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 2024.09.03 08:21:41
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 = 2
MAGMOM = 34*0 0.107
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 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 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 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 = 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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.722 0.841 0.980-
2 0.684 0.576 0.441- 18 2.45
3 0.248 0.263 0.645-
4 0.299 0.549 0.176- 30 1.41 13 2.47
5 0.225 0.020 0.669- 6 0.86 21 0.96 7 1.13 16 2.53
6 0.173 0.994 0.618- 21 0.24 5 0.86 7 1.23 16 2.65
7 0.122 0.994 0.725- 5 1.13 6 1.23 21 1.33 16 2.33 32 2.43
8 0.648 0.434 0.187- 9 1.14 18 1.89
9 0.520 0.408 0.212- 8 1.14 18 1.97
10 0.643 0.114 0.494- 12 1.31 28 1.80 23 2.28
11 0.126 0.708 0.519- 24 1.63
12 0.512 0.141 0.554- 10 1.31 23 1.96 28 1.99
13 0.104 0.449 0.187- 30 2.20 4 2.47
14 0.455 0.174 0.286- 23 1.67 28 2.53
15 0.532 0.417 0.511- 18 2.11
16 0.947 0.089 0.687- 25 1.51 7 2.33 5 2.53 6 2.65
17 0.309 0.800 0.028- 19 0.82 27 2.02
18 0.600 0.467 0.347- 8 1.89 9 1.97 15 2.11 2 2.45
19 0.227 0.806 0.981- 17 0.82 27 1.45
20 0.714 0.463 0.827- 33 1.67
21 0.191 0.984 0.614- 6 0.24 5 0.96 7 1.33 26 2.65
22 0.548 0.775 0.496-
23 0.377 0.127 0.402- 14 1.67 12 1.96 10 2.28
24 0.210 0.775 0.585- 11 1.63 26 2.22
25 0.945 0.162 0.643- 16 1.51
26 0.111 0.869 0.498- 24 2.22 21 2.65
27 0.237 0.846 0.870- 19 1.45 17 2.02
28 0.667 0.203 0.458- 10 1.80 12 1.99 14 2.53
29 0.527 0.080 0.830-
30 0.166 0.543 0.087- 4 1.41 13 2.20
31 0.990 0.209 0.192-
32 0.186 0.040 0.929- 7 2.43
33 0.754 0.387 0.890- 20 1.67
34 0.296 0.475 0.372-
35 0.651 0.619 0.210-
-----------------------------------------------------------------------------
| |
| 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.721824460 0.841270630 0.980429540
0.684429520 0.576025470 0.441112260
0.247657490 0.263408480 0.645377510
0.299121850 0.549038000 0.175688190
0.225434040 0.020346720 0.668622480
0.172624000 0.993703310 0.617726710
0.121746750 0.994175600 0.725474980
0.647888270 0.434052010 0.187037190
0.520048600 0.407995680 0.211573370
0.642674810 0.113769550 0.493545290
0.125847980 0.707694630 0.518623060
0.512197390 0.140968900 0.554084340
0.103769550 0.449175340 0.186555890
0.455323340 0.173811970 0.286000880
0.531982450 0.416947640 0.511186570
0.946798030 0.088701490 0.686946980
0.309205770 0.800062820 0.028131070
0.600326700 0.467494770 0.346680870
0.227276990 0.806013000 0.981118420
0.713621660 0.462694560 0.826651750
0.191241970 0.984143620 0.614273670
0.548182690 0.774897530 0.495988470
0.376537650 0.127165910 0.402403760
0.210082270 0.774527000 0.584877900
0.945184800 0.161647410 0.642506230
0.111124100 0.869433560 0.498136160
0.236638520 0.846362380 0.869549400
0.666920940 0.202747470 0.457623000
0.527280800 0.079881330 0.830236180
0.166423270 0.543263780 0.086521360
0.989741630 0.209054650 0.192126690
0.185602030 0.040195890 0.928791020
0.753758100 0.387025130 0.889668100
0.295812240 0.475392760 0.371740150
0.651359530 0.618534170 0.210013290
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= 88
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 1 2
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 = 2 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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
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 = 0.28E-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
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 20
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)
0.72182446 0.84127063 0.98042954
0.68442952 0.57602547 0.44111226
0.24765749 0.26340848 0.64537751
0.29912185 0.54903800 0.17568819
0.22543404 0.02034672 0.66862248
0.17262400 0.99370331 0.61772671
0.12174675 0.99417560 0.72547498
0.64788827 0.43405201 0.18703719
0.52004860 0.40799568 0.21157337
0.64267481 0.11376955 0.49354529
0.12584798 0.70769463 0.51862306
0.51219739 0.14096890 0.55408434
0.10376955 0.44917534 0.18655589
0.45532334 0.17381197 0.28600088
0.53198245 0.41694764 0.51118657
0.94679803 0.08870149 0.68694698
0.30920577 0.80006282 0.02813107
0.60032670 0.46749477 0.34668087
0.22727699 0.80601300 0.98111842
0.71362166 0.46269456 0.82665175
