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 2025.05.17 23:18:13
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 200
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 = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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= 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 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 C 08Apr2002
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= 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.165 0.565 0.720- 8 1.50 3 1.68 6 1.88 7 1.88
2 0.379 0.589 0.683- 22 1.49 3 1.67 4 1.88 5 1.93
3 0.271 0.617 0.712- 2 1.67 1 1.68
4 0.404 0.651 0.510- 11 1.09 10 1.09 9 1.09 2 1.88
5 0.482 0.649 0.783- 13 1.12 12 1.13 21 1.13 2 1.93
6 0.161 0.378 0.740- 15 1.10 16 1.10 14 1.10 1 1.88
7 0.101 0.617 0.568- 18 1.10 17 1.10 19 1.10 1 1.88
8 0.123 0.629 0.840- 1 1.50
9 0.474 0.638 0.480- 4 1.09
10 0.388 0.757 0.500- 4 1.09
11 0.361 0.597 0.441- 4 1.09
12 0.508 0.754 0.776- 5 1.13
13 0.494 0.617 0.888- 5 1.12
14 0.092 0.344 0.750- 6 1.10
15 0.198 0.346 0.829- 6 1.10
16 0.190 0.328 0.653- 6 1.10
17 0.127 0.572 0.476- 7 1.10
18 0.100 0.726 0.554- 7 1.10
19 0.030 0.586 0.577- 7 1.10
20 0.331 0.874 0.892-
21 0.531 0.589 0.723- 5 1.13
22 0.390 0.441 0.696- 2 1.49
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.165377510 0.564805760 0.720041930
0.379118520 0.588758810 0.683494230
0.271376680 0.617318300 0.712025870
0.403961920 0.651353590 0.510189400
0.481597790 0.649375910 0.782858450
0.161134780 0.378482270 0.740072720
0.100534700 0.617428190 0.567760140
0.123281140 0.628687430 0.839853820
0.473534730 0.638074440 0.479862160
0.387756510 0.757490800 0.500397780
0.360994170 0.596867050 0.441131380
0.508415400 0.754443580 0.775824870
0.494336660 0.617144450 0.888143810
0.091818680 0.343886140 0.750277840
0.197716700 0.345502560 0.829171560
0.189995880 0.327828860 0.652825760
0.126777110 0.572045940 0.475798610
0.100176140 0.726340740 0.553817800
0.030439030 0.585631070 0.576746300
0.330727470 0.874275480 0.892305240
0.531155960 0.588581130 0.723191740
0.390215320 0.440962600 0.696430210
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: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 36
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 15
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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 -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= -0.514E-26a.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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.69E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 68.18 460.11
Fermi-wavevector in a.u.,A,eV,Ry = 0.508685 0.961274 3.520644 0.258760
Thomas-Fermi vector in A = 1.520821
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 13
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.16537751 0.56480576 0.72004193
0.37911852 0.58875881 0.68349423
0.27137668 0.61731830 0.71202587
0.40396192 0.65135359 0.51018940
0.48159779 0.64937591 0.78285845
0.16113478 0.37848227 0.74007272
0.10053470 0.61742819 0.56776014
0.12328114 0.62868743 0.83985382
0.47353473 0.63807444 0.47986216
0.38775651 0.75749080 0.50039778
0.36099417 0.59686705 0.44113138
0.50841540 0.75444358 0.77582487
0.49433666 0.61714445 0.88814381
0.09181868 0.34388614 0.75027784
0.19771670 0.34550256 0.82917156
0.18999588 0.32782886 0.65282576
0.12677711 0.57204594 0.47579861
0.10017614 0.72634074 0.55381780
0.03043903 0.58563107 0.57674630
0.33072747 0.87427548 0.89230524
0.53115596 0.58858113 0.72319174
0.39021532 0.44096260 0.69643021
position of ions in cartesian coordinates (Angst):
2.48066265 5.64805760 7.20041930
5.68677780 5.88758810 6.83494230
4.07065020 6.17318300 7.12025870
6.05942880 6.51353590 5.10189400
7.22396685 6.49375910 7.82858450
2.41702170 3.78482270 7.40072720
1.50802050 6.17428190 5.67760140
