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 2024.08.30 12:31:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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 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
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
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 = 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
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.219 0.046 0.429- 22 1.79 9 2.17 25 2.17
2 0.501 0.344 0.177- 30 1.90 6 2.05
3 0.577 0.036 0.693- 9 2.16
4 0.653 0.179 0.938- 8 0.74
5 0.441 0.638 0.917- 10 2.41
6 0.753 0.353 0.117- 12 1.91 2 2.05
7 0.245 0.990 0.005-
8 0.720 0.160 0.973- 4 0.74
9 0.392 0.998 0.560- 3 2.16 1 2.17 25 2.18
10 0.649 0.700 0.795- 5 2.41
11 0.619 0.986 0.290-
12 0.937 0.310 0.027- 6 1.91
13 0.754 0.469 0.431- 35 2.01
14 0.894 0.829 0.948- 19 1.46 28 2.13 31 2.19 17 2.43
15 0.930 0.555 0.636-
16 0.584 0.760 0.335- 29 2.16 18 2.65
17 0.075 0.737 0.871- 31 1.41 14 2.43
18 0.915 0.789 0.383- 29 2.32 16 2.65
19 0.851 0.868 0.058- 28 0.85 14 1.46
20 0.050 0.136 0.829-
21 0.715 0.885 0.751-
22 0.322 0.116 0.353- 1 1.79
23 0.923 0.101 0.286- 26 2.50
24 0.152 0.718 0.168- 31 2.13
25 0.210 0.076 0.621- 1 2.17 9 2.18
26 0.047 0.166 0.107- 23 2.50
27 0.043 0.464 0.834-
28 0.772 0.863 0.113- 19 0.85 14 2.13
29 0.675 0.795 0.513- 16 2.16 18 2.32
30 0.265 0.321 0.211- 2 1.90
31 0.115 0.762 0.990- 17 1.41 24 2.13 14 2.19
32 0.029 0.913 0.287-
33 0.576 0.939 0.940-
34 0.437 0.400 0.649-
35 1.000 0.448 0.483- 13 2.01
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.218556660 0.045829380 0.428645850
0.500574260 0.343627790 0.176596860
0.577027060 0.036204400 0.692508710
0.652783370 0.179101000 0.938351250
0.441331590 0.638042570 0.917435320
0.753307450 0.353381970 0.116639460
0.244799370 0.989782670 0.004868820
0.720396310 0.160182630 0.972678990
0.391708800 0.997698240 0.560172790
0.648991260 0.700031950 0.794645430
0.618647670 0.985768640 0.289889980
0.937305970 0.310095350 0.026519740
0.753605090 0.468770120 0.430614660
0.893949000 0.828854360 0.947840120
0.929706940 0.554884120 0.635947860
0.583853240 0.760108720 0.335233640
0.074984560 0.736862670 0.871074170
0.914820730 0.789446050 0.383412470
0.851175830 0.868172120 0.058416980
0.049535860 0.135773870 0.829493180
0.715293560 0.884650350 0.750546480
0.322190500 0.115732730 0.353153540
0.923449000 0.101292690 0.285693090
0.151618830 0.717818300 0.167883590
0.209825060 0.075860180 0.621268230
0.046727180 0.166134060 0.107037950
0.042721000 0.464020890 0.833665510
0.771951500 0.863043370 0.112897440
0.675171340 0.794796700 0.513313240
0.264642500 0.321059600 0.210781760
0.114949040 0.761891800 0.989923470
0.028603560 0.913364330 0.286513310
0.575640810 0.938741180 0.939992500
0.436940200 0.399743950 0.648662830
0.999939880 0.448337040 0.483203470
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
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 87
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.134E-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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 19
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.21855666 0.04582938 0.42864585
0.50057426 0.34362779 0.17659686
0.57702706 0.03620440 0.69250871
0.65278337 0.17910100 0.93835125
0.44133159 0.63804257 0.91743532
0.75330745 0.35338197 0.11663946
0.24479937 0.98978267 0.00486882
0.72039631 0.16018263 0.97267899
0.39170880 0.99769824 0.56017279
0.64899126 0.70003195 0.79464543
0.61864767 0.98576864 0.28988998
0.93730597 0.31009535 0.02651974
0.75360509 0.46877012 0.43061466
0.89394900 0.82885436 0.94784012
0.92970694 0.55488412 0.63594786
0.58385324 0.76010872 0.33523364
0.07498456 0.73686267 0.87107417
0.91482073 0.78944605 0.38341247
0.85117583 0.86817212 0.05841698
0.04953586 0.13577387 0.82949318
0.71529356 0.88465035 0.75054648
0.32219050 0.11573273 0.35315354
0.92344900 0.10129269 0.28569309
0.15161883 0.71781830 0.16788359
0.20982506 0.07586018 0.62126823
0.04672718 0.16613406 0.10703795
0.04272100 0.46402089 0.83366551
0.77195150 0.86304337 0.11289744
0.67517134 0.79479670 0.51331324
0.26464250 0.32105960 0.21078176
0.11494904 0.76189180 0.98992347
0.02860356 0.91336433 0.28651331
0.57564081 0.93874118 0.93999250
0.43694020 0.39974395 0.64866283
