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 2024.09.01 12:22:45
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 0.887 0.843 0.190-
2 0.872 0.961 0.910-
3 0.092 0.417 0.856- 33 1.62
4 0.474 0.614 0.213- 22 1.54 20 1.63 21 2.00 8 2.16 24 2.56
5 0.783 0.638 0.395- 12 2.40
6 0.742 0.174 0.107- 7 2.08 25 2.52
7 0.663 0.273 0.143- 6 2.08 9 2.66
8 0.607 0.522 0.265- 20 1.50 21 2.05 4 2.16 24 2.52
9 0.411 0.298 0.980- 29 1.61 17 2.48 7 2.66
10 0.935 0.493 0.173-
11 0.068 0.337 0.213- 23 1.69
12 0.572 0.686 0.534- 5 2.40
13 0.934 0.168 0.515- 16 2.07
14 0.788 0.592 0.640-
15 0.141 0.302 0.591- 26 1.78 16 2.53
16 0.201 0.182 0.518- 26 1.64 13 2.07 15 2.53
17 0.443 0.185 0.881- 29 0.92 25 1.63 9 2.48 32 2.61
18 0.497 0.943 0.066-
19 0.743 0.429 0.796- 31 2.66
20 0.417 0.536 0.243- 21 0.75 24 1.30 8 1.50 4 1.63 30 2.25 22 2.63
21 0.361 0.523 0.192- 24 0.59 20 0.75 4 2.00 30 2.03 8 2.05
22 0.378 0.665 0.296- 4 1.54 20 2.63
23 0.077 0.286 0.087- 11 1.69
24 0.310 0.503 0.172- 21 0.59 20 1.30 30 1.77 8 2.52 4 2.56
25 0.441 0.154 0.020- 17 1.63 29 1.73 6 2.52
26 0.297 0.256 0.501- 16 1.64 15 1.78
27 0.571 0.378 0.342- 30 2.18
28 0.085 0.736 0.484-
29 0.404 0.223 0.923- 17 0.92 9 1.61 25 1.73
30 0.350 0.424 0.247- 24 1.77 21 2.03 27 2.18 20 2.25
31 0.633 0.337 0.633- 19 2.66
32 0.577 0.166 0.662- 17 2.61
33 0.153 0.408 0.998- 3 1.62
34 0.204 0.957 0.969-
35 0.979 0.791 0.795-
-----------------------------------------------------------------------------
| |
| 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)
0.886533130 0.842790130 0.189644750
0.871997080 0.960990150 0.909607240
0.091900160 0.417420560 0.855699480
0.473823250 0.613824640 0.212535310
0.782960180 0.637765620 0.395391270
0.741604630 0.173734610 0.107245210
0.663133860 0.273265400 0.143368650
0.607361380 0.521794230 0.265250130
0.411249540 0.298324460 0.980476370
0.934953920 0.492621580 0.173347770
0.067923960 0.337198560 0.213163490
0.572005880 0.686019350 0.534222960
0.933759020 0.167597360 0.514572240
0.788246210 0.591679060 0.639516740
0.140859560 0.302047330 0.590603750
0.201027670 0.182248990 0.517643620
0.443158320 0.185391670 0.880518130
0.497386870 0.942813350 0.065716210
0.742840760 0.428842600 0.795676190
0.417006150 0.535707590 0.242752940
0.360814800 0.522670910 0.191659370
0.377584010 0.665053910 0.296401630
0.076727580 0.286380030 0.087221770
0.309883500 0.502748190 0.171957210
0.441295450 0.154330380 0.020265710
0.297107550 0.256078820 0.501493450
0.571438930 0.377767450 0.341603660
0.084794570 0.736185300 0.484067200
0.404497420 0.222735910 0.923369910
0.349987040 0.424193570 0.247370160
0.633483220 0.337120330 0.632987090
0.576998750 0.165812850 0.662248050
0.152973910 0.408373150 0.997744340
0.204380710 0.956682410 0.969101520
0.979006940 0.791079360 0.794623820
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)
0.88653313 0.84279013 0.18964475
0.87199708 0.96099015 0.90960724
0.09190016 0.41742056 0.85569948
0.47382325 0.61382464 0.21253531
0.78296018 0.63776562 0.39539127
0.74160463 0.17373461 0.10724521
0.66313386 0.27326540 0.14336865
0.60736138 0.52179423 0.26525013
0.41124954 0.29832446 0.98047637
0.93495392 0.49262158 0.17334777
0.06792396 0.33719856 0.21316349
0.57200588 0.68601935 0.53422296
0.93375902 0.16759736 0.51457224
0.78824621 0.59167906 0.63951674
0.14085956 0.30204733 0.59060375
0.20102767 0.18224899 0.51764362
0.44315832 0.18539167 0.88051813
0.49738687 0.94281335 0.06571621
0.74284076 0.42884260 0.79567619
0.41700615 0.53570759 0.24275294
0.36081480 0.52267091 0.19165937
0.37758401 0.66505391 0.29640163
0.07672758 0.28638003 0.08722177
0.30988350 0.50274819 0.17195721
0.44129545 0.15433038 0.02026571
0.29710755 0.25607882 0.50149345
0.57143893 0.37776745 0.34160366
0.08479457 0.73618530 0.48406720
0.40449742 0.22273591 0.92336991
0.34998704 0.42419357 0.24737016
0.63348322 0.33712033 0.63298709
0.57699875 0.16581285 0.66224805
