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 2023.05.13 22:59:41
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.329 0.328 0.281- 18 1.95 10 2.04 19 2.19 3 2.89 3 3.10 2 3.38
2 0.935 0.862 0.376- 17 2.37 10 2.56 1 3.38
3 0.134 0.856 0.195- 18 2.04 1 2.89 1 3.10
4 0.918 0.937 0.722- 8 1.16 6 1.67 9 2.17 16 2.19
5 0.538 0.003 0.992- 15 1.84 13 2.03 7 2.47
6 0.026 0.054 0.803- 8 1.22 4 1.67 14 1.94 16 2.39 9 2.56
7 0.345 0.483 0.975- 22 1.15 5 2.47
8 0.802 0.980 0.777- 4 1.16 6 1.22
9 0.836 0.490 0.737- 16 0.56 4 2.17 6 2.56
10 0.726 0.418 0.317- 1 2.04 2 2.56
11 0.394 0.541 0.649-
12 0.430 0.528 0.779- 14 1.13
13 0.757 0.298 0.049- 5 2.03
14 0.247 0.376 0.771- 12 1.13 6 1.94
15 0.648 0.307 0.936- 5 1.84
16 0.816 0.388 0.722- 9 0.56 4 2.19 6 2.39
17 0.404 0.925 0.418- 2 2.37
18 0.435 0.722 0.266- 1 1.95 3 2.04
19 0.630 0.079 0.217- 1 2.19
20 0.885 0.451 0.547-
21 0.405 0.123 0.504-
22 0.307 0.492 0.914- 7 1.15
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.328711550 0.328408800 0.280925710
0.934714470 0.862184660 0.375978340
0.133618800 0.855690200 0.194693470
0.917714710 0.937247750 0.721804700
0.537944480 0.003296340 0.991776270
0.026476200 0.054036490 0.802951370
0.345447540 0.482557220 0.975449080
0.802165790 0.979904070 0.776581030
0.835735150 0.489532740 0.736857810
0.725860210 0.418013760 0.317113960
0.394221730 0.541063250 0.649300650
0.429690840 0.527831420 0.779340620
0.757378810 0.297572870 0.049090090
0.247335810 0.376001040 0.770910810
0.647994640 0.307204410 0.936105240
0.815573690 0.387917750 0.722079920
0.403867700 0.924889620 0.418076190
0.435006200 0.721834870 0.265973410
0.629947300 0.078769250 0.217140360
0.885414010 0.451104090 0.546567260
0.405435010 0.123047060 0.504215790
0.306662510 0.492264160 0.913781050
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.32871155 0.32840880 0.28092571
0.93471447 0.86218466 0.37597834
0.13361880 0.85569020 0.19469347
0.91771471 0.93724775 0.72180470
0.53794448 0.00329634 0.99177627
0.02647620 0.05403649 0.80295137
0.34544754 0.48255722 0.97544908
0.80216579 0.97990407 0.77658103
0.83573515 0.48953274 0.73685781
0.72586021 0.41801376 0.31711396
0.39422173 0.54106325 0.64930065
0.42969084 0.52783142 0.77934062
0.75737881 0.29757287 0.04909009
0.24733581 0.37600104 0.77091081
0.64799464 0.30720441 0.93610524
0.81557369 0.38791775 0.72207992
0.40386770 0.92488962 0.41807619
0.43500620 0.72183487 0.26597341
0.62994730 0.07876925 0.21714036
0.88541401 0.45110409 0.54656726
0.40543501 0.12304706 0.50421579
0.30666251 0.49226416 0.91378105
position of ions in cartesian coordinates (Angst):
1.55719536 1.55576116 5.16138065
4.42799482 4.08440152 6.90775981
0.63298833 4.05363551 3.57705640
4.34746236 4.43999565 13.26154452
2.54838825 0.01561565 18.22166738
0.12542491 0.25598544 14.75243281
1.63647827 2.28600384 17.92169184
3.80007593 4.64207015 14.26793688
3.95910305 2.31904876 13.53811170
3.43859580 1.98024404 5.82625868
1.86753477 2.56316270 11.92944501
2.03556153 2.50047995 14.31863817
3.58790792 1.40968303 0.90192044
1.17169651 1.78121845 14.16375929
3.06972557 1.45531024 17.19883691
3.86359277 1.83767112 13.26660107
1.91323034 4.38145185 7.68121350
2.06074182 3.41952667 4.88666563
2.98423045 0.37315120 3.98946772
4.19444523 2.13700187 10.04194909
1.92065511 0.58290715 9.26383570
1.45274311 2.33198824 16.78867992
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3216. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 929 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.2505556E+04 (-0.7012664E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10327.13309806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.39040692
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01544157
eigenvalues EBANDS = 143.06972581
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2505.55649670 eV
energy without entropy = 2505.57193828 energy(sigma->0) = 2505.56164390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.1974459E+04 (-0.1903874E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10327.13309806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.39040692
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00278839
eigenvalues EBANDS = -1831.40190216
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 531.09752192 eV
energy without entropy = 531.10031031 energy(sigma->0) = 531.09845138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.4280621E+03 (-0.4096466E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10327.13309806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.39040692
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00534257
eigenvalues EBANDS = -2259.47212207
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.03543296 eV
energy without entropy = 103.03009040 energy(sigma->0) = 103.03365211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.3970649E+02 (-0.3807570E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10327.13309806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.39040692
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01667632
eigenvalues EBANDS = -2299.15659077
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 63.32894537 eV