1.84921710 6.28687430 8.39853820
7.10302095 6.38074440 4.79862160
5.81634765 7.57490800 5.00397780
5.41491255 5.96867050 4.41131380
7.62623100 7.54443580 7.75824870
7.41504990 6.17144450 8.88143810
1.37728020 3.43886140 7.50277840
2.96575050 3.45502560 8.29171560
2.84993820 3.27828860 6.52825760
1.90165665 5.72045940 4.75798610
1.50264210 7.26340740 5.53817800
0.45658545 5.85631070 5.76746300
4.96091205 8.74275480 8.92305240
7.96733940 5.88581130 7.23191740
5.85322980 4.40962600 6.96430210
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 99529. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1850. kBytes
fftplans : 14520. kBytes
grid : 37312. kBytes
one-center: 67. kBytes
wavefun : 15780. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1430
Maximum index for augmentation-charges 1088 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2831476E+03 (-0.1139574E+04)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2315.65097561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.92434499
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.01143216
eigenvalues EBANDS = -274.28398014
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.14764581 eV
energy without entropy = 283.15907797 energy(sigma->0) = 283.15145653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.3120015E+03 (-0.3009387E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2315.65097561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.92434499
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = 0.01041441
eigenvalues EBANDS = -586.30734775
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.85387523 eV
energy without entropy = -28.86428965 energy(sigma->0) = -28.85734671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.8742204E+02 (-0.8699471E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2315.65097561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.92434499
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05571446
eigenvalues EBANDS = -673.66326272
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.27591907 eV
energy without entropy = -116.22020462 energy(sigma->0) = -116.25734759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.5945163E+01 (-0.5925870E+01)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2315.65097561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.92434499
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641770
eigenvalues EBANDS = -679.60772264
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.22108224 eV
energy without entropy = -122.16466454 energy(sigma->0) = -122.20227634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1787343E+00 (-0.1786637E+00)
number of electron 45.0000020 magnetization
augmentation part 1.2905781 magnetization
Broyden mixing:
rms(total) = 0.20331E+01 rms(broyden)= 0.20325E+01
rms(prec ) = 0.23868E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2315.65097561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.92434499
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641881
eigenvalues EBANDS = -679.78645585
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.39981655 eV
energy without entropy = -122.34339774 energy(sigma->0) = -122.38101028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1267108E+02 (-0.3390129E+01)
number of electron 45.0000015 magnetization
augmentation part 0.9994115 magnetization
Broyden mixing:
rms(total) = 0.99719E+00 rms(broyden)= 0.99695E+00
rms(prec ) = 0.10997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
1.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2411.83734353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.70467502
PAW double counting = 1927.46281931 -1897.46746147
entropy T*S EENTRO = -0.05641868
eigenvalues EBANDS = -575.72758939
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.72873301 eV