0.15297391 0.40837315 0.99774434
0.20438071 0.95668241 0.96910152
0.97900694 0.79107936 0.79462382
position of ions in cartesian coordinates (Angst):
6.79359203 16.57186661 2.05522946
6.68220082 18.89604542 9.85765016
0.70424012 8.20778221 9.27343775
3.63095495 12.06969528 2.30330041
5.99990216 12.54044916 4.28495799
5.68299044 3.41616101 1.16224422
5.08166108 5.37324489 1.55372334
4.65427099 10.26009212 2.87458462
3.15144635 5.86598369 10.62567735
7.16464538 9.68646739 1.87861485
0.52050810 6.63036901 2.31010816
4.38333826 13.48926708 5.78951312
7.15548875 3.29548365 5.57655315
6.04040953 11.63424452 6.93060919
1.07942089 5.93918685 6.40052640
1.54049514 3.58358012 5.60983850
3.39596652 3.64537495 9.54240391
3.81152532 18.53863318 0.71218365
5.69246303 8.43237493 8.62294975
3.19555983 10.53367191 2.63077673
2.76495989 10.27733037 2.07706242
2.89346403 13.07702154 3.21218153
0.58797112 5.63111917 0.94524500
2.37466825 9.88558793 1.86354499
3.38169116 3.03461369 0.21962477
2.27676487 5.03530345 5.43481491
4.37899366 7.42807915 3.70204768
0.64978927 14.47568517 5.24596210
3.09970418 4.37967847 10.00679979
2.68198569 8.34096059 2.68081474
4.85444526 6.62883076 6.85984567
4.42159912 3.26039465 7.17695430
1.17225437 8.02988209 10.81281483
1.56618982 18.81134190 10.50240514
7.50222808 15.55507256 8.61154494
--------------------------------------------------------------------------------------------------------
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 186668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. 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 1048 (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) : 0.1125243E+04 (-0.3904452E+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 = 1826.71762314
-Hartree energ DENC = -4523.46346433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.75050034
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02263454
eigenvalues EBANDS = -233.49424757
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1125.24316665 eV
energy without entropy = 1125.26580119 energy(sigma->0) = 1125.25071150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7148016E+03 (-0.6844804E+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 = 1826.71762314
-Hartree energ DENC = -4523.46346433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.75050034
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01421041
eigenvalues EBANDS = -948.30429732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.44154103 eV
energy without entropy = 410.45575144 energy(sigma->0) = 410.44627783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.1760776E+03 (-0.1721263E+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 = 1826.71762314
-Hartree energ DENC = -4523.46346433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.75050034
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01073999
eigenvalues EBANDS = -1124.40686525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.36392350 eV
energy without entropy = 234.35318351 energy(sigma->0) = 234.36034350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1735895E+02 (-0.1687924E+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 = 1826.71762314
-Hartree energ DENC = -4523.46346433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.75050034
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01133075
eigenvalues EBANDS = -1141.74374752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 217.00497049 eV
energy without entropy = 217.01630124 energy(sigma->0) = 217.00874740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1229368E+01 (-0.1191950E+01)
number of electron 135.9999979 magnetization 0.1191657
augmentation part -8.8378719 magnetization -0.0679316
Broyden mixing:
rms(total) = 0.15414E+03 rms(broyden)= 0.15414E+03
rms(prec ) = 0.15420E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4523.46346433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.75050034