energy without entropy = 63.34562169 energy(sigma->0) = 63.33450415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.1966044E+01 (-0.1946670E+01)
number of electron 170.0000127 magnetization
augmentation part 55.7408762 magnetization
Broyden mixing:
rms(total) = 0.54268E+01 rms(broyden)= 0.54203E+01
rms(prec ) = 0.59880E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10327.13309806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.39040692
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01525582
eigenvalues EBANDS = -2301.12405572
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.36290093 eV
energy without entropy = 61.37815674 energy(sigma->0) = 61.36798620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.6020474E+01 (-0.2821117E+02)
number of electron 170.0000105 magnetization
augmentation part 51.1388377 magnetization
Broyden mixing:
rms(total) = 0.57089E+01 rms(broyden)= 0.57020E+01
rms(prec ) = 0.79202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4880
0.4880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10470.43212728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.26239806
PAW double counting = 19422.91134892 -19689.29969005
entropy T*S EENTRO = -0.01783721
eigenvalues EBANDS = -2161.91196932
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.34242652 eV
energy without entropy = 55.36026373 energy(sigma->0) = 55.34837226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1542
total energy-change (2. order) : 0.2809663E+02 (-0.1774565E+02)
number of electron 170.0000017 magnetization
augmentation part 51.9772815 magnetization
Broyden mixing:
rms(total) = 0.41558E+01 rms(broyden)= 0.41493E+01
rms(prec ) = 0.58392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4825
0.6698 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10527.71930868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.74704328
PAW double counting = 21100.92599121 -21381.18907175
entropy T*S EENTRO = -0.00274262
eigenvalues EBANDS = -2059.15315640
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.43905846 eV
energy without entropy = 83.44180108 energy(sigma->0) = 83.43997266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.1820028E+02 (-0.1401532E+02)
number of electron 170.0000138 magnetization
augmentation part 53.2200399 magnetization
Broyden mixing:
rms(total) = 0.24197E+01 rms(broyden)= 0.24144E+01
rms(prec ) = 0.28720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6306
1.2726 0.3690 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10473.73026555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.80154604
PAW double counting = 22756.25164593 -23047.25723845
entropy T*S EENTRO = -0.01636082
eigenvalues EBANDS = -2082.24029456
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.63933601 eV
energy without entropy = 101.65569683 energy(sigma->0) = 101.64478962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4677161E+01 (-0.4094811E+01)
number of electron 170.0000187 magnetization
augmentation part 52.6717963 magnetization
Broyden mixing:
rms(total) = 0.35026E+01 rms(broyden)= 0.34992E+01
rms(prec ) = 0.44683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
1.4925 0.4366 0.2380 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10443.06378805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.63164427
PAW double counting = 25533.35612260 -25835.89953832
entropy T*S EENTRO = 0.03669770
eigenvalues EBANDS = -2106.92926619
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.96217541 eV
energy without entropy = 96.92547772 energy(sigma->0) = 96.94994285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.6263856E+01 (-0.6674454E+01)
number of electron 170.0000133 magnetization
augmentation part 52.5588469 magnetization
Broyden mixing:
rms(total) = 0.27416E+01 rms(broyden)= 0.27368E+01
rms(prec ) = 0.39879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5304
1.5547 0.4626 0.2608 0.2608 0.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10451.23754230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.74300550
PAW double counting = 26659.97473137 -26967.92735298
entropy T*S EENTRO = 0.00505475
eigenvalues EBANDS = -2087.16216840
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.22603136 eV
energy without entropy = 103.22097661 energy(sigma->0) = 103.22434644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) : 0.6989263E+01 (-0.3332285E+01)
number of electron 170.0000076 magnetization
augmentation part 52.6860503 magnetization
Broyden mixing:
rms(total) = 0.18321E+01 rms(broyden)= 0.18285E+01
rms(prec ) = 0.23739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
1.6787 0.4035 0.3519 0.3519 0.1494 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10453.00803394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.81436142
PAW double counting = 27148.03674155 -27458.36466785
entropy T*S EENTRO = 0.03691604
eigenvalues EBANDS = -2076.13032656
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 110.21529406 eV
energy without entropy = 110.17837803 energy(sigma->0) = 110.20298872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.1933191E+01 (-0.1425797E+01)
number of electron 170.0000119 magnetization
augmentation part 52.5841249 magnetization
Broyden mixing:
rms(total) = 0.13030E+01 rms(broyden)= 0.12935E+01
