vasp.6.1.1 19Jun20 (build Jun 25 2020 01:26:52) complex
MD_VERSION_INFO: Compiled 2020-06-25T08:26:52-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/std from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2020.09.07 18:21:12
running on 8 total cores
distrk: each k-point on 8 cores, 1 groups
distr: one band on NCORE= 1 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW C 22Mar2012
-----------------------------------------------------------------------------
| |
| 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 = 4 - approx SQRT(number of cores). |
| 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!!!! |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW C 22Mar2012
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW C 22Mar2012 :
energy of atom 1 EATOM= -146.6860
kinetic energy error for atom= 0.2607 (will be added to EATOM!!)
POSCAR: (C)80 (Cmmm) ~ CNT-(10,0)-semiconductor
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 2
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.349 0.000 0.167- 5 1.42 11 1.42 2 1.42
2 0.349 0.000 0.833- 6 1.42 12 1.42 1 1.42
3 0.651 0.000 0.833- 7 1.42 9 1.42 4 1.42
4 0.651 0.000 0.167- 8 1.42 10 1.42 3 1.42
5 0.270 0.125 0.333- 13 1.42 1 1.42 12 1.42
6 0.394 0.875 0.667- 14 1.42 2 1.42 11 1.42
7 0.606 0.125 0.667- 15 1.42 3 1.42 10 1.42
8 0.730 0.875 0.333- 16 1.42 4 1.42 9 1.42
9 0.730 0.875 0.667- 17 1.42 3 1.42 8 1.42
10 0.606 0.125 0.333- 18 1.42 4 1.42 7 1.42
11 0.394 0.875 0.333- 19 1.42 1 1.42 6 1.42
12 0.270 0.125 0.667- 20 1.42 2 1.42 5 1.42
13 0.164 0.237 0.167- 5 1.42 21 1.42 20 1.42
14 0.401 0.763 0.833- 6 1.42 22 1.42 19 1.42
15 0.599 0.237 0.833- 7 1.42 23 1.42 18 1.42
16 0.836 0.763 0.167- 8 1.42 24 1.42 17 1.42
17 0.836 0.763 0.833- 9 1.42 25 1.42 16 1.42
18 0.599 0.237 0.167- 10 1.42 26 1.42 15 1.42
19 0.401 0.763 0.167- 11 1.42 27 1.42 14 1.42
20 0.164 0.237 0.833- 12 1.42 28 1.42 13 1.42
21 0.042 0.326 0.333- 13 1.42 29 1.42 28 1.42
22 0.368 0.674 0.667- 14 1.42 30 1.42 27 1.42
23 0.632 0.326 0.667- 15 1.42 31 1.42 26 1.42
24 0.958 0.674 0.333- 16 1.42 32 1.42 25 1.42
25 0.958 0.674 0.667- 17 1.42 33 1.42 24 1.42
26 0.632 0.326 0.333- 18 1.42 34 1.42 23 1.42
27 0.368 0.674 0.333- 19 1.42 35 1.42 22 1.42
28 0.042 0.326 0.667- 20 1.42 36 1.42 21 1.42
29 0.916 0.383 0.167- 21 1.42 37 1.42 36 1.42
30 0.299 0.617 0.833- 38 1.42 22 1.42 35 1.42
31 0.701 0.383 0.833- 39 1.42 23 1.42 34 1.42
32 0.084 0.617 0.167- 24 1.42 40 1.42 33 1.42
33 0.084 0.617 0.833- 25 1.42 38 1.42 32 1.42
34 0.701 0.383 0.167- 37 1.42 26 1.42 31 1.42
35 0.299 0.617 0.167- 40 1.42 27 1.42 30 1.42
36 0.916 0.383 0.833- 28 1.42 39 1.42 29 1.42
37 0.799 0.403 0.333- 34 1.42 29 1.42 39 1.42
38 0.201 0.597 0.667- 30 1.42 33 1.42 40 1.42
39 0.799 0.403 0.667- 31 1.42 36 1.42 37 1.42
40 0.201 0.597 0.333- 35 1.42 32 1.42 38 1.42
LATTYP: Found a hexagonal cell.
ALAT = 11.2530000011
C/A-ratio = 0.3785657158
Lattice vectors:
A1 = ( 5.6265000000, -9.7453838700, 0.0000000000)
A2 = ( -11.2530000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -4.2600000000)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry D_2h.