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01857081
eigenvalues EBANDS = -1142.96587501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 215.77560295 eV
energy without entropy = 215.79417376 energy(sigma->0) = 215.78179322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.7123141E+02 (-0.1086879E+03)
number of electron 135.9999989 magnetization 0.1532527
augmentation part -7.4102990 magnetization -0.2340149
Broyden mixing:
rms(total) = 0.27359E+02 rms(broyden)= 0.27359E+02
rms(prec ) = 0.27667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4952.42570749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.27096603
PAW double counting = 2605626.39191840 -2605072.00140403
entropy T*S EENTRO = -0.04700038
eigenvalues EBANDS = -646.44523937
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 287.00701193 eV
energy without entropy = 287.05401231 energy(sigma->0) = 287.02267873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.6935487E+01 (-0.3218426E+02)
number of electron 135.9999983 magnetization 0.1593505
augmentation part -8.1508446 magnetization -0.0395622
Broyden mixing:
rms(total) = 0.21315E+02 rms(broyden)= 0.21315E+02
rms(prec ) = 0.21692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
1.0290 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4655.33408937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.58115397
PAW double counting = 1894009.63693325 -1893454.85717234
entropy T*S EENTRO = -0.02090054
eigenvalues EBANDS = -935.70652860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.94249926 eV
energy without entropy = 293.96339981 energy(sigma->0) = 293.94946611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3261847E+02 (-0.2352597E+02)
number of electron 135.9999982 magnetization 0.1555662
augmentation part -7.8571375 magnetization -0.2584286
Broyden mixing:
rms(total) = 0.24914E+02 rms(broyden)= 0.24914E+02
rms(prec ) = 0.24982E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5363
0.9805 0.5019 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4786.99248287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.11941857
PAW double counting = 2111511.53345472 -2110958.06873339
entropy T*S EENTRO = 0.00178085
eigenvalues EBANDS = -771.59904375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.56096781 eV
energy without entropy = 326.55918696 energy(sigma->0) = 326.56037419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7476421E+01 (-0.5131507E+01)
number of electron 135.9999981 magnetization 0.1619157
augmentation part -8.0582171 magnetization 0.0260844
Broyden mixing:
rms(total) = 0.24564E+02 rms(broyden)= 0.24564E+02
rms(prec ) = 0.24652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4096
0.9779 0.4921 0.0843 0.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4781.31383970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.41087746
PAW double counting = 2069724.98060315 -2069171.32764744
entropy T*S EENTRO = -0.01277789
eigenvalues EBANDS = -784.63632450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.08454700 eV
energy without entropy = 319.09732489 energy(sigma->0) = 319.08880630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2113337E+00 (-0.3913406E+00)
number of electron 135.9999981 magnetization 0.0786977
augmentation part -8.0694566 magnetization -0.1405947
Broyden mixing:
rms(total) = 0.29367E+02 rms(broyden)= 0.29367E+02
rms(prec ) = 0.29436E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4748
0.8214 0.4708 0.4254 0.4254 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4776.19976591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47908706
PAW double counting = 2082648.83882089 -2082095.12332311
entropy T*S EENTRO = -0.01597393
eigenvalues EBANDS = -789.53020098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.29588072 eV
energy without entropy = 319.31185466 energy(sigma->0) = 319.30120537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.4768646E+01 (-0.3826503E+01)