rms(prec ) = 0.16569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5527
1.8982 0.5671 0.5671 0.2676 0.2676 0.1505 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10444.77997891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.84857417
PAW double counting = 27873.59254546 -28187.22908406
entropy T*S EENTRO = -0.00655860
eigenvalues EBANDS = -2079.10731656
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 112.14848490 eV
energy without entropy = 112.15504350 energy(sigma->0) = 112.15067110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.2871028E+00 (-0.6131580E+00)
number of electron 170.0000095 magnetization
augmentation part 52.3165775 magnetization
Broyden mixing:
rms(total) = 0.15448E+01 rms(broyden)= 0.15405E+01
rms(prec ) = 0.20072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5473
2.0300 0.7614 0.3888 0.3888 0.2586 0.2085 0.2085 0.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10436.87501021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.83072561
PAW double counting = 28737.13294177 -29054.18458215
entropy T*S EENTRO = -0.03848216
eigenvalues EBANDS = -2083.26030857
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 112.43558770 eV
energy without entropy = 112.47406985 energy(sigma->0) = 112.44841508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) : 0.7347645E+00 (-0.7795067E+00)
number of electron 170.0000133 magnetization
augmentation part 52.3595471 magnetization
Broyden mixing:
rms(total) = 0.82961E+00 rms(broyden)= 0.82388E+00
rms(prec ) = 0.10370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5582
2.1523 0.9342 0.4395 0.4395 0.2773 0.2773 0.1866 0.1866 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10445.05947460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.93327686
PAW double counting = 29022.69002539 -29340.91220013
entropy T*S EENTRO = -0.07269302
eigenvalues EBANDS = -2073.23888570
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 113.17035222 eV
energy without entropy = 113.24304523 energy(sigma->0) = 113.19458322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3884915E+00 (-0.1548413E+00)
number of electron 170.0000100 magnetization
augmentation part 52.4066781 magnetization
Broyden mixing:
rms(total) = 0.51678E+00 rms(broyden)= 0.51228E+00
rms(prec ) = 0.62049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5933
2.2829 1.1650 0.6730 0.4089 0.4089 0.2534 0.2104 0.2104 0.1896 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10439.34086390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.76745022
PAW double counting = 29352.17827333 -29671.93419098
entropy T*S EENTRO = -0.04772176
eigenvalues EBANDS = -2076.89440661
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 113.55884371 eV
energy without entropy = 113.60656546 energy(sigma->0) = 113.57475096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3995606E-01 (-0.7143810E-01)
number of electron 170.0000114 magnetization
augmentation part 52.4081872 magnetization
Broyden mixing:
rms(total) = 0.38370E+00 rms(broyden)= 0.37925E+00
rms(prec ) = 0.45950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
2.4423 1.2508 0.6103 0.5578 0.3853 0.3853 0.2124 0.2124 0.2027 0.2027
0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10429.57560757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.38670185
PAW double counting = 29647.11189821 -29968.24886233
entropy T*S EENTRO = -0.08287610
eigenvalues EBANDS = -2084.82275769
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 113.59879976 eV
energy without entropy = 113.68167586 energy(sigma->0) = 113.62642513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.6224708E-01 (-0.2971331E-01)
number of electron 170.0000097 magnetization
augmentation part 52.4110524 magnetization
Broyden mixing:
rms(total) = 0.28205E+00 rms(broyden)= 0.28005E+00
rms(prec ) = 0.34952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6216
2.4957 1.1431 1.1431 0.5139 0.4324 0.4324 0.3302 0.2457 0.2070 0.2070
0.1305 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10428.22832603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.28203520
PAW double counting = 29753.07181667 -30074.70622966
entropy T*S EENTRO = -0.06672457
eigenvalues EBANDS = -2085.52182818
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 113.66104684 eV
energy without entropy = 113.72777141 energy(sigma->0) = 113.68328836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.1768840E-01 (-0.2400117E-01)
number of electron 170.0000116 magnetization
augmentation part 52.3656862 magnetization
Broyden mixing:
rms(total) = 0.36191E+00 rms(broyden)= 0.36022E+00
rms(prec ) = 0.44641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6132
2.5138 1.2065 1.2065 0.5518 0.4814 0.4814 0.2884 0.2884 0.2044 0.2044
0.2425 0.1305 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5574.01019368
-Hartree energ DENC = -10427.83483710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.29229286
PAW double counting = 29773.96661819 -30095.72187644
entropy T*S EENTRO = -0.11773164
eigenvalues EBANDS = -2085.77141084
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 113.64335843 eV
energy without entropy = 113.76109008 energy(sigma->0) = 113.68260231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------