0.99993988 0.44833704 0.48320347
position of ions in cartesian coordinates (Angst):
1.67482154 0.90114768 4.64534652
3.83595061 6.75678760 1.91382609
4.42181606 0.71189074 7.50489694
5.00234424 3.52168087 10.16915647
3.38196811 12.54589486 9.94248510
5.77267032 6.94858501 1.26405215
1.87592205 19.46219562 0.05276467
5.52046896 3.14968707 10.54117511
3.00170371 19.61784026 6.07073817
4.97328492 13.76479824 8.61177913
4.74075896 19.38326735 3.14161308
7.18266938 6.09743588 0.28740132
5.77495117 9.21747375 4.66668303
6.85042058 16.29784617 10.27198982
7.12443725 10.91074194 6.89193231
4.47412576 14.94609377 3.63301412
0.57461418 14.48900437 9.44005726
7.01036274 15.52295663 4.15514062
6.52264550 17.07095521 0.63308000
0.37959825 2.66973518 8.98943326
5.48136608 17.39496830 8.13386735
2.46897802 2.27566424 3.82721673
7.07648203 1.99172829 3.09613030
1.16187026 14.11453301 1.81939811
1.60791042 1.49164631 6.73284534
0.35807505 3.26671064 1.15999809
0.32737530 9.12408916 9.03464988
5.91554154 16.97010809 1.22349891
5.17390550 15.62816699 5.56290904
2.02798194 6.31302702 2.28429674
0.88086599 14.98115465 10.72805802
0.21919194 17.95957416 3.10501923
4.41119309 18.45856170 10.18694312
3.34831645 7.86020526 7.02972774
7.66263929 8.81569605 5.23660164
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 153599. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 19938. kBytes
grid : 44685. kBytes
one-center: 107. kBytes
wavefun : 55702. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1474 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.7754913E+03 (-0.3847597E+04)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2059.56958362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.13332011
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00164044
eigenvalues EBANDS = -173.09394819
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 775.49129786 eV
energy without entropy = 775.49293830 energy(sigma->0) = 775.49184468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5881055E+03 (-0.5702657E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2059.56958362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.13332011
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.00074239
eigenvalues EBANDS = -761.20183201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.38579687 eV
energy without entropy = 187.38505448 energy(sigma->0) = 187.38554941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.9326279E+02 (-0.9107248E+02)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2059.56958362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.13332011
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.01125887
eigenvalues EBANDS = -854.45261797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.12300966 eV
energy without entropy = 94.13426853 energy(sigma->0) = 94.12676262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) :-0.5997423E+01 (-0.5829482E+01)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2059.56958362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.13332011
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00533256
eigenvalues EBANDS = -860.45596720
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.12558673 eV
energy without entropy = 88.13091929 energy(sigma->0) = 88.12736425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) :-0.4324894E+00 (-0.4055563E+00)
number of electron 136.0000024 magnetization
augmentation part -8.3695369 magnetization
Broyden mixing:
rms(total) = 0.38028E+02 rms(broyden)= 0.38028E+02
rms(prec ) = 0.38090E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2059.56958362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.13332011
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.02767341
eigenvalues EBANDS = -860.86611578
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 87.69309731 eV
energy without entropy = 87.72077072 energy(sigma->0) = 87.70232178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1161
total energy-change (2. order) : 0.2984386E+02 (-0.2953688E+02)
number of electron 136.0000000 magnetization
augmentation part -8.2135613 magnetization
Broyden mixing:
rms(total) = 0.18272E+02 rms(broyden)= 0.18272E+02
rms(prec ) = 0.18329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
1.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2216.14817590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.88359161