0.19124197 0.98414362 0.61427367
0.54818269 0.77489753 0.49598847
0.37653765 0.12716591 0.40240376
0.21008227 0.77452700 0.58487790
0.94518480 0.16164741 0.64250623
0.11112410 0.86943356 0.49813616
0.23663852 0.84636238 0.86954940
0.66692094 0.20274747 0.45762300
0.52728080 0.07988133 0.83023618
0.16642327 0.54326378 0.08652136
0.98974163 0.20905465 0.19212669
0.18560203 0.04019589 0.92879102
0.75375810 0.38702513 0.88966810
0.29581224 0.47539276 0.37174015
0.65135953 0.61853417 0.21001329
position of ions in cartesian coordinates (Angst):
5.53141302 16.54198852 10.62516984
5.24485185 11.32644642 4.78044825
1.89782411 5.17942728 6.99412387
2.29220065 10.79578910 1.90397859
1.72752359 0.40007959 7.24603566
1.32283497 19.53928755 6.69446497
0.93295752 19.54857424 7.86216098
4.96483260 8.53480808 2.02697066
3.98518443 8.02245986 2.29287562
4.92488134 2.23706204 5.34867863
0.96438566 13.91547028 5.62045294
3.92501982 2.77188558 6.00475605
0.79519644 8.83217963 2.02175468
3.48918829 3.41768215 3.09946590
4.07663471 8.19848314 5.53986177
7.25540798 1.74414627 7.44462303
2.36947474 15.73171524 0.30486372
4.60036353 9.19239641 3.75707073
1.74164630 15.84871422 10.63263541
5.46855414 9.09800940 8.95863994
1.46550634 19.35131441 6.65704347
4.20077877 15.23688762 5.37515601
2.88544567 2.50047600 4.36095417
1.60988144 15.22960185 6.33847387
7.24304564 3.17848919 6.96300707
0.85155509 17.09575903 5.39843108
1.81338464 16.64210811 9.42353293
5.11068186 3.98664378 4.95937943
4.04060550 1.57071458 8.99748534
1.27531816 10.68225003 0.93765447
7.58448908 4.11066249 2.08212689
1.42228692 0.79037580 10.06554977
5.77612370 7.61011383 9.64156451
2.26683878 9.34769538 4.02864466
4.99143321 12.16229924 2.27596863
--------------------------------------------------------------------------------------------------------
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 186667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3162. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1060 (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 : 1408
total energy-change (2. order) : 0.1945362E+04 (-0.3913419E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2572.41512191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.37925184
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00014940
eigenvalues EBANDS = -235.30110457
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1945.36247078 eV
energy without entropy = 1945.36232138 energy(sigma->0) = 1945.36242098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.8798193E+03 (-0.8452353E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2572.41512191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.37925184
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01148240
eigenvalues EBANDS = -1115.10875440
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1065.54318916 eV
energy without entropy = 1065.55467156 energy(sigma->0) = 1065.54701662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2565042E+03 (-0.2526475E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2572.41512191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.37925184
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00260072
eigenvalues EBANDS = -1371.62704077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 809.03898591 eV
energy without entropy = 809.03638519 energy(sigma->0) = 809.03811900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.2856768E+02 (-0.2818672E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2572.41512191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.37925184
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00382593
eigenvalues EBANDS = -1400.19594273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 780.47130916 eV
energy without entropy = 780.46748323 energy(sigma->0) = 780.47003385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.3127557E+01 (-0.3078779E+01)
number of electron 136.0000008 magnetization 0.0978777
augmentation part -9.6682857 magnetization 0.0536547
Broyden mixing:
rms(total) = 0.27216E+03 rms(broyden)= 0.27216E+03
rms(prec ) = 0.27220E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2572.41512191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.37925184
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00915608
eigenvalues EBANDS = -1403.32882966