energy without entropy = -109.67231433 energy(sigma->0) = -109.70992678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1461769E+01 (-0.4952842E+00)
number of electron 45.0000014 magnetization
augmentation part 0.9329489 magnetization
Broyden mixing:
rms(total) = 0.50111E+00 rms(broyden)= 0.50100E+00
rms(prec ) = 0.55471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
1.3784 1.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2455.23854882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.57541492
PAW double counting = 3023.79788959 -2993.97615849
entropy T*S EENTRO = -0.05641861
eigenvalues EBANDS = -533.56172833
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.26696401 eV
energy without entropy = -108.21054540 energy(sigma->0) = -108.24815780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.5120596E+00 (-0.4936269E-01)
number of electron 45.0000015 magnetization
augmentation part 0.9500356 magnetization
Broyden mixing:
rms(total) = 0.16933E+00 rms(broyden)= 0.16931E+00
rms(prec ) = 0.20977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
2.2880 1.1282 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2475.08029486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01214344
PAW double counting = 3511.21389163 -3481.37416973
entropy T*S EENTRO = -0.05641853
eigenvalues EBANDS = -514.66264213
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.75490445 eV
energy without entropy = -107.69848592 energy(sigma->0) = -107.73609828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.1591132E+00 (-0.1990950E-01)
number of electron 45.0000015 magnetization
augmentation part 0.9402941 magnetization
Broyden mixing:
rms(total) = 0.46331E-01 rms(broyden)= 0.46297E-01
rms(prec ) = 0.77479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
2.1977 1.0039 1.0039 1.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2494.26259771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19635620
PAW double counting = 3801.89319416 -3772.08271206
entropy T*S EENTRO = -0.05641685
eigenvalues EBANDS = -496.47620072
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.59579125 eV
energy without entropy = -107.53937440 energy(sigma->0) = -107.57698563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1037134E-01 (-0.1083197E-02)
number of electron 45.0000015 magnetization
augmentation part 0.9402212 magnetization
Broyden mixing:
rms(total) = 0.30853E-01 rms(broyden)= 0.30851E-01
rms(prec ) = 0.58031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6813
2.5642 2.5642 1.0971 1.0971 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2497.77056910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.27676927
PAW double counting = 3780.33671022 -3750.50354234
entropy T*S EENTRO = -0.05641445
eigenvalues EBANDS = -493.06095924
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.58541990 eV
energy without entropy = -107.52900546 energy(sigma->0) = -107.56661509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.1006431E-01 (-0.3364148E-02)
number of electron 45.0000015 magnetization
augmentation part 0.9420219 magnetization
Broyden mixing:
rms(total) = 0.23659E-01 rms(broyden)= 0.23651E-01
rms(prec ) = 0.33500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
2.6724 2.6724 1.0778 1.0778 0.9669 0.9669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2507.61570999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55822768
PAW double counting = 3745.12174117 -3715.24970383
entropy T*S EENTRO = -0.05632133
eigenvalues EBANDS = -483.52617503
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.57535560 eV
energy without entropy = -107.51903427 energy(sigma->0) = -107.55658182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1940098E-02 (-0.4709603E-03)
number of electron 45.0000015 magnetization
augmentation part 0.9391733 magnetization
Broyden mixing:
rms(total) = 0.11884E-01 rms(broyden)= 0.11880E-01
rms(prec ) = 0.21621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
