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 22:44:51
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 0.342 0.486 0.623- 20 1.93 8 1.96 12 2.03 7 2.15 11 2.16 2 3.19
2 0.414 0.480 0.796- 10 2.00 9 2.00 12 2.05 7 2.06 1 3.19
3 0.910 0.965 0.717- 7 2.03 12 2.04 8 2.06 9 2.11 10 2.13 11 2.27
4 0.980 0.027 0.295- 13 2.03 16 2.03 18 2.12 14 2.12 15 2.14 17 2.18
5 0.478 0.521 0.216- 18 2.00 14 2.00 13 2.06 16 2.06 6 3.15
6 0.469 0.522 0.387- 19 1.95 15 2.02 17 2.04 16 2.05 13 2.06 5 3.15
7 0.591 0.680 0.707- 3 2.03 2 2.06 1 2.15
8 0.100 0.822 0.623- 1 1.96 3 2.06
9 0.112 0.775 0.807- 2 2.00 3 2.11
10 0.707 0.178 0.804- 2 2.00 3 2.13
11 0.706 0.211 0.625- 21 0.99 1 2.16 3 2.27
12 0.198 0.284 0.713- 1 2.03 3 2.04 2 2.05
13 0.669 0.320 0.302- 4 2.03 5 2.06 6 2.06
14 0.180 0.224 0.205- 5 2.00 4 2.12
15 0.171 0.218 0.388- 6 2.02 4 2.14
16 0.274 0.717 0.301- 4 2.03 6 2.05 5 2.06
17 0.779 0.822 0.387- 6 2.04 4 2.18
18 0.775 0.820 0.207- 5 2.00 4 2.12
19 0.502 0.582 0.492- 20 1.16 6 1.95
20 0.478 0.383 0.528- 19 1.16 1 1.93
21 0.814 0.199 0.579- 11 0.99
22 0.967 0.012 0.433-
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)
0.341642830 0.485500370 0.623406230
0.413636290 0.480322880 0.795899310
0.909580950 0.965014570 0.716923940
0.979677640 0.026822220 0.294703380
0.478118390 0.521091480 0.215624050
0.469360710 0.522399110 0.387200400
0.590661640 0.680442810 0.707212240
0.099981310 0.822016630 0.623360820
0.112418940 0.774572750 0.806628560
0.707273230 0.178268220 0.804405180
0.706083090 0.211465010 0.625164150
0.198203960 0.283965810 0.713427370
0.668509340 0.320252940 0.301920740
0.180083400 0.223967050 0.204676290
0.170925670 0.217975860 0.388205250
0.274458400 0.716632720 0.301068400
0.778627470 0.821612940 0.387449600
0.775456430 0.819745460 0.207143650
0.501634710 0.582422030 0.491721210
0.478447590 0.382822250 0.527865850
0.813947960 0.198809180 0.579125590
0.967356650 0.012254380 0.433430840
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)
0.34164283 0.48550037 0.62340623
0.41363629 0.48032288 0.79589931
0.90958095 0.96501457 0.71692394
0.97967764 0.02682222 0.29470338
0.47811839 0.52109148 0.21562405
0.46936071 0.52239911 0.38720040
0.59066164 0.68044281 0.70721224
0.09998131 0.82201663 0.62336082
0.11241894 0.77457275 0.80662856
0.70727323 0.17826822 0.80440518
0.70608309 0.21146501 0.62516415
0.19820396 0.28396581 0.71342737
0.66850934 0.32025294 0.30192074
0.18008340 0.22396705 0.20467629
0.17092567 0.21797586 0.38820525
0.27445840 0.71663272 0.30106840
0.77862747 0.82161294 0.38744960
0.77545643 0.81974546 0.20714365
0.50163471 0.58242203 0.49172121
0.47844759 0.38282225 0.52786585
0.81394796 0.19880918 0.57912559
0.96735665 0.01225438 0.43343084
position of ions in cartesian coordinates (Angst):
1.61845433 2.29994634 11.45369305
1.95950679 2.27541917 14.62286701
4.30893055 4.57153457 13.17187149
4.64099749 0.12706410 5.41451447
2.26497591 2.46855104 3.96160892
2.22348841 2.47474563 7.11394002
2.79812367 3.22344131 12.99344075
0.47363846 3.89411472 11.45285874
0.53255887 3.66936025 14.81999294
3.35054425 0.84450469 14.77914331
3.34490624 1.00176685 11.48599089
0.93894567 1.34522271 13.10762985
3.16690924 1.51712465 5.54711730
0.85310369 1.06099239 3.76046835
0.80972105 1.03261050 7.13240189
1.30018354 3.39488269 5.53145746
3.68856855 3.89220233 7.11851851
3.67354648 3.88335558 3.80580057
2.37637906 2.75909041 9.03427578
2.26653541 1.81353236 9.69835257
3.85589125 0.94181276 10.64013547
4.58262964 0.05805231 7.96332080
--------------------------------------------------------------------------------------------------------
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 53168. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3224. 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 1363
Maximum index for augmentation-charges 919 (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 : 1140
total energy-change (2. order) : 0.2289989E+04 (-0.6926962E+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 = 2540.89127068
-Hartree energ DENC = -18881.23056103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.43811292
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00423641
eigenvalues EBANDS = 373.63931475
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2289.98899819 eV
energy without entropy = 2289.99323460 energy(sigma->0) = 2289.99041033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.1983699E+04 (-0.1905366E+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 = 2540.89127068
-Hartree energ DENC = -18881.23056103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.43811292