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 777.34375238 eV
energy without entropy = 777.33459630 energy(sigma->0) = 777.34070035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1860954E+03 (-0.1374083E+03)
number of electron 136.0000002 magnetization 0.0375677
augmentation part -7.9116637 magnetization 0.4745736
Broyden mixing:
rms(total) = 0.78143E+02 rms(broyden)= 0.78143E+02
rms(prec ) = 0.78280E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7810
0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -3040.21754587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.91381858
PAW double counting = 9670527.32673469 -9669975.76793817
entropy T*S EENTRO = -0.00559500
eigenvalues EBANDS = -753.27189089
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 963.43914330 eV
energy without entropy = 963.44473830 energy(sigma->0) = 963.44100830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1360909E+02 (-0.3607139E+02)
number of electron 135.9999998 magnetization 0.0407831
augmentation part -8.3910445 magnetization -0.0781206
Broyden mixing:
rms(total) = 0.28193E+02 rms(broyden)= 0.28193E+02
rms(prec ) = 0.28495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6114
0.8290 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2872.30261144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.43953448
PAW double counting = 5824986.65420062 -5824435.38477265
entropy T*S EENTRO = 0.00833804
eigenvalues EBANDS = -933.99476647
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.83005073 eV
energy without entropy = 949.82171269 energy(sigma->0) = 949.82727138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4240877E+02 (-0.1508009E+02)
number of electron 136.0000001 magnetization 0.0403170
augmentation part -8.4060245 magnetization 0.1715762
Broyden mixing:
rms(total) = 0.31103E+02 rms(broyden)= 0.31103E+02
rms(prec ) = 0.31144E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4111
0.8297 0.3865 0.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2919.60042237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.97621198
PAW double counting = 6242355.48053873 -6241805.02728664
entropy T*S EENTRO = -0.00569511
eigenvalues EBANDS = -844.92130395
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 992.23881578 eV
energy without entropy = 992.24451090 energy(sigma->0) = 992.24071416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1908832E+01 (-0.2141869E+01)
number of electron 136.0000002 magnetization 0.0448164
augmentation part -8.5197408 magnetization 0.1435091
Broyden mixing:
rms(total) = 0.26241E+02 rms(broyden)= 0.26241E+02
rms(prec ) = 0.26286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3671
0.8244 0.4693 0.0873 0.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2920.24658176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.91976117
PAW double counting = 6254518.44493238 -6253968.00330052
entropy T*S EENTRO = -0.00188240
eigenvalues EBANDS = -846.23261978
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 990.32998387 eV
energy without entropy = 990.33186626 energy(sigma->0) = 990.33061133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1696358E+01 (-0.8822085E+00)
number of electron 136.0000003 magnetization 0.0694198
augmentation part -8.4751176 magnetization 0.1762905
Broyden mixing:
rms(total) = 0.26274E+02 rms(broyden)= 0.26274E+02
rms(prec ) = 0.26308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
0.8074 0.2836 0.2836 0.3861 0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2929.94348855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.58802479
PAW double counting = 6140884.71456652 -6140334.45941709
entropy T*S EENTRO = -0.00053882
eigenvalues EBANDS = -834.98595267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 992.02634171 eV
energy without entropy = 992.02688053 energy(sigma->0) = 992.02652132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3395195E+02 (-0.1402947E+02)
number of electron 135.9999997 magnetization 0.1332417
augmentation part -8.5782490 magnetization -0.1367760
Broyden mixing:
rms(total) = 0.34542E+02 rms(broyden)= 0.34542E+02
rms(prec ) = 0.34708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3905
0.8121 0.3291 0.3291 0.3708 0.3708 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2902.57409281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.73740189
