
20 0.578 0.443 0.233- 21 1.24 19 1.37 1 2.30
21 0.720 0.272 0.263- 20 1.24
22 0.283 0.216 0.163-
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.6020875800
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.8013314300)
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 : 489.2595
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
position of ions in fractional coordinates (direct lattice)
0.438909370 0.547042080 0.331343630
0.456537760 0.539079310 0.474862360
0.958672360 0.033928580 0.406470060
0.031857300 0.037650320 0.005996710
0.531476470 0.540082690 0.935931080
0.536865100 0.536498490 0.079223810
0.650792110 0.743211460 0.403106780
0.152843890 0.845274460 0.325460310
0.164023230 0.830226430 0.486138260
0.745751240 0.245503170 0.485148620
0.743600260 0.250038990 0.327611070
0.246675150 0.344427990 0.403986310
0.731570840 0.335469100 0.006847740
0.239910470 0.248479990 0.925105650
0.228953850 0.250166050 0.085199380
0.334435550 0.742517990 0.007322600
0.827697760 0.833616240 0.084825190
0.825289120 0.829078420 0.925276390
0.537689060 0.356941660 0.173912120
0.577575680 0.442982420 0.233034550
0.719857250 0.271784490 0.262925910
0.282849920 0.215817190 0.162906720
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 0.045868758 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.045868758
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 = 1451 max aug-charges IRDMAX= 5877
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, 8.24 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.47 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 35.55*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. = 22.24 150.08
Fermi-wavevector in a.u.,A,eV,Ry = 1.150919 2.174921 18.022471 1.324614
Thomas-Fermi vector in A = 2.287580
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 : 489.26
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
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)
0.43890937 0.54704208 0.33134363
0.45653776 0.53907931 0.47486236
0.95867236 0.03392858 0.40647006
0.03185730 0.03765032 0.00599671
0.53147647 0.54008269 0.93593108
0.53686510 0.53649849 0.07922381
0.65079211 0.74321146 0.40310678
0.15284389 0.84527446 0.32546031
0.16402323 0.83022643 0.48613826
0.74575124 0.24550317 0.48514862
0.74360026 0.25003899 0.32761107
0.24667515 0.34442799 0.40398631
0.73157084 0.33546910 0.00684774
0.23991047 0.24847999 0.92510565
0.22895385 0.25016605 0.08519938
0.33443555 0.74251799 0.00732260
0.82769776 0.83361624 0.08482519
0.82528912 0.82907842 0.92527639
0.53768906 0.35694166 0.17391212
0.57757568 0.44298242 0.23303455
0.71985725 0.27178449 0.26292591
0.28284992 0.21581719 0.16290672
position of ions in cartesian coordinates (Angst):
2.07923219 2.59148603 7.22373229
2.16274263 2.55376424 10.35263169
4.54148981 0.16072884 8.86158849
0.15091663 0.17835973 0.13073626
2.51774754 2.55851752 20.40454367
2.54327493 2.54153820 1.72718454
3.08297794 3.52079335 8.78826451
0.72406277 4.00429334 7.09546809
0.77702233 3.93300676 10.59846133
3.53282498 1.16301480 10.57688586
3.52263520 1.18450221 7.14235752
1.16856679 1.63164838 8.80743944
3.46564859 1.58920770 0.14928985
1.13652067 1.17711680 20.16853488
1.08461620 1.18510412 1.85745992
1.58431150 3.51750820 0.15964243
3.92102777 3.94906521 1.84930208
3.90961739 3.92756833 20.17225724
2.54717825 1.69092902 3.79151577
2.73613194 2.09852733 5.08046346
3.41015815 1.28751651 5.73213491
1.33993644 1.02238430 3.55158339
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8887
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 8882
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 8882
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 8901
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 8901
maximum and minimum number of plane-waves per node : 8901 8882
maximum number of plane-waves: 8901
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 35
IXMIN= -8 IYMIN= -8 IZMIN= -35
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 144 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 98042. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3246. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 37258. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 71
(NGX = 48 NGY = 48 NGZ =216)
gives a total of 15975 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 1367
Maximum index for augmentation-charges 2766 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.225
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 7
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.2420109E+04 (-0.6548837E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27158.14028359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.81791768
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01940216
eigenvalues EBANDS = 326.38620577
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2420.10936156 eV
energy without entropy = 2420.12876372 energy(sigma->0) = 2420.11582895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1172
total energy-change (2. order) :-0.2065292E+04 (-0.1999881E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27158.14028359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.81791768
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00433819
eigenvalues EBANDS = -1738.92077557
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.81744418 eV
energy without entropy = 354.82178237 energy(sigma->0) = 354.81889025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1150
total energy-change (2. order) :-0.4551732E+03 (-0.4438073E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27158.14028359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.81791768
