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 23:50:38
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 0.534 0.646 0.659- 11 2.24 12 2.50 6 3.29
2 0.695 0.815 0.915- 19 1.96 20 2.04 15 2.51 5 2.81 6 2.98
3 0.620 0.323 0.054- 16 1.74 21 1.92 5 2.07 17 2.07 5 2.69
4 0.167 0.636 0.464- 8 1.65
5 0.623 0.757 0.066- 3 2.07 18 2.31 16 2.40 17 2.41 3 2.69 2 2.81
6 0.721 0.197 0.787- 7 2.04 20 2.10 11 2.37 11 2.50 2 2.98 1 3.29
7 0.997 0.016 0.716- 12 0.89 13 1.59 6 2.04
8 0.280 0.320 0.488- 4 1.65
9 0.761 0.093 0.390- 14 1.72
10 0.291 0.468 0.290-
11 0.605 0.683 0.779- 1 2.24 6 2.37 6 2.50
12 0.125 0.880 0.719- 7 0.89 13 1.03 1 2.50
13 0.033 0.683 0.713- 12 1.03 7 1.59
14 0.399 0.089 0.381- 9 1.72
15 0.234 0.733 0.851- 20 1.57 2 2.51
16 0.265 0.410 0.044- 3 1.74 5 2.40
17 0.970 0.438 0.115- 3 2.07 5 2.41
18 0.181 0.937 0.093- 21 1.15 5 2.31
19 0.954 0.133 0.927- 20 1.57 2 1.96
20 0.010 0.978 0.853- 15 1.57 19 1.57 2 2.04 6 2.10
21 0.360 0.091 0.108- 18 1.15 3 1.92
22 0.298 0.239 0.841-
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)
0.534278730 0.645780370 0.658579220
0.694674860 0.815125600 0.915278140
0.620445960 0.322809590 0.054381440
0.166538260 0.635994230 0.463953240
0.622535100 0.756875850 0.066445170
0.721196070 0.197495570 0.786805250
0.997084730 0.016277070 0.715589900
0.279977740 0.319809170 0.488245570
0.760602810 0.093203260 0.389663080
0.290835060 0.468000400 0.290462580
0.604858760 0.683235460 0.778535400
0.124679990 0.879860920 0.719255810
0.033341790 0.682852230 0.713269760
0.398671490 0.088711120 0.381175170
0.233568270 0.733494050 0.851295670
0.265462720 0.410049200 0.043654840
0.970013510 0.437643490 0.115444610
0.181389350 0.936779270 0.092554090
0.954171910 0.132912300 0.926918440
0.009959040 0.977825460 0.852824700
0.360120660 0.090792490 0.107697940
0.297881110 0.238520000 0.840914530
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)
0.53427873 0.64578037 0.65857922
0.69467486 0.81512560 0.91527814
0.62044596 0.32280959 0.05438144
0.16653826 0.63599423 0.46395324
0.62253510 0.75687585 0.06644517
0.72119607 0.19749557 0.78680525
0.99708473 0.01627707 0.71558990
0.27997774 0.31980917 0.48824557
0.76060281 0.09320326 0.38966308
0.29083506 0.46800040 0.29046258
0.60485876 0.68323546 0.77853540
0.12467999 0.87986092 0.71925581
0.03334179 0.68285223 0.71326976
0.39867149 0.08871112 0.38117517
0.23356827 0.73349405 0.85129567
0.26546272 0.41004920 0.04365484
0.97001351 0.43764349 0.11544461
0.18138935 0.93677927 0.09255409
0.95417191 0.13291230 0.92691844
0.00995904 0.97782546 0.85282470
0.36012066 0.09079249 0.10769794
0.29788111 0.23852000 0.84091453
position of ions in cartesian coordinates (Angst):
2.53102260 3.05923597 12.09991795
3.29086237 3.86147005 16.81618560
2.93922003 1.52923619 0.99913715
0.78893670 3.01287639 8.52410153
2.94911685 3.58552526 1.22078116
3.41650051 0.93558984 14.45578402
4.72345958 0.07710888 13.14736149
1.32633015 1.51502239 8.97041868
3.60318087 0.44152901 7.15918625
1.37776420 2.21704425 5.33659927
2.86537926 3.23667085 14.30384406
0.59064278 4.16813874 13.21471438
0.15794906 3.23485538 13.10473412
1.88861449 0.42024853 7.00323992
1.10647596 3.47475936 15.64065103
1.25756858 1.94251377 0.80205990
4.59521590 2.07323538 2.12103611
0.85929033 4.43777633 1.70047408
4.52016996 0.62964145 17.03005004
0.04717866 4.63222322 15.66874354
1.70598880 0.43010854 1.97870840
1.41114325 1.12993364 15.44992084
--------------------------------------------------------------------------------------------------------
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 53164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3220. 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 931 (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 : 1110
total energy-change (2. order) : 0.2343392E+04 (-0.6927822E+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 = -2405.50089990
-Hartree energ DENC = -13903.78215929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.87504688
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01047329
eigenvalues EBANDS = 396.55501640
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2343.39162807 eV
energy without entropy = 2343.40210136 energy(sigma->0) = 2343.39511917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1967891E+04 (-0.1900089E+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 = -2405.50089990
-Hartree energ DENC = -13903.78215929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.87504688
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00093911
eigenvalues EBANDS = -1571.34762495
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.50039912 eV
energy without entropy = 375.49946002 energy(sigma->0) = 375.50008609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.4185368E+03 (-0.3986248E+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 = -2405.50089990
-Hartree energ DENC = -13903.78215929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.87504688
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00147887
eigenvalues EBANDS = -1989.88197253
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.03636643 eV
energy without entropy = -43.03488756 energy(sigma->0) = -43.03587347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.3864789E+02 (-0.3687740E+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 = -2405.50089990