PAW double counting = 5392948.54000643 -5392398.16640990
entropy T*S EENTRO = 0.01106497
eigenvalues EBANDS = -896.28797665
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.07438726 eV
energy without entropy = 958.06332229 energy(sigma->0) = 958.07069894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2651751E+02 (-0.8015216E+01)
number of electron 135.9999999 magnetization -0.0642823
augmentation part -8.6508840 magnetization -0.1483716
Broyden mixing:
rms(total) = 0.46058E+02 rms(broyden)= 0.46058E+02
rms(prec ) = 0.46254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
1.2757 0.3944 0.3944 0.7719 0.4487 0.4487 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2888.09612999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.34417308
PAW double counting = 4728033.33195409 -4727483.16375745
entropy T*S EENTRO = 0.04311825
eigenvalues EBANDS = -937.50333167
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.55687727 eV
energy without entropy = 931.51375902 energy(sigma->0) = 931.54250452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4785090E+02 (-0.2010651E+02)
number of electron 136.0000000 magnetization 0.3327090
augmentation part -8.5434814 magnetization 0.3431949
Broyden mixing:
rms(total) = 0.23465E+02 rms(broyden)= 0.23465E+02
rms(prec ) = 0.23570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6867
1.2605 1.2605 0.4254 0.4254 0.7347 0.6487 0.3694 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -2895.61993643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.62725214
PAW double counting = 7811901.04435422 -7811349.63849226
entropy T*S EENTRO = -0.02495658
eigenvalues EBANDS = -882.01514101
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 979.40777292 eV
energy without entropy = 979.43272950 energy(sigma->0) = 979.41609178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6412113E+02 (-0.3934414E+02)
number of electron 135.9999984 magnetization 0.5310183
augmentation part -8.8126556 magnetization 0.2160887
Broyden mixing:
rms(total) = 0.70085E+02 rms(broyden)= 0.70085E+02
rms(prec ) = 0.70210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7351
1.6534 1.6534 0.4229 0.4229 0.7261 0.7261 0.3514 0.3514 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -3015.81348468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.33277931
PAW double counting = 2250118.56475000 -2249570.90315562
entropy T*S EENTRO = -0.01533899
eigenvalues EBANDS = -831.50254256
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 915.28664595 eV
energy without entropy = 915.30198494 energy(sigma->0) = 915.29175895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5334710E+02 (-0.2297054E+02)
number of electron 135.9999986 magnetization 0.6991064
augmentation part -8.5727203 magnetization 0.5892694
Broyden mixing:
rms(total) = 0.13005E+03 rms(broyden)= 0.13005E+03
rms(prec ) = 0.13013E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
1.9273 1.9273 0.8921 0.4228 0.4228 0.5979 0.3897 0.3897 0.3407 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -3053.58252157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.96866050
PAW double counting = 1035967.27193104 -1035421.41376427
entropy T*S EENTRO = -0.02617230
eigenvalues EBANDS = -855.63046219
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 861.93954732 eV
energy without entropy = 861.96571961 energy(sigma->0) = 861.94827141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4773387E+03 (-0.3188532E+03)
number of electron 135.9999981 magnetization 0.7035380
augmentation part -8.9832746 magnetization 3.1229160
Broyden mixing:
rms(total) = 0.16170E+04 rms(broyden)= 0.16170E+04
rms(prec ) = 0.16170E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6957
1.9306 1.9306 0.8947 0.4229 0.4229 0.5880 0.3914 0.3914 0.3400 0.3400
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 700.20140942
-Hartree energ DENC = -3117.41233603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.18245102
PAW double counting = 1018368.71394680 -1017825.78531097
entropy T*S EENTRO = 0.02286317
eigenvalues EBANDS = -1280.04510091
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.60080814 eV
energy without entropy = 384.57794497 energy(sigma->0) = 384.59318708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------