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00273999
eigenvalues EBANDS = -2194.10104888
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35575094 eV
energy without entropy = -100.35849093 energy(sigma->0) = -100.35666427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4031256E+02 (-0.3955754E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27158.14028359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.81791768
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02575032
eigenvalues EBANDS = -2234.43662383
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.66831555 eV
energy without entropy = -140.69406588 energy(sigma->0) = -140.67689899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1767757E+01 (-0.1757605E+01)
number of electron 170.0000143 magnetization
augmentation part 56.8626572 magnetization
Broyden mixing:
rms(total) = 0.28464E+01 rms(broyden)= 0.28426E+01
rms(prec ) = 0.30784E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27158.14028359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.81791768
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02581611
eigenvalues EBANDS = -2236.20444645
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.43607239 eV
energy without entropy = -142.46188850 energy(sigma->0) = -142.44467776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2276735E+02 (-0.8812932E+01)
number of electron 170.0000120 magnetization
augmentation part 53.8260420 magnetization
Broyden mixing:
rms(total) = 0.11259E+01 rms(broyden)= 0.11232E+01
rms(prec ) = 0.11582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8789
0.8789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27333.74156681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39051557
PAW double counting = 16325.02328804 -16556.73441260
entropy T*S EENTRO = 0.01945075
eigenvalues EBANDS = -2068.27631762
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.66871901 eV
energy without entropy = -119.68816976 energy(sigma->0) = -119.67520259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1378598E-01 (-0.1119135E+01)
number of electron 170.0000124 magnetization
augmentation part 54.0065391 magnetization
Broyden mixing:
rms(total) = 0.68061E+00 rms(broyden)= 0.68049E+00
rms(prec ) = 0.70313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
1.0766 1.4932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27332.74386717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.46507314
PAW double counting = 17630.87193944 -17866.58025458
entropy T*S EENTRO = 0.02865489
eigenvalues EBANDS = -2064.34680242
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.65493303 eV
energy without entropy = -119.68358792 energy(sigma->0) = -119.66448466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.2641102E+00 (-0.1829855E+00)
number of electron 170.0000125 magnetization
augmentation part 54.0577672 magnetization
Broyden mixing:
rms(total) = 0.22886E+00 rms(broyden)= 0.22873E+00
rms(prec ) = 0.24787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
2.1784 0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27328.32634897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.81953621
PAW double counting = 18908.78016552 -19149.82415527
entropy T*S EENTRO = 0.00215004
eigenvalues EBANDS = -2062.49249406
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.39082287 eV
energy without entropy = -119.39297291 energy(sigma->0) = -119.39153955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.6605032E-01 (-0.2963424E-01)
number of electron 170.0000124 magnetization
augmentation part 54.0195087 magnetization
Broyden mixing:
rms(total) = 0.79848E-01 rms(broyden)= 0.79730E-01
rms(prec ) = 0.92811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
2.3426 0.9197 0.9197 0.7437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27341.80443105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.12662018
PAW double counting = 19491.30673993 -19734.36011789
entropy T*S EENTRO = 0.01741235
eigenvalues EBANDS = -2047.26131972
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.32477255 eV
energy without entropy = -119.34218490 energy(sigma->0) = -119.33057667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2816440E-02 (-0.1602388E-01)
number of electron 170.0000125 magnetization
augmentation part 53.9832137 magnetization
Broyden mixing:
rms(total) = 0.56145E-01 rms(broyden)= 0.55942E-01
rms(prec ) = 0.68217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
2.3426 0.9689 0.9689 0.9507 0.5052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27347.66442085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.32654846
PAW double counting = 19590.39383547 -19833.88142671
entropy T*S EENTRO = 0.00983733
eigenvalues EBANDS = -2041.15665347
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.32195611 eV
energy without entropy = -119.33179344 energy(sigma->0) = -119.32523522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2379033E-02 (-0.5122207E-02)
number of electron 170.0000125 magnetization
augmentation part 53.9812851 magnetization
Broyden mixing:
rms(total) = 0.36375E-01 rms(broyden)= 0.36252E-01
rms(prec ) = 0.44911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.2861 1.9324 0.9279 0.8455 0.8455 0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11050.26874901
-Hartree energ DENC = -27352.97090343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.40040097
PAW double counting = 19593.56455497 -19837.25614421
entropy T*S EENTRO = 0.01928302
eigenvalues EBANDS = -2035.72709206
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.31957708 eV
energy without entropy = -119.33886010 energy(sigma->0) = -119.32600475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------