2.9710 2.5459 1.2869 1.2869 0.9548 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2508.90558859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58805773
PAW double counting = 3742.40351481 -3712.53739023
entropy T*S EENTRO = -0.05624270
eigenvalues EBANDS = -482.26223245
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.57729569 eV
energy without entropy = -107.52105299 energy(sigma->0) = -107.55854813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5853154E-02 (-0.4487733E-03)
number of electron 45.0000015 magnetization
augmentation part 0.9392044 magnetization
Broyden mixing:
rms(total) = 0.90521E-02 rms(broyden)= 0.90489E-02
rms(prec ) = 0.14840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6411
3.5906 2.4822 1.5795 1.2238 1.2238 0.9235 1.0528 1.0528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2510.81472824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61429544
PAW double counting = 3740.04757096 -3710.17936906
entropy T*S EENTRO = -0.05620386
eigenvalues EBANDS = -480.38729981
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.58314885 eV
energy without entropy = -107.52694498 energy(sigma->0) = -107.56441423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3414543E-02 (-0.1736162E-03)
number of electron 45.0000015 magnetization
augmentation part 0.9387903 magnetization
Broyden mixing:
rms(total) = 0.36068E-02 rms(broyden)= 0.36060E-02
rms(prec ) = 0.78082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8382
5.1226 2.5657 2.4546 1.1015 1.1015 1.2090 0.9361 1.0263 1.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2512.32603654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63317562
PAW double counting = 3737.09779601 -3707.23053821
entropy T*S EENTRO = -0.05617153
eigenvalues EBANDS = -478.89737448
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.58656339 eV
energy without entropy = -107.53039187 energy(sigma->0) = -107.56783955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4420817E-02 (-0.5040065E-04)
number of electron 45.0000015 magnetization
augmentation part 0.9390821 magnetization
Broyden mixing:
rms(total) = 0.23478E-02 rms(broyden)= 0.23475E-02
rms(prec ) = 0.44947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9091
5.7730 2.8346 2.4593 1.6630 1.1358 1.1358 1.0763 1.0763 0.9168 1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2513.08661939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62943046
PAW double counting = 3736.85583045 -3706.98918546
entropy T*S EENTRO = -0.05618540
eigenvalues EBANDS = -478.13684059
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.59098421 eV
energy without entropy = -107.53479880 energy(sigma->0) = -107.57225574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3882999E-02 (-0.3905491E-04)
number of electron 45.0000015 magnetization
augmentation part 0.9390353 magnetization
Broyden mixing:
rms(total) = 0.16174E-02 rms(broyden)= 0.16172E-02
rms(prec ) = 0.26572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0235
6.5660 3.4679 2.3764 2.3764 1.0867 1.0867 1.2573 1.0576 1.0576 0.9994
0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2513.28275344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62373236
PAW double counting = 3739.08380553 -3709.21704251
entropy T*S EENTRO = -0.05619361
eigenvalues EBANDS = -477.93900126
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.59486721 eV
energy without entropy = -107.53867359 energy(sigma->0) = -107.57613600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1743304E-02 (-0.2132456E-04)
number of electron 45.0000015 magnetization
augmentation part 0.9389037 magnetization
Broyden mixing:
rms(total) = 0.95947E-03 rms(broyden)= 0.95934E-03
rms(prec ) = 0.14552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0490
6.9430 3.8959 2.4117 2.4117 1.5934 1.1063 1.1063 1.1536 1.0597 1.0597
