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 02:08:58
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 0.232 0.080 0.053- 2 0.34 23 2.35 9 2.51
2 0.220 0.089 0.029- 1 0.34 9 2.39 23 2.61
3 0.496 0.963 0.956- 27 0.95 25 1.83
4 0.165 0.887 0.086- 34 1.27 32 1.73 29 1.98
5 0.965 0.689 0.477- 13 1.07
6 0.637 0.334 0.168- 8 2.19 14 2.30
7 0.723 0.607 0.930- 35 1.09 20 2.27 24 2.33
8 0.632 0.253 0.029- 30 1.13 6 2.19
9 0.017 0.025 0.909- 2 2.39 1 2.51 25 2.52
10 0.973 0.967 0.627-
11 0.853 0.739 0.920- 20 2.40 17 2.47 24 2.63
12 0.500 0.400 0.918- 14 2.33
13 0.093 0.710 0.475- 5 1.07
14 0.487 0.432 0.124- 6 2.30 12 2.33
15 0.274 0.437 0.387- 16 2.54
16 0.485 0.338 0.403- 31 2.44 15 2.54
17 0.050 0.779 0.755- 11 2.47
18 0.091 0.481 0.915- 19 1.45
19 0.044 0.550 0.947- 18 1.45 24 1.52
20 0.666 0.689 0.073- 33 2.10 7 2.27 11 2.40
21 0.764 0.521 0.481-
22 0.671 0.608 0.679-
23 0.440 0.088 0.212- 1 2.35 2 2.61
24 0.017 0.625 0.973- 19 1.52 7 2.33 11 2.63
25 0.696 0.998 0.890- 27 1.24 3 1.83 9 2.52 26 2.63
26 0.587 0.124 0.896- 30 2.57 25 2.63
27 0.596 0.950 0.911- 3 0.95 25 1.24
28 0.243 0.352 0.744-
29 0.366 0.927 0.174- 34 1.34 4 1.98 32 2.10
30 0.618 0.253 0.926- 8 1.13 26 2.57
31 0.587 0.398 0.585- 16 2.44
32 0.334 0.829 0.099- 4 1.73 29 2.10
33 0.444 0.631 0.032- 20 2.10
34 0.196 0.938 0.153- 4 1.27 29 1.34
35 0.816 0.602 0.854- 7 1.09
-----------------------------------------------------------------------------
| |
| 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)
0.232420320 0.079571860 0.053213430
0.219508440 0.089256380 0.028746300
0.495901960 0.963062220 0.955613670
0.164801970 0.886654740 0.086076910
0.964909810 0.688843020 0.477102820
0.636795440 0.333741270 0.167782170
0.722670290 0.607112710 0.929736460
0.632421700 0.252665080 0.029120430
0.016610130 0.025132620 0.908977110
0.972950250 0.966852770 0.626895680
0.852653760 0.739075310 0.920131640
0.500142400 0.399739740 0.917961010
0.093163910 0.709917210 0.475433040
0.487403660 0.432306660 0.124102040
0.274476790 0.437323950 0.386750020
0.484917370 0.337817420 0.402727470
0.050244610 0.778796120 0.755276050
0.091218590 0.480714620 0.914807400
0.043669730 0.550090100 0.946508880
0.666338000 0.688691320 0.073145090
0.763872630 0.521127390 0.481076520
0.671185230 0.607759890 0.678753940
0.439671500 0.088490840 0.212152810
0.016833800 0.625119750 0.972693970
0.696301030 0.997636310 0.889589000
0.587407670 0.124407710 0.896048710
0.596163700 0.949772780 0.910673720
0.242792960 0.351950680 0.744156900
0.365811390 0.926698900 0.174150290
0.618427910 0.253365680 0.925668080
0.587340290 0.398307900 0.585184080
0.333802990 0.828816100 0.099492310
0.444101650 0.630643150 0.031696900
0.196415690 0.938202730 0.153404630
0.816033620 0.602073000 0.853900310
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)
0.23242032 0.07957186 0.05321343
0.21950844 0.08925638 0.02874630
0.49590196 0.96306222 0.95561367
0.16480197 0.88665474 0.08607691
0.96490981 0.68884302 0.47710282
0.63679544 0.33374127 0.16778217
0.72267029 0.60711271 0.92973646
0.63242170 0.25266508 0.02912043
0.01661013 0.02513262 0.90897711
0.97295025 0.96685277 0.62689568
0.85265376 0.73907531 0.92013164
0.50014240 0.39973974 0.91796101
0.09316391 0.70991721 0.47543304
0.48740366 0.43230666 0.12410204
0.27447679 0.43732395 0.38675002
0.48491737 0.33781742 0.40272747
0.05024461 0.77879612 0.75527605
0.09121859 0.48071462 0.91480740
0.04366973 0.55009010 0.94650888
0.66633800 0.68869132 0.07314509
0.76387263 0.52112739 0.48107652
0.67118523 0.60775989 0.67875394
0.43967150 0.08849084 0.21215281
0.01683380 0.62511975 0.97269397
0.69630103 0.99763631 0.88958900
0.58740767 0.12440771 0.89604871
0.59616370 0.94977278 0.91067372
0.24279296 0.35195068 0.74415690
0.36581139 0.92669890 0.17415029
0.61842791 0.25336568 0.92566808
0.58734029 0.39830790 0.58518408
0.33380299 0.82881610 0.09949231
0.44410165 0.63064315 0.03169690
0.19641569 0.93820273 0.15340463
0.81603362 0.60207300 0.85390031
position of ions in cartesian coordinates (Angst):
1.78106015 1.56462944 0.57668778
1.68211513 1.75505713 0.31153113
3.80014631 18.93678874 10.35623380
1.26289398 17.43438082 0.93283785
7.39420037 13.54478919 5.17048731
4.87982714 6.56238797 1.81829900
5.53789470 11.93771793 10.07579575
4.84631073 4.96817873 0.31558567