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
hexagonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 8 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 467.1721
direct lattice vectors reciprocal lattice vectors
11.253000000 0.000000000 0.000000000 0.088865192 -0.051306342 0.000000000
5.626500000 9.745383870 0.000000000 0.000000000 0.102612684 0.000000000
0.000000000 0.000000000 4.260000000 0.000000000 0.000000000 0.234741784
length of vectors
11.253000000 11.253000001 4.260000000 0.102612684 0.102612684 0.234741784
position of ions in fractional coordinates (direct lattice)
0.348942340 0.000000000 0.166666670
0.348942340 0.000000000 0.833333330
0.651057660 0.000000000 0.833333330
0.651057660 0.000000000 0.166666670
0.269608720 0.124510340 0.333333330
0.394119060 0.875489660 0.666666670
0.605880940 0.124510340 0.666666670
0.730391280 0.875489660 0.333333330
0.730391280 0.875489660 0.666666670
0.605880940 0.124510340 0.333333330
0.394119060 0.875489660 0.333333330
0.269608720 0.124510340 0.666666670
0.163883920 0.236832730 0.166666670
0.400716650 0.763167270 0.833333330
0.599283350 0.236832730 0.833333330
0.836116080 0.763167270 0.166666670
0.836116080 0.763167270 0.833333330
0.599283350 0.236832730 0.166666670
0.400716650 0.763167270 0.166666670
0.163883920 0.236832730 0.833333330
0.042117020 0.325972290 0.333333330
0.368089310 0.674027710 0.666666670
0.631910690 0.325972290 0.666666670
0.957882980 0.674027710 0.333333330
0.957882980 0.674027710 0.666666670
0.631910690 0.325972290 0.333333330
0.368089310 0.674027710 0.333333330
0.042117020 0.325972290 0.666666670
0.916227410 0.383203410 0.166666670
0.299430820 0.616796590 0.833333330
0.700569180 0.383203410 0.833333330
0.083772590 0.616796590 0.166666670
0.083772590 0.616796590 0.833333330
0.700569180 0.383203410 0.166666670
0.299430820 0.616796590 0.166666670
0.916227410 0.383203410 0.833333330
0.798538040 0.402923910 0.333333330
0.201461960 0.597076090 0.666666670
0.798538040 0.402923910 0.666666670
0.201461960 0.597076090 0.333333330
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
4 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
5 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
8 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 16 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 4.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.166667 2.000000
0.333333 0.000000 0.166667 8.000000
0.000000 0.333333 0.166667 4.000000
-0.333333 0.333333 0.166667 4.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 8.000000
0.000000 0.333333 0.333333 4.000000
-0.333333 0.333333 0.333333 4.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 4.000000
0.000000 0.333333 0.500000 2.000000
-0.333333 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.029622 -0.017102 0.000000 4.000000
0.000000 0.034204 0.000000 2.000000
-0.029622 0.051306 0.000000 2.000000
0.000000 0.000000 0.039124 2.000000
0.029622 -0.017102 0.039124 8.000000
0.000000 0.034204 0.039124 4.000000
-0.029622 0.051306 0.039124 4.000000
0.000000 0.000000 0.078247 2.000000
0.029622 -0.017102 0.078247 8.000000
0.000000 0.034204 0.078247 4.000000
-0.029622 0.051306 0.078247 4.000000
0.000000 0.000000 0.117371 1.000000
0.029622 -0.017102 0.117371 4.000000
0.000000 0.034204 0.117371 2.000000
-0.029622 0.051306 0.117371 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 16 k-points in BZ NKDIM = 16 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 41472
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 633
dimension x,y,z NGX = 48 NGY = 48 NGZ = 18
dimension x,y,z NGXF= 70 NGYF= 70 NGZF= 28
support grid NGXF= 70 NGYF= 70 NGZF= 28
ions per type = 40
NGX,Y,Z is equivalent to a cutoff of 7.09, 7.09, 7.02 a.u.
NGXF,Y,Z is equivalent to a cutoff of 10.34, 10.34, 10.93 a.u.