0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2513.31419506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62008712
PAW double counting = 3739.70534936 -3709.83839108
entropy T*S EENTRO = -0.05620408
eigenvalues EBANDS = -477.90584251
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.59661051 eV
energy without entropy = -107.54040643 energy(sigma->0) = -107.57787582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5363876E-03 (-0.6580948E-05)
number of electron 45.0000015 magnetization
augmentation part 0.9390161 magnetization
Broyden mixing:
rms(total) = 0.94170E-03 rms(broyden)= 0.94113E-03
rms(prec ) = 0.12047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1182
7.3636 4.3698 2.5764 2.5764 1.6313 1.6313 1.0969 1.0969 1.2503 1.0264
1.0264 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2513.31469207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61882682
PAW double counting = 3739.21329575 -3709.34598244
entropy T*S EENTRO = -0.05621132
eigenvalues EBANDS = -477.90496937
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.59714690 eV
energy without entropy = -107.54093558 energy(sigma->0) = -107.57840979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2653881E-03 (-0.2463448E-05)
number of electron 45.0000015 magnetization
augmentation part 0.9389439 magnetization
Broyden mixing:
rms(total) = 0.29613E-03 rms(broyden)= 0.29564E-03
rms(prec ) = 0.44043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1621
7.7434 5.1414 2.9152 2.4880 2.0111 1.5374 1.0979 1.0979 1.0146 1.0146
1.1126 1.1126 0.9184 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2513.32282546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61911738
PAW double counting = 3739.05348603 -3709.18627633
entropy T*S EENTRO = -0.05620700
eigenvalues EBANDS = -477.89729263
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.59741229 eV
energy without entropy = -107.54120528 energy(sigma->0) = -107.57867662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8202635E-04 (-0.9301591E-06)
number of electron 45.0000015 magnetization
augmentation part 0.9389676 magnetization
Broyden mixing:
rms(total) = 0.23576E-03 rms(broyden)= 0.23564E-03
rms(prec ) = 0.32241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1276
7.7531 5.3729 2.8601 2.4954 2.3157 1.4454 1.4454 1.1032 1.1032 1.0261
1.0261 1.1583 1.0670 0.8998 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2513.31934521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61887101
PAW double counting = 3738.97302022 -3709.10573351
entropy T*S EENTRO = -0.05620890
eigenvalues EBANDS = -477.90068365
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.59749431 eV
energy without entropy = -107.54128541 energy(sigma->0) = -107.57875801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.3708358E-04 (-0.2921641E-06)
number of electron 45.0000015 magnetization
augmentation part 0.9390101 magnetization
Broyden mixing:
rms(total) = 0.21848E-03 rms(broyden)= 0.21819E-03
rms(prec ) = 0.27312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1560
8.0440 5.5599 3.2744 2.6213 2.2989 1.6918 1.6918 1.0935 1.0935 1.2028
1.0611 1.0611 0.9395 0.9395 0.9615 0.9615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2513.32652750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61897529
PAW double counting = 3739.00642478 -3709.13915115
entropy T*S EENTRO = -0.05620902
eigenvalues EBANDS = -477.89362952
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.59753140 eV
energy without entropy = -107.54132238 energy(sigma->0) = -107.57879506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2606643E-04 (-0.2200814E-06)
number of electron 45.0000015 magnetization
augmentation part 0.9389885 magnetization
Broyden mixing:
rms(total) = 0.69925E-04 rms(broyden)= 0.69831E-04
rms(prec ) = 0.10147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1724
8.2291 5.8014 3.7374 2.6654 2.4162 2.0060 1.5036 1.3841 1.0900 1.0900