0.12728509 0.49418522 9.85082128
7.45581506 19.01132270 6.79383148
6.53397103 14.53251173 9.97170582
3.83264123 7.86012248 9.94818214
0.71392436 13.95917309 5.15239147
3.73502299 8.50048909 1.34492607
2.10334309 8.59914456 4.19131052
3.71597030 6.64253771 4.36446230
0.38502947 15.31354599 8.18512293
0.69901718 9.45233964 9.91400564
0.33464551 10.81647665 10.25756282
5.10621473 13.54180629 0.79269236
5.85363235 10.24697998 5.21355133
5.14335954 11.95044349 7.35583292
3.36924667 1.74000424 2.29915516
0.12899909 12.29179216 10.54133745
5.33582442 19.61662253 9.64070729
4.50136372 2.44624124 9.71071284
4.56846205 18.67547715 9.86920788
1.86054673 6.92044142 8.06462181
2.80324926 18.22177314 1.88731197
4.73907492 4.98195470 10.03170566
4.50084738 7.83196807 6.34179202
2.55796569 16.29709386 1.07822403
3.40319535 12.40039932 0.34350755
1.50515307 18.44797410 1.66248586
6.25334723 11.83862161 9.25393967
--------------------------------------------------------------------------------------------------------
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 186671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. 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 1357
Maximum index for augmentation-charges 1054 (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) : 0.1305614E+04 (-0.3851326E+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 = -212.83180803
-Hartree energ DENC = -2336.41224247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.97447917
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00383824
eigenvalues EBANDS = -196.42763865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1305.61406022 eV
energy without entropy = 1305.61022198 energy(sigma->0) = 1305.61278081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6731321E+03 (-0.6488050E+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 = -212.83180803
-Hartree energ DENC = -2336.41224247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.97447917
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01955215
eigenvalues EBANDS = -869.53633582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 632.48197266 eV
energy without entropy = 632.50152481 energy(sigma->0) = 632.48849004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1453011E+03 (-0.1386528E+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 = -212.83180803
-Hartree energ DENC = -2336.41224247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.97447917
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01310209
eigenvalues EBANDS = -1014.84392418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.18083436 eV
energy without entropy = 487.19393645 energy(sigma->0) = 487.18520173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1667009E+02 (-0.1644280E+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 = -212.83180803
-Hartree energ DENC = -2336.41224247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.97447917
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02106702
eigenvalues EBANDS = -1031.50604813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.51074548 eV
energy without entropy = 470.53181250 energy(sigma->0) = 470.51776782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.6988061E+00 (-0.6936580E+00)
number of electron 135.9999976 magnetization 0.0959465
augmentation part -8.7042855 magnetization 0.0641144
Broyden mixing:
rms(total) = 0.11432E+03 rms(broyden)= 0.11432E+03
rms(prec ) = 0.11438E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -212.83180803
-Hartree energ DENC = -2336.41224247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.97447917
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01959404
eigenvalues EBANDS = -1032.20632721
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.81193938 eV
energy without entropy = 469.83153342 energy(sigma->0) = 469.81847073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.1533427E+02 (-0.1095817E+03)
number of electron 135.9999972 magnetization 0.0831138
augmentation part -8.1361314 magnetization 0.0945066
Broyden mixing:
rms(total) = 0.34770E+02 rms(broyden)= 0.34769E+02
rms(prec ) = 0.35064E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7692
0.7692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -212.83180803