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01454974
eigenvalues EBANDS = -1610.04900960
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.29036051 eV
energy without entropy = 306.30491026 energy(sigma->0) = 306.29521043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.4150379E+03 (-0.4039444E+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 = 2540.89127068
-Hartree energ DENC = -18881.23056103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.43811292
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01447242
eigenvalues EBANDS = -2025.11597790
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.74758562 eV
energy without entropy = -108.76205804 energy(sigma->0) = -108.75240976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.3161545E+02 (-0.3112279E+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 = 2540.89127068
-Hartree energ DENC = -18881.23056103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.43811292
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01193213
eigenvalues EBANDS = -2056.72888462
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.36303264 eV
energy without entropy = -140.37496476 energy(sigma->0) = -140.36701001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.1248798E+01 (-0.1245032E+01)
number of electron 169.9999800 magnetization
augmentation part 57.0646626 magnetization
Broyden mixing:
rms(total) = 0.29077E+01 rms(broyden)= 0.29035E+01
rms(prec ) = 0.32267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -18881.23056103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.43811292
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01182903
eigenvalues EBANDS = -2057.97757968
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.61183079 eV
energy without entropy = -141.62365982 energy(sigma->0) = -141.61577380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.2294523E+02 (-0.9105121E+01)
number of electron 169.9999818 magnetization
augmentation part 53.8990400 magnetization
Broyden mixing:
rms(total) = 0.11086E+01 rms(broyden)= 0.11049E+01
rms(prec ) = 0.11785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -19077.07414150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.48891507
PAW double counting = 16514.08456700 -16747.20314240
entropy T*S EENTRO = -0.05764055
eigenvalues EBANDS = -1868.63692464
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.66659924 eV
energy without entropy = -118.60895869 energy(sigma->0) = -118.64738573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.9107060E-01 (-0.1244309E+01)
number of electron 169.9999834 magnetization
augmentation part 54.2625417 magnetization
Broyden mixing:
rms(total) = 0.77780E+00 rms(broyden)= 0.77639E+00
rms(prec ) = 0.83106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -19056.49443480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.43856853
PAW double counting = 17984.62318993 -18222.74493626
entropy T*S EENTRO = 0.02098427
eigenvalues EBANDS = -1883.33280929
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.75766984 eV
energy without entropy = -118.77865411 energy(sigma->0) = -118.76466460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2497620E+00 (-0.3418561E+00)
number of electron 169.9999817 magnetization
augmentation part 54.1066323 magnetization
Broyden mixing:
rms(total) = 0.45039E+00 rms(broyden)= 0.44904E+00
rms(prec ) = 0.50533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
1.9190 1.0125 0.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -19069.56024934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.38681605
PAW double counting = 18716.46163913 -18957.09461687
entropy T*S EENTRO = -0.03668303
eigenvalues EBANDS = -1867.39658155
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.50790783 eV
energy without entropy = -118.47122480 energy(sigma->0) = -118.49568015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.2539545E+00 (-0.1029078E+00)
number of electron 169.9999822 magnetization
augmentation part 54.1770968 magnetization
Broyden mixing:
rms(total) = 0.11518E+00 rms(broyden)= 0.11476E+00
rms(prec ) = 0.13489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
2.3524 0.8928 0.8928 0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -19068.75761383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.21359521
PAW double counting = 19812.48173482 -20057.69513616
entropy T*S EENTRO = -0.03181909
eigenvalues EBANDS = -1863.19648211
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.25395337 eV
energy without entropy = -118.22213428 energy(sigma->0) = -118.24334701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6880069E-02 (-0.2102627E-01)