0.9473 0.9626 0.9626 1.0491 1.0491 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2513.33191423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61900712
PAW double counting = 3738.95490317 -3709.08771628
entropy T*S EENTRO = -0.05620764
eigenvalues EBANDS = -477.88821532
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.59755746 eV
energy without entropy = -107.54134982 energy(sigma->0) = -107.57882158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7392969E-05 (-0.7826524E-07)
number of electron 45.0000015 magnetization
augmentation part 0.9389885 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1328.34911568
-Hartree energ DENC = -2513.33512053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61903341
PAW double counting = 3738.99129246 -3709.12411506
entropy T*S EENTRO = -0.05620738
eigenvalues EBANDS = -477.88503349
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.59756486 eV
energy without entropy = -107.54135748 energy(sigma->0) = -107.57882906
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7886 2 -92.8835 3 -79.6448 4 -57.3261 5 -57.6060
6 -57.4243 7 -57.4493 8 -39.5977 9 -41.1944 10 -41.1907
11 -41.1708 12 -40.9443 13 -40.9682 14 -41.2483 15 -41.1910
16 -41.2172 17 -41.2218 18 -41.1880 19 -41.2559 20 -41.3167
21 -41.1478 22 -39.5747
E-fermi : -5.4420 XC(G=0): -1.8429 alpha+bet : -0.9131
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5588 2.00000
2 -16.8276 2.00000
3 -16.6727 2.00000
4 -16.1456 2.00000
5 -15.9728 2.00000
6 -12.9189 2.00000
7 -10.6346 2.00000
8 -9.8135 2.00000
9 -9.5307 2.00000
10 -9.3423 2.00000
11 -9.1714 2.00000
12 -9.0577 2.00000
13 -8.9090 2.00000
14 -8.7643 2.00000
15 -8.7005 2.00000
16 -8.2644 2.00000
17 -8.1286 2.00000
18 -7.9565 2.00000
19 -6.8980 2.00000
20 -6.8072 2.00000
21 -6.1254 2.00002
22 -6.0218 2.00032
23 -5.4423 1.00237
24 -0.2773 -0.00000
25 0.1928 0.00000
26 0.4670 0.00000
27 0.5381 0.00000
28 0.7505 0.00000
29 0.8757 0.00000
30 1.0640 0.00000
31 1.3078 0.00000
32 1.3852 0.00000
33 1.5018 0.00000
34 1.5775 0.00000
35 1.6580 0.00000
36 1.7338 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.5588 2.00000
2 -16.8276 2.00000
3 -16.6727 2.00000
4 -16.1457 2.00000
5 -15.9728 2.00000
6 -12.9188 2.00000
7 -10.6345 2.00000
8 -9.8137 2.00000
9 -9.5306 2.00000
10 -9.3424 2.00000
11 -9.1714 2.00000
12 -9.0577 2.00000
13 -8.9089 2.00000
14 -8.7643 2.00000
15 -8.7005 2.00000
16 -8.2645 2.00000
17 -8.1284 2.00000
18 -7.9566 2.00000
19 -6.8979 2.00000
20 -6.8071 2.00000
21 -6.1260 2.00001
22 -6.0220 2.00032
23 -5.4412 0.99382
24 -0.0985 0.00000
25 0.1277 0.00000
26 0.4056 0.00000
27 0.5728 0.00000
28 0.7072 0.00000
29 0.7339 0.00000
30 0.9306 0.00000
31 1.1128 0.00000
32 1.3578 0.00000
33 1.4457 0.00000
34 1.5225 0.00000
35 1.6885 0.00000
36 1.7255 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.5588 2.00000
2 -16.8276 2.00000
3 -16.6727 2.00000
4 -16.1457 2.00000
5 -15.9729 2.00000
6 -12.9188 2.00000
7 -10.6345 2.00000
8 -9.8136 2.00000
9 -9.5307 2.00000
10 -9.3420 2.00000
11 -9.1711 2.00000
12 -9.0577 2.00000
13 -8.9088 2.00000
14 -8.7646 2.00000
15 -8.7001 2.00000
16 -8.2648 2.00000
17 -8.1285 2.00000
18 -7.9568 2.00000
19 -6.8981 2.00000
20 -6.8071 2.00000
21 -6.1252 2.00002
22 -6.0217 2.00033
23 -5.4427 1.00592
24 -0.0978 0.00000
25 0.1255 0.00000
26 0.4192 0.00000
27 0.5076 0.00000
28 0.6139 0.00000
29 0.7988 0.00000
30 0.9797 0.00000
31 1.1807 0.00000
32 1.3625 0.00000
33 1.4409 0.00000
34 1.5644 0.00000
35 1.6087 0.00000
36 1.7403 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.5586 2.00000
2 -16.8275 2.00000
3 -16.6725 2.00000
4 -16.1456 2.00000
5 -15.9728 2.00000
6 -12.9188 2.00000
7 -10.6344 2.00000
8 -9.8137 2.00000
9 -9.5305 2.00000
10 -9.3420 2.00000
11 -9.1710 2.00000
12 -9.0575 2.00000
13 -8.9085 2.00000
14 -8.7644 2.00000
15 -8.6999 2.00000
16 -8.2646 2.00000
17 -8.1279 2.00000
18 -7.9565 2.00000