number of electron 135.9999979 magnetization -0.0572768
augmentation part -8.1543333 magnetization -0.0130205
Broyden mixing:
rms(total) = 0.35684E+02 rms(broyden)= 0.35684E+02
rms(prec ) = 0.35716E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5953
0.9350 0.8024 0.6412 0.6412 0.4006 0.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4749.50523998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.93177295
PAW double counting = 1735050.47023751 -1734496.90573460
entropy T*S EENTRO = -0.00638571
eigenvalues EBANDS = -811.86198836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.06452673 eV
energy without entropy = 324.07091245 energy(sigma->0) = 324.06665531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3709707E+01 (-0.4002477E+01)
number of electron 135.9999983 magnetization -0.1305091
augmentation part -8.0850858 magnetization 0.0815905
Broyden mixing:
rms(total) = 0.45695E+02 rms(broyden)= 0.45695E+02
rms(prec ) = 0.45727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5114
0.7991 0.6300 0.6300 0.6058 0.4134 0.1557 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4782.31069251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.63991851
PAW double counting = 1396186.43492444 -1395633.03480916
entropy T*S EENTRO = -0.03982886
eigenvalues EBANDS = -782.86026664
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.35481959 eV
energy without entropy = 320.39464845 energy(sigma->0) = 320.36809588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1017896E+00 (-0.4560165E+00)
number of electron 135.9999983 magnetization 0.1737834
augmentation part -8.1156976 magnetization 0.1069226
Broyden mixing:
rms(total) = 0.51923E+02 rms(broyden)= 0.51923E+02
rms(prec ) = 0.51947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
1.0330 1.0330 0.7745 0.7745 0.7511 0.4312 0.1599 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4776.10138127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.33964409
PAW double counting = 1258861.22747793 -1258307.88002843
entropy T*S EENTRO = 0.01989776
eigenvalues EBANDS = -789.47870275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.25302999 eV
energy without entropy = 320.23313223 energy(sigma->0) = 320.24639741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1676405E+01 (-0.1976557E+01)
number of electron 135.9999982 magnetization 1.0487111
augmentation part -8.1483177 magnetization 1.2283039
Broyden mixing:
rms(total) = 0.36690E+02 rms(broyden)= 0.36690E+02
rms(prec ) = 0.36735E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8184
1.5513 1.5513 1.0651 1.0651 0.8184 0.4925 0.1584 0.3318 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4763.99314832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.09684717
PAW double counting = 1936546.29931632 -1935992.36321128
entropy T*S EENTRO = 0.02192189
eigenvalues EBANDS = -799.74400730
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.92943496 eV
energy without entropy = 321.90751307 energy(sigma->0) = 321.92212767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6184099E+02 (-0.3556594E+02)
number of electron 135.9999982 magnetization 1.7316337
augmentation part -8.2762623 magnetization 1.9502205
Broyden mixing:
rms(total) = 0.39843E+02 rms(broyden)= 0.39843E+02
rms(prec ) = 0.39899E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8370
1.7047 1.7047 1.1521 1.1521 0.6680 0.6680 0.4365 0.4365 0.1585 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1826.71762314
-Hartree energ DENC = -4784.35710979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.99772501
PAW double counting = 5291973.13937097 -5291415.96959264
entropy T*S EENTRO = 0.02478769
eigenvalues EBANDS = -782.87471776
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 383.77042429 eV
energy without entropy = 383.74563659 energy(sigma->0) = 383.76216172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------