number of electron 169.9999825 magnetization
augmentation part 54.1755991 magnetization
Broyden mixing:
rms(total) = 0.59076E-01 rms(broyden)= 0.58518E-01
rms(prec ) = 0.71081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
2.3752 0.9905 0.9905 0.5661 0.7709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -19076.75808305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.49536146
PAW double counting = 20122.28582604 -20368.52168557
entropy T*S EENTRO = -0.02672782
eigenvalues EBANDS = -1854.45353214
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.24707331 eV
energy without entropy = -118.22034549 energy(sigma->0) = -118.23816403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1437370E-02 (-0.7204888E-02)
number of electron 169.9999823 magnetization
augmentation part 54.1185547 magnetization
Broyden mixing:
rms(total) = 0.42050E-01 rms(broyden)= 0.41815E-01
rms(prec ) = 0.53362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
2.3620 1.4848 0.8501 0.8501 0.6052 0.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -19082.79081361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.67109314
PAW double counting = 20139.26452494 -20385.57438095
entropy T*S EENTRO = -0.03156487
eigenvalues EBANDS = -1848.51913712
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.24851068 eV
energy without entropy = -118.21694581 energy(sigma->0) = -118.23798905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.6274369E-03 (-0.1821110E-02)
number of electron 169.9999825 magnetization
augmentation part 54.1315927 magnetization
Broyden mixing:
rms(total) = 0.23559E-01 rms(broyden)= 0.23291E-01
rms(prec ) = 0.32081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
2.4168 2.2655 0.9489 0.9489 0.8611 0.5390 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -19085.29221984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.69572698
PAW double counting = 20142.96348396 -20389.47818333
entropy T*S EENTRO = -0.02800368
eigenvalues EBANDS = -1845.84045510
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.24788324 eV
energy without entropy = -118.21987956 energy(sigma->0) = -118.23854868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.5127607E-03 (-0.6060442E-03)
number of electron 169.9999824 magnetization
augmentation part 54.1307196 magnetization
Broyden mixing:
rms(total) = 0.11324E-01 rms(broyden)= 0.11311E-01
rms(prec ) = 0.17084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
2.4196 2.4196 0.9724 0.9724 0.8217 0.8217 0.5477 0.5477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -19089.35002296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.70231771
PAW double counting = 20143.91986835 -20390.62965499
entropy T*S EENTRO = -0.02914974
eigenvalues EBANDS = -1841.59352215
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.24839600 eV
energy without entropy = -118.21924626 energy(sigma->0) = -118.23867942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.4002388E-03 (-0.1119631E-03)
number of electron 169.9999824 magnetization
augmentation part 54.1322883 magnetization
Broyden mixing:
rms(total) = 0.59562E-02 rms(broyden)= 0.59221E-02
rms(prec ) = 0.10475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
2.5645 2.2159 1.5618 0.9749 0.9749 0.8477 0.8477 0.5456 0.5456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -19091.31318209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.70353096
PAW double counting = 20138.97623890 -20385.70144050
entropy T*S EENTRO = -0.02966516
eigenvalues EBANDS = -1839.61604612
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.24879624 eV
energy without entropy = -118.21913108 energy(sigma->0) = -118.23890785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.9615915E-03 (-0.7694297E-04)
number of electron 169.9999824 magnetization
augmentation part 54.1308747 magnetization
Broyden mixing:
rms(total) = 0.45646E-02 rms(broyden)= 0.45589E-02
rms(prec ) = 0.69566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.9305 2.3789 1.9087 0.8828 0.8828 0.9503 0.9503 0.8131 0.5449 0.5449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2540.89127068
-Hartree energ DENC = -19094.15076256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.72739369
PAW double counting = 20134.61007084 -20381.27935144
entropy T*S EENTRO = -0.02972711
eigenvalues EBANDS = -1836.85914902
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.24975783 eV
energy without entropy = -118.22003072 energy(sigma->0) = -118.23984879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------