19 -6.8979 2.00000
20 -6.8069 2.00000
21 -6.1258 2.00001
22 -6.0217 2.00033
23 -5.4416 0.99653
24 0.1110 0.00000
25 0.1728 0.00000
26 0.3181 0.00000
27 0.6260 0.00000
28 0.6871 0.00000
29 0.7135 0.00000
30 0.8209 0.00000
31 0.8997 0.00000
32 1.1071 0.00000
33 1.2031 0.00000
34 1.3520 0.00000
35 1.4310 0.00000
36 1.5833 0.00000
--------------------------------------------------------------------------------------------------------
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
19.531 27.255 0.005 -0.002 0.013 0.010 -0.003 0.024
27.255 38.040 0.007 -0.002 0.018 0.014 -0.004 0.033
0.005 0.007 4.341 0.000 0.001 8.097 0.000 0.003
-0.002 -0.002 0.000 4.340 -0.001 0.000 8.096 -0.001
0.013 0.018 0.001 -0.001 4.344 0.003 -0.001 8.104
0.010 0.014 8.097 0.000 0.003 15.113 0.001 0.005
-0.003 -0.004 0.000 8.096 -0.001 0.001 15.112 -0.002
0.024 0.033 0.003 -0.001 8.104 0.005 -0.002 15.126
total augmentation occupancy for first ion, spin component: 1
8.383 -3.817 0.236 -0.198 1.160 -0.098 0.093 -0.500
-3.817 1.860 -0.212 0.153 -0.926 0.076 -0.068 0.360
0.236 -0.212 4.042 -0.090 0.266 -1.069 0.041 -0.166
-0.198 0.153 -0.090 3.812 0.069 0.041 -0.961 -0.017
1.160 -0.926 0.266 0.069 4.675 -0.166 -0.017 -1.470
-0.098 0.076 -1.069 0.041 -0.166 0.297 -0.018 0.076
0.093 -0.068 0.041 -0.961 -0.017 -0.018 0.250 0.006
-0.500 0.360 -0.166 -0.017 -1.470 0.076 0.006 0.477
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 4.76040 4.76040 4.76040
Ewald 524.43017 354.67952 449.23842 200.89851 -119.82646 63.29227
Hartree 759.82172 836.09451 917.41800 155.85079 -93.70460 58.52430
E(xc) -160.70716 -161.38045 -161.39945 0.10240 0.04626 -0.02423
Local -1684.12838 -1615.12581 -1795.49533 -355.01439 218.87202 -128.08682
n-local -9.32696 -9.54217 -9.82562 0.16939 -1.30974 0.55389
augment -4.10477 -3.28298 -3.19560 -0.10884 0.03800 0.00961
Kinetic 562.71785 591.27870 596.18019 -3.10835 -3.81321 5.02086
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5371428 -2.5182860 -2.3189950 -1.2104814 0.3022718 -0.7101234
in kB -6.9824414 -2.6898271 -2.4769608 -1.2929373 0.3228620 -0.7584958
external PRESSURE = -4.0497431 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 -.869E+01 -.536E+02 -.115E+03 0.679E+01 0.541E+02 0.455E+01 0.200E+01 -.537E+00 -.482E-04 -.735E-04 -.105E-03
-.899E+02 0.376E+02 -.162E+02 0.937E+02 -.408E+02 0.126E+02 -.331E+01 0.337E+01 0.368E+01 0.121E-03 0.192E-03 -.343E-04
0.837E+01 -.793E+02 -.584E+02 -.998E+01 0.935E+02 0.614E+02 0.172E+01 -.140E+02 -.274E+01 -.859E-04 -.829E-05 0.110E-03
-.599E+02 -.220E+02 0.874E+02 0.596E+02 0.210E+02 -.844E+02 0.963E-02 0.778E+00 -.276E+01 0.167E-03 0.609E-04 0.245E-03
-.821E+02 -.237E+02 -.571E+02 0.783E+02 0.241E+02 0.569E+02 0.446E+01 -.419E+00 0.351E+00 0.205E-03 0.108E-03 -.852E-06
0.495E+02 0.888E+02 -.276E+02 -.492E+02 -.859E+02 0.275E+02 -.287E+00 -.288E+01 0.160E+00 -.829E-04 0.161E-03 -.116E-03
0.930E+02 -.290E+02 0.566E+02 -.911E+02 0.284E+02 -.542E+02 -.180E+01 0.605E+00 -.242E+01 0.185E-04 -.114E-03 0.174E-03
0.310E+02 -.194E+02 -.395E+02 -.322E+02 0.207E+02 0.419E+02 0.129E+01 -.129E+01 -.243E+01 -.271E-04 -.863E-05 -.293E-04
-.642E+02 0.392E+01 0.318E+02 0.695E+02 -.465E+01 -.333E+02 -.520E+01 0.626E+00 0.156E+01 -.715E-05 0.250E-04 0.456E-04
0.641E+00 -.631E+02 0.223E+02 -.193E+01 0.687E+02 -.228E+02 0.122E+01 -.532E+01 0.544E+00 0.688E-04 -.114E-03 0.668E-04
0.195E+02 0.254E+02 0.546E+02 -.229E+02 -.282E+02 -.585E+02 0.326E+01 0.274E+01 0.350E+01 0.847E-04 0.661E-04 0.887E-04
-.366E+02 -.550E+02 -.573E+01 0.377E+02 0.590E+02 0.535E+01 -.188E+01 -.467E+01 0.261E+00 0.396E-04 -.249E-04 -.265E-05
-.256E+02 0.132E+02 -.587E+02 0.261E+02 -.146E+02 0.631E+02 -.967E+00 0.146E+01 -.487E+01 0.495E-04 0.284E-04 -.319E-04
0.628E+02 0.322E+02 -.105E+02 -.679E+02 -.339E+02 0.110E+02 0.505E+01 0.175E+01 -.510E+00 0.833E-06 0.275E-04 -.264E-04