PAW double counting = 131130.37014934 -130573.68776009
entropy T*S EENTRO = 0.00822683
eigenvalues EBANDS = -677.24308928
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.53695735 eV
energy without entropy = 117.52873052 energy(sigma->0) = 117.53421507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) :-0.2850417E+02 (-0.2577865E+02)
number of electron 136.0000023 magnetization
augmentation part -7.7909208 magnetization
Broyden mixing:
rms(total) = 0.34725E+01 rms(broyden)= 0.34722E+01
rms(prec ) = 0.47872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
0.8306 1.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2122.00922287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.11819316
PAW double counting = 378990.19357543 -378435.45746509
entropy T*S EENTRO = -0.01206763
eigenvalues EBANDS = -797.68503746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.03278728 eV
energy without entropy = 89.04485491 energy(sigma->0) = 89.03680982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1203
total energy-change (2. order) : 0.1042318E+02 (-0.2864996E+02)
number of electron 136.0000028 magnetization
augmentation part -7.6395554 magnetization
Broyden mixing:
rms(total) = 0.47664E+01 rms(broyden)= 0.47663E+01
rms(prec ) = 0.57689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
1.7264 0.7377 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2219.27999706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.02214388
PAW double counting = 418780.93400786 -418226.94705661
entropy T*S EENTRO = 0.01465204
eigenvalues EBANDS = -691.36468962
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.45597080 eV
energy without entropy = 99.44131876 energy(sigma->0) = 99.45108679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) : 0.2216647E+02 (-0.1050036E+02)
number of electron 136.0000016 magnetization
augmentation part -7.9918157 magnetization
Broyden mixing:
rms(total) = 0.29131E+01 rms(broyden)= 0.29129E+01
rms(prec ) = 0.30431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
1.6027 0.6395 0.6395 0.5059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2193.28533082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.24492861
PAW double counting = 390153.71864586 -389599.77696941
entropy T*S EENTRO = 0.06159420
eigenvalues EBANDS = -695.97176631
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.62244298 eV
energy without entropy = 121.56084878 energy(sigma->0) = 121.60191158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.1210459E+01 (-0.2945437E+01)
number of electron 136.0000014 magnetization
augmentation part -8.1318913 magnetization
Broyden mixing:
rms(total) = 0.24146E+01 rms(broyden)= 0.24145E+01
rms(prec ) = 0.24625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
1.6368 0.5889 0.5889 0.5788 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2194.85377199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.37191670
PAW double counting = 370740.25481906 -370186.28191362
entropy T*S EENTRO = -0.01425939
eigenvalues EBANDS = -693.02125335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.83290207 eV
energy without entropy = 122.84716146 energy(sigma->0) = 122.83765520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) :-0.1731185E+00 (-0.8335298E+00)
number of electron 136.0000019 magnetization
augmentation part -8.0723884 magnetization
Broyden mixing:
rms(total) = 0.20761E+01 rms(broyden)= 0.20761E+01
rms(prec ) = 0.21167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
1.6540 0.6230 0.6230 0.5828 0.2924 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2196.19327665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.42873658
PAW double counting = 367972.00540407 -367418.10670001
entropy T*S EENTRO = -0.00171111
eigenvalues EBANDS = -691.73639423
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.65978354 eV
energy without entropy = 122.66149465 energy(sigma->0) = 122.66035391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.2027425E+00 (-0.4849613E-01)
number of electron 136.0000019 magnetization
augmentation part -8.0738842 magnetization
Broyden mixing:
rms(total) = 0.17224E+01 rms(broyden)= 0.17224E+01
rms(prec ) = 0.17586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