SYSTEM = (C)80 (Cmmm) ~ CNT-(10,0)-semiconducto
POSCAR = (C)80 (Cmmm) ~ CNT-(10,0)-semiconductor
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = low 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 300.0 eV 22.05 Ry 4.70 a.u. 15.89 15.89 6.02*2*pi/ulx,y,z
ENINI = 300.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000
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= -0.289E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01
Ionic Valenz
ZVAL = 4.00
Atomic Wigner-Seitz radii
RWIGS = 0.77
virtual crystal weights
VCA = 1.00
NELECT = 160.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.68 78.82
Fermi-wavevector in a.u.,A,eV,Ry = 1.145397 2.164486 17.849935 1.311933
Thomas-Fermi vector in A = 2.282085
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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 = 2 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 24
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 300.00
volume of cell : 467.17
direct lattice vectors reciprocal lattice vectors
11.253000000 0.000000000 0.000000000 0.088865192 -0.051306342 0.000000000
5.626500000 9.745383870 0.000000000 0.000000000 0.102612684 0.000000000
0.000000000 0.000000000 4.260000000 0.000000000 0.000000000 0.234741784
length of vectors
11.253000000 11.253000001 4.260000000 0.102612684 0.102612684 0.234741784
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.019
0.02962173 -0.01710211 0.00000000 0.074
0.00000000 0.03420423 0.00000000 0.037
-0.02962173 0.05130634 0.00000000 0.037
0.00000000 0.00000000 0.03912363 0.037
0.02962173 -0.01710211 0.03912363 0.148
0.00000000 0.03420423 0.03912363 0.074
-0.02962173 0.05130634 0.03912363 0.074
0.00000000 0.00000000 0.07824726 0.037
0.02962173 -0.01710211 0.07824726 0.148
0.00000000 0.03420423 0.07824726 0.074
-0.02962173 0.05130634 0.07824726 0.074
0.00000000 0.00000000 0.11737089 0.019
0.02962173 -0.01710211 0.11737089 0.074
0.00000000 0.03420423 0.11737089 0.037
-0.02962173 0.05130634 0.11737089 0.037
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.019
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.037
-0.33333333 0.33333333 0.00000000 0.037
0.00000000 0.00000000 0.16666667 0.037
0.33333333 0.00000000 0.16666667 0.148
0.00000000 0.33333333 0.16666667 0.074
-0.33333333 0.33333333 0.16666667 0.074
0.00000000 0.00000000 0.33333333 0.037
0.33333333 0.00000000 0.33333333 0.148
0.00000000 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 0.33333333 0.074
0.00000000 0.00000000 0.50000000 0.019
0.33333333 0.00000000 0.50000000 0.074
0.00000000 0.33333333 0.50000000 0.037
-0.33333333 0.33333333 0.50000000 0.037
position of ions in fractional coordinates (direct lattice)
0.34894234 0.00000000 0.16666667
0.34894234 0.00000000 0.83333333
0.65105766 0.00000000 0.83333333
0.65105766 0.00000000 0.16666667
0.26960872 0.12451034 0.33333333
0.39411906 0.87548966 0.66666667
0.60588094 0.12451034 0.66666667
0.73039128 0.87548966 0.33333333
0.73039128 0.87548966 0.66666667
0.60588094 0.12451034 0.33333333
0.39411906 0.87548966 0.33333333
0.26960872 0.12451034 0.66666667
0.16388392 0.23683273 0.16666667
0.40071665 0.76316727 0.83333333
0.59928335 0.23683273 0.83333333
0.83611608 0.76316727 0.16666667
0.83611608 0.76316727 0.83333333
0.59928335 0.23683273 0.16666667
0.40071665 0.76316727 0.16666667
0.16388392 0.23683273 0.83333333
0.04211702 0.32597229 0.33333333
0.36808931 0.67402771 0.66666667
0.63191069 0.32597229 0.66666667
0.95788298 0.67402771 0.33333333
0.95788298 0.67402771 0.66666667
0.63191069 0.32597229 0.33333333
0.36808931 0.67402771 0.33333333
0.04211702 0.32597229 0.66666667
0.91622741 0.38320341 0.16666667
0.29943082 0.61679659 0.83333333
0.70056918 0.38320341 0.83333333
0.08377259 0.61679659 0.16666667
0.08377259 0.61679659 0.83333333
0.70056918 0.38320341 0.16666667
0.29943082 0.61679659 0.16666667
0.91622741 0.38320341 0.83333333
0.79853804 0.40292391 0.33333333
0.20146196 0.59707609 0.66666667
0.79853804 0.40292391 0.66666667
0.20146196 0.59707609 0.33333333
position of ions in cartesian coordinates (Angst):
3.92664815 0.00000000 0.71000001
3.92664815 0.00000000 3.54999999
7.32635185 0.00000000 3.54999999
7.32635185 0.00000000 0.71000001
3.73446435 1.21340106 1.41999999
9.36096435 8.53198281 2.84000001