-.179E+02 0.338E+02 -.526E+02 0.207E+02 -.355E+02 0.571E+02 -.272E+01 0.167E+01 -.441E+01 -.618E-04 0.566E-04 -.109E-03
-.122E+02 0.458E+02 0.422E+02 0.144E+02 -.485E+02 -.465E+02 -.214E+01 0.254E+01 0.428E+01 -.672E-04 0.591E-04 0.925E-04
-.157E+00 0.191E+02 0.609E+02 0.214E+01 -.213E+02 -.655E+02 -.190E+01 0.220E+01 0.455E+01 -.483E-04 0.124E-04 0.758E-04
0.197E+02 -.619E+02 0.173E+02 -.197E+02 0.673E+02 -.180E+02 0.477E-01 -.538E+01 0.721E+00 -.265E-04 -.400E-04 0.476E-04
0.707E+02 0.107E+02 0.528E+01 -.757E+02 -.122E+02 -.482E+01 0.511E+01 0.150E+01 -.369E+00 -.366E-04 -.138E-04 0.196E-04
-.118E+01 -.171E+02 -.133E+02 0.117E+01 0.170E+02 0.133E+02 0.139E-01 0.133E-01 0.135E-02 0.369E-04 -.322E-04 -.712E-04
-.589E+02 0.278E+02 0.176E+02 0.619E+02 -.301E+02 -.198E+02 -.333E+01 0.261E+01 0.251E+01 0.418E-04 0.337E-04 0.130E-04
-.198E+02 0.477E+02 -.360E+01 0.202E+02 -.508E+02 0.377E+01 -.350E+00 0.300E+01 -.295E+00 0.315E-04 0.323E-04 0.141E-04
-----------------------------------------------------------------------------------------------
-.283E+01 0.708E+01 -.775E+00 0.746E-13 -.639E-13 -.844E-14 0.284E+01 -.708E+01 0.782E+00 0.374E-03 0.434E-03 0.466E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.48066 5.64806 7.20042 0.289935 0.096759 -0.014560
5.68678 5.88759 6.83494 0.513210 0.204254 0.029207
4.07065 6.17318 7.12026 0.102566 0.165494 0.259934
6.05943 6.51354 5.10189 -0.234610 -0.203864 0.196420
7.22397 6.49376 7.82858 0.653275 0.057519 0.187864
2.41702 3.78482 7.40073 0.001473 0.052117 -0.027975
1.50802 6.17428 5.67760 0.070595 -0.004466 0.041321
1.84922 6.28687 8.39854 0.087073 0.039139 0.007221
7.10302 6.38074 4.79862 0.112895 -0.104607 0.023450
5.81635 7.57491 5.00398 -0.070374 0.246091 0.051550
5.41491 5.96867 4.41131 -0.117564 -0.111560 -0.386695
7.62623 7.54444 7.75825 -0.732293 -0.571400 -0.115140
7.41505 6.17144 8.88144 -0.521738 0.065898 -0.437403
1.37728 3.43886 7.50278 -0.040570 0.040826 0.000702
2.96575 3.45503 8.29172 0.062306 -0.020361 0.068451
2.84994 3.27829 6.52826 0.055064 -0.062825 -0.069298
1.90166 5.72046 4.75799 0.079194 -0.037041 -0.058110
1.50264 7.26341 5.53818 0.059438 0.074412 0.030170
0.45659 5.85631 5.76746 0.019735 -0.033068 0.088475
4.96091 8.74275 8.92305 0.004240 -0.041168 -0.035945
7.96734 5.88581 7.23192 -0.355078 0.287504 0.281269
5.85323 4.40963 6.96430 -0.038773 -0.139653 -0.120906
-----------------------------------------------------------------------------------
total drift: 0.007915 -0.005538 0.007729
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -107.5975648571 eV
energy without entropy= -107.5413574785 energy(sigma->0) = -107.57882906
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.8 %
volume of typ 2: 0.1 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.681 0.959 0.230 1.870
2 0.676 0.942 0.233 1.851
3 1.231 2.956 0.004 4.192
4 0.673 1.510 0.018 2.201
5 0.670 1.448 0.016 2.134
6 0.672 1.504 0.017 2.193
7 0.672 1.501 0.017 2.189
8 0.152 0.001 0.000 0.152
9 0.163 0.002 0.000 0.165
10 0.163 0.002 0.000 0.165
11 0.164 0.002 0.000 0.167
12 0.156 0.002 0.000 0.158
13 0.159 0.002 0.000 0.161
14 0.161 0.002 0.000 0.164
15 0.162 0.002 0.000 0.164
16 0.162 0.002 0.000 0.164
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.161 0.002 0.000 0.163
20 0.097 0.000 0.000 0.097
21 0.157 0.002 0.000 0.159
22 0.153 0.001 0.000 0.153
--------------------------------------------------
tot 7.61 10.85 0.54 18.99
total amount of memory used by VASP MPI-rank0 99529. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1850. kBytes
fftplans : 14520. kBytes
grid : 37312. kBytes
one-center: 67. kBytes
wavefun : 15780. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 66.484
User time (sec): 60.970
System time (sec): 5.514
Elapsed time (sec): 67.960
Maximum memory used (kb): 734312.
Average memory used (kb): N/A
Minor page faults: 144832
Major page faults: 6
Voluntary context switches: 4375