-Hartree energ DENC = -13903.78215929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.87504688
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01773156
eigenvalues EBANDS = -2028.51360946
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.68425605 eV
energy without entropy = -81.66652449 energy(sigma->0) = -81.67834553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1716263E+01 (-0.1688939E+01)
number of electron 170.0000017 magnetization
augmentation part 54.8462086 magnetization
Broyden mixing:
rms(total) = 0.29462E+01 rms(broyden)= 0.29348E+01
rms(prec ) = 0.37080E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13903.78215929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.87504688
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02808348
eigenvalues EBANDS = -2030.21952097
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.40051948 eV
energy without entropy = -83.37243600 energy(sigma->0) = -83.39115832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4097588E+02 (-0.1964776E+02)
number of electron 170.0000071 magnetization
augmentation part 50.6305768 magnetization
Broyden mixing:
rms(total) = 0.52779E+01 rms(broyden)= 0.52671E+01
rms(prec ) = 0.87324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3173
0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13928.25333019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.81304384
PAW double counting = 16267.19249392 -16510.86518099
entropy T*S EENTRO = -0.05360415
eigenvalues EBANDS = -2063.54942265
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.37640302 eV
energy without entropy = -124.32279887 energy(sigma->0) = -124.35853497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5754522E+02 (-0.1152601E+02)
number of electron 169.9999976 magnetization
augmentation part 52.3487849 magnetization
Broyden mixing:
rms(total) = 0.20229E+01 rms(broyden)= 0.20004E+01
rms(prec ) = 0.28792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4161
0.6197 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -14032.08697148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.11963121
PAW double counting = 16692.79301029 -16942.65890988
entropy T*S EENTRO = -0.00610314
eigenvalues EBANDS = -1893.33143511
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.83118092 eV
energy without entropy = -66.82507778 energy(sigma->0) = -66.82914654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) : 0.5406095E+01 (-0.3079615E+01)
number of electron 170.0000042 magnetization
augmentation part 52.2733936 magnetization
Broyden mixing:
rms(total) = 0.12888E+01 rms(broyden)= 0.12831E+01
rms(prec ) = 0.15058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4417
0.6918 0.4322 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13972.45816309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.78370560
PAW double counting = 17482.92619718 -17737.88668288
entropy T*S EENTRO = -0.04436681
eigenvalues EBANDS = -1941.08537326
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.42508608 eV
energy without entropy = -61.38071927 energy(sigma->0) = -61.41029714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) :-0.5392372E+00 (-0.1185763E+01)
number of electron 170.0000027 magnetization
augmentation part 52.5493240 magnetization
Broyden mixing:
rms(total) = 0.14019E+01 rms(broyden)= 0.13993E+01
rms(prec ) = 0.18236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4746
0.9747 0.4872 0.2575 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13977.13457998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.54740755
PAW double counting = 17886.12328427 -18143.47107194
entropy T*S EENTRO = -0.01932837
eigenvalues EBANDS = -1934.34963202
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.96432330 eV
energy without entropy = -61.94499493 energy(sigma->0) = -61.95788051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1211801E+01 (-0.4260182E+00)
number of electron 170.0000016 magnetization
augmentation part 52.1839860 magnetization
Broyden mixing:
rms(total) = 0.19026E+01 rms(broyden)= 0.18997E+01
rms(prec ) = 0.23259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5006
1.2336 0.6151 0.3254 0.2096 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13962.59607332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.57421729
PAW double counting = 18355.15541617 -18614.83238146
entropy T*S EENTRO = -0.00783057
eigenvalues EBANDS = -1945.38546791
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.75252261 eV
energy without entropy = -60.74469204 energy(sigma->0) = -60.74991242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1332652E+01 (-0.1148065E+01)
number of electron 170.0000029 magnetization
augmentation part 52.2489481 magnetization
Broyden mixing:
rms(total) = 0.15806E+01 rms(broyden)= 0.15730E+01
rms(prec ) = 0.19575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5392
1.6825 0.6402 0.4123 0.2354 0.1747 0.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13962.58309112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.69697829
PAW double counting = 18696.79795604 -18958.26426931
entropy T*S EENTRO = -0.02007691
eigenvalues EBANDS = -1945.05226890
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08517471 eV
energy without entropy = -62.06509780 energy(sigma->0) = -62.07848241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.1360887E+01 (-0.6144214E+00)