-Hartree energ DENC = -2590.72519415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.12566314
PAW double counting = 1435266.08973309 -1434711.22920188
entropy T*S EENTRO = 0.03336961
eigenvalues EBANDS = -767.15281217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.14621103 eV
energy without entropy = 485.11284142 energy(sigma->0) = 485.13508783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2795210E+02 (-0.4969340E+02)
number of electron 135.9999980 magnetization 0.0744886
augmentation part -8.0473762 magnetization 0.1991034
Broyden mixing:
rms(total) = 0.20300E+02 rms(broyden)= 0.20300E+02
rms(prec ) = 0.20873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4875
0.7983 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -212.83180803
-Hartree energ DENC = -2542.53008154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.39038861
PAW double counting = 840759.57507418 -840205.58165973
entropy T*S EENTRO = -0.01247230
eigenvalues EBANDS = -786.21813925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.09831241 eV
energy without entropy = 513.11078472 energy(sigma->0) = 513.10246985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.3133662E+02 (-0.1684221E+02)
number of electron 135.9999976 magnetization 0.0741466
augmentation part -7.8946402 magnetization 0.1047745
Broyden mixing:
rms(total) = 0.31500E+02 rms(broyden)= 0.31500E+02
rms(prec ) = 0.31562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4295
0.7866 0.3208 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -212.83180803
-Hartree energ DENC = -2535.95806388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.01638567
PAW double counting = 889922.68585060 -889368.95027990
entropy T*S EENTRO = -0.04378065
eigenvalues EBANDS = -761.53838511
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 544.43493505 eV
energy without entropy = 544.47871570 energy(sigma->0) = 544.44952860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2919366E+00 (-0.3654979E+01)
number of electron 135.9999972 magnetization 0.0742315
augmentation part -7.8614366 magnetization 0.0377525
Broyden mixing:
rms(total) = 0.31851E+02 rms(broyden)= 0.31851E+02
rms(prec ) = 0.31876E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
0.7860 0.3054 0.2209 0.2209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -212.83180803
-Hartree energ DENC = -2527.47610869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.40925808
PAW double counting = 848902.98556492 -848349.09638098
entropy T*S EENTRO = -0.00386619
eigenvalues EBANDS = -769.52905897
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 544.72687167 eV
energy without entropy = 544.73073786 energy(sigma->0) = 544.72816040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3423007E+00 (-0.3781009E+00)
number of electron 135.9999972 magnetization 0.0344256
augmentation part -7.8403429 magnetization 0.0226398
Broyden mixing:
rms(total) = 0.30882E+02 rms(broyden)= 0.30882E+02
rms(prec ) = 0.30907E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4256
0.7368 0.4485 0.4485 0.3481 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -212.83180803
-Hartree energ DENC = -2527.42594845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.40384528
PAW double counting = 847376.56220701 -846822.67405674
entropy T*S EENTRO = -0.00385511
eigenvalues EBANDS = -769.92591016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 544.38457094 eV
energy without entropy = 544.38842605 energy(sigma->0) = 544.38585597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1573679E+01 (-0.1636701E+01)
number of electron 135.9999988 magnetization 0.0148729
augmentation part -8.2206492 magnetization -0.0329654
Broyden mixing:
rms(total) = 0.30759E+02 rms(broyden)= 0.30759E+02
rms(prec ) = 0.30786E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4817
0.6958 0.6958 0.7387 0.1647 0.3292 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -212.83180803
-Hartree energ DENC = -2542.21981978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.20020409
PAW double counting = 828422.82038000 -827869.34037023
entropy T*S EENTRO = -0.02648100
eigenvalues EBANDS = -754.33123429
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 545.95825028 eV
energy without entropy = 545.98473128 energy(sigma->0) = 545.96707728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------