1.7096 0.8947 0.8947 0.6478 0.6478 0.4274 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2196.35714197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.37930388
PAW double counting = 366619.56091084 -366065.69840919
entropy T*S EENTRO = 0.00491644
eigenvalues EBANDS = -691.38964428
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.86252602 eV
energy without entropy = 122.85760958 energy(sigma->0) = 122.86088721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1705577E+00 (-0.3906775E+00)
number of electron 136.0000012 magnetization
augmentation part -8.1745207 magnetization
Broyden mixing:
rms(total) = 0.14236E+01 rms(broyden)= 0.14235E+01
rms(prec ) = 0.15717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
1.7637 1.1202 1.1202 0.7206 0.5086 0.5086 0.3004 0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2199.49490161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.95970464
PAW double counting = 365873.42951199 -365319.79462982
entropy T*S EENTRO = 0.01242771
eigenvalues EBANDS = -688.62193334
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.69196836 eV
energy without entropy = 122.67954064 energy(sigma->0) = 122.68782578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.5678031E+00 (-0.4831064E+00)
number of electron 136.0000013 magnetization
augmentation part -8.1694011 magnetization
Broyden mixing:
rms(total) = 0.11452E+01 rms(broyden)= 0.11452E+01
rms(prec ) = 0.11760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
1.8915 1.3273 1.3273 0.9857 0.5741 0.5741 0.3263 0.3263 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2205.36685715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.75063780
PAW double counting = 366450.38906289 -365896.95638897
entropy T*S EENTRO = -0.01831906
eigenvalues EBANDS = -682.15828647
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 123.25977150 eV
energy without entropy = 123.27809056 energy(sigma->0) = 123.26587785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1904522E-01 (-0.1391063E+00)
number of electron 136.0000014 magnetization
augmentation part -8.1353584 magnetization
Broyden mixing:
rms(total) = 0.76828E+00 rms(broyden)= 0.76825E+00
rms(prec ) = 0.80472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
2.1924 1.5292 0.8757 0.8757 0.8351 0.8351 0.3754 0.3754 0.3487 0.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2202.71979570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.74611993
PAW double counting = 362236.50172792 -361683.17656092
entropy T*S EENTRO = -0.00619741
eigenvalues EBANDS = -684.69543529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 123.27881672 eV
energy without entropy = 123.28501413 energy(sigma->0) = 123.28088252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) : 0.7970674E-01 (-0.7869736E-01)
number of electron 136.0000014 magnetization
augmentation part -8.1429070 magnetization
Broyden mixing:
rms(total) = 0.28540E+00 rms(broyden)= 0.28537E+00
rms(prec ) = 0.31719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8406
2.1296 1.8283 0.9361 0.9361 0.9011 0.6899 0.4707 0.4707 0.3179 0.3179
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2207.00869993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.47683883
PAW double counting = 356095.68495747 -355542.53123864
entropy T*S EENTRO = -0.01084500
eigenvalues EBANDS = -680.42000968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 123.35852346 eV
energy without entropy = 123.36936846 energy(sigma->0) = 123.36213846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.5717199E-01 (-0.3159144E-01)
number of electron 136.0000012 magnetization
augmentation part -8.1815912 magnetization
Broyden mixing:
rms(total) = 0.36018E+00 rms(broyden)= 0.36015E+00
rms(prec ) = 0.43066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
2.1581 1.6997 1.0091 1.0091 1.0239 0.6622 0.4455 0.4455 0.4067 0.3698
0.3698 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1039.96658964
-Hartree energ DENC = -2207.11933108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.42167902
PAW double counting = 352368.13942415 -351814.98288905
entropy T*S EENTRO = -0.01812379
eigenvalues EBANDS = -680.41724780
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 123.30135147 eV
energy without entropy = 123.31947526 energy(sigma->0) = 123.30739274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------