number of electron 170.0000021 magnetization
augmentation part 52.3224448 magnetization
Broyden mixing:
rms(total) = 0.10788E+01 rms(broyden)= 0.10760E+01
rms(prec ) = 0.13231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5748
2.0173 0.7960 0.3640 0.3640 0.2127 0.1676 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13967.03351988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.65708325
PAW double counting = 19183.67039274 -19447.91201835
entropy T*S EENTRO = -0.00676713
eigenvalues EBANDS = -1936.43905507
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.72428725 eV
energy without entropy = -60.71752012 energy(sigma->0) = -60.72203154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) :-0.3661812E-01 (-0.7341102E-01)
number of electron 170.0000034 magnetization
augmentation part 52.2193024 magnetization
Broyden mixing:
rms(total) = 0.13254E+01 rms(broyden)= 0.13240E+01
rms(prec ) = 0.15857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
2.2039 0.9256 0.4639 0.4639 0.2043 0.2043 0.1574 0.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13963.52892934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.72097019
PAW double counting = 19476.84027494 -19742.55436699
entropy T*S EENTRO = -0.01533103
eigenvalues EBANDS = -1938.56312034
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.76090537 eV
energy without entropy = -60.74557435 energy(sigma->0) = -60.75579503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.6111519E+00 (-0.1157777E+00)
number of electron 170.0000028 magnetization
augmentation part 52.2944305 magnetization
Broyden mixing:
rms(total) = 0.85508E+00 rms(broyden)= 0.85368E+00
rms(prec ) = 0.10682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.2241 0.9229 0.6992 0.4763 0.4763 0.2152 0.0988 0.1867 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13963.61001605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.66507080
PAW double counting = 19611.86604448 -19878.37645034
entropy T*S EENTRO = -0.00416261
eigenvalues EBANDS = -1937.02983697
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14975350 eV
energy without entropy = -60.14559089 energy(sigma->0) = -60.14836597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4024735E+00 (-0.2252893E-01)
number of electron 170.0000037 magnetization
augmentation part 52.2893984 magnetization
Broyden mixing:
rms(total) = 0.55543E+00 rms(broyden)= 0.55423E+00
rms(prec ) = 0.69540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5506
2.2253 0.9198 0.6523 0.4844 0.4844 0.2168 0.1833 0.1480 0.1003 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13959.55494163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.58069896
PAW double counting = 19670.52910134 -19937.39428650
entropy T*S EENTRO = 0.02506498
eigenvalues EBANDS = -1940.27251438
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.74728004 eV
energy without entropy = -59.77234502 energy(sigma->0) = -59.75563504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2499925E-01 (-0.2806486E-02)
number of electron 170.0000037 magnetization
augmentation part 52.2833928 magnetization
Broyden mixing:
rms(total) = 0.51953E+00 rms(broyden)= 0.51948E+00
rms(prec ) = 0.65104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6461
2.2621 1.0138 0.7775 0.7775 0.7121 0.4558 0.4558 0.2119 0.1908 0.0987
0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13959.29841723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.58874991
PAW double counting = 19670.90443741 -19937.76297462
entropy T*S EENTRO = 0.02080098
eigenvalues EBANDS = -1940.51447442
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72228079 eV
energy without entropy = -59.74308177 energy(sigma->0) = -59.72921445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.7915238E-01 (-0.6988724E-02)
number of electron 170.0000030 magnetization
augmentation part 52.2342170 magnetization
Broyden mixing:
rms(total) = 0.12612E+00 rms(broyden)= 0.12091E+00
rms(prec ) = 0.14893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6634
2.3333 1.1115 0.9225 0.9225 0.5734 0.5734 0.4358 0.4358 0.2121 0.1908
0.1511 0.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13957.99649956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.60718297
PAW double counting = 19698.14082007 -19965.05901774
entropy T*S EENTRO = -0.03902455
eigenvalues EBANDS = -1941.63618679
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64312841 eV
energy without entropy = -59.60410386 energy(sigma->0) = -59.63012023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.2155089E-01 (-0.2479337E-02)
number of electron 170.0000028 magnetization
augmentation part 52.2129426 magnetization
Broyden mixing:
rms(total) = 0.14123E+00 rms(broyden)= 0.13973E+00
rms(prec ) = 0.16434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
2.2927 1.3778 0.8280 0.8280 0.6212 0.6212 0.6451 0.4560 0.4560 0.2120
0.1908 0.1511 0.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2405.50089990
-Hartree energ DENC = -13956.34484275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.57253383
PAW double counting = 19722.51921936 -19989.58047750
entropy T*S EENTRO = -0.06354780
eigenvalues EBANDS = -1943.10716164
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66467931 eV
energy without entropy = -59.60113150 energy(sigma->0) = -59.64349671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------