7.51853565 1.21340106 2.84000001
13.14503565 8.53198281 1.41999999
13.14503565 8.53198281 2.84000001
7.51853565 1.21340106 1.41999999
9.36096435 8.53198281 1.41999999
3.73446435 1.21340106 2.84000001
3.17672511 2.30802587 0.71000001
8.80322511 7.43735800 3.54999999
8.07627489 2.30802587 3.54999999
13.70277489 7.43735800 0.71000001
13.70277489 7.43735800 3.54999999
8.07627489 2.30802587 0.71000001
8.80322511 7.43735800 0.71000001
3.17672511 2.30802587 3.54999999
2.30802592 3.17672510 1.41999999
7.93452592 6.56865877 2.84000001
8.94497408 3.17672510 2.84000001
14.57147408 6.56865877 1.41999999
14.57147408 6.56865877 2.84000001
8.94497408 3.17672510 1.41999999
7.93452592 6.56865877 1.41999999
2.30802592 3.17672510 2.84000001
12.46640103 3.73446433 0.71000001
6.83990103 6.01091954 3.54999999
10.03959897 3.73446433 3.54999999
4.41309897 6.01091954 0.71000001
4.41309897 6.01091954 3.54999999
10.03959897 3.73446433 0.71000001
6.83990103 6.01091954 0.71000001
12.46640103 3.73446433 3.54999999
11.25299994 3.92664817 1.41999999
5.62650006 5.81873570 2.84000001
11.25299994 3.92664817 2.84000001
5.62650006 5.81873570 1.41999999
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5437
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 5482
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 5482
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 5472
k-point 5 : 0.0000 0.0000 0.1667 plane waves: 5532
k-point 6 : 0.3333 0.0000 0.1667 plane waves: 5502
k-point 7 : 0.0000 0.3333 0.1667 plane waves: 5502
k-point 8 : -0.3333 0.3333 0.1667 plane waves: 5514
k-point 9 : 0.0000 0.0000 0.3333 plane waves: 5526
k-point 10 : 0.3333 0.0000 0.3333 plane waves: 5524
k-point 11 : 0.0000 0.3333 0.3333 plane waves: 5524
k-point 12 : -0.3333 0.3333 0.3333 plane waves: 5523
k-point 13 : 0.0000 0.0000 0.5000 plane waves: 5532
k-point 14 : 0.3333 0.0000 0.5000 plane waves: 5528
k-point 15 : 0.0000 0.3333 0.5000 plane waves: 5528
k-point 16 : -0.3333 0.3333 0.5000 plane waves: 5574
maximum and minimum number of plane-waves per node : 5574 5437
maximum number of plane-waves: 5574
maximum index in each direction:
IXMAX= 16 IYMAX= 15 IZMAX= 6
IXMIN= -16 IYMIN= -16 IZMIN= -6
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 28 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 62454. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 9278. kBytes
fftplans : 851. kBytes
grid : 2582. kBytes
one-center: 122. kBytes
wavefun : 19621. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 13
(NGX = 70 NGY = 70 NGZ = 28)
gives a total of 12493 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 80 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.228
Maximum number of real-space cells 2x 2x 5
Maximum number of reciprocal cells 4x 4x 2
FEWALD: cpu time 0.0022: real time 0.0022
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0057: real time 0.0061
SETDIJ: cpu time 0.0032: real time 0.0032
EDDAV: cpu time 3.0142: real time 3.0248
--------------------------------------------
LOOP: cpu time 3.0238: real time 3.0349
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.5777316E+03 (-0.5885477E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3545.64762024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 530.54524421
PAW double counting = 4322.43375259 -4342.68658833
entropy T*S EENTRO = -0.00958546
eigenvalues EBANDS = -521.81290672
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.73159298 eV
energy without entropy = 577.74117844 energy(sigma->0) = 577.73478813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 3.4902: real time 3.4903
--------------------------------------------
LOOP: cpu time 3.4902: real time 3.4903
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.9370646E+03 (-0.8950957E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3545.64762024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 530.54524421
PAW double counting = 4322.43375259 -4342.68658833
entropy T*S EENTRO = 0.00401985
eigenvalues EBANDS = -1458.89107886
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.33297386 eV
energy without entropy = -359.33699371 energy(sigma->0) = -359.33431381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 3.2875: real time 3.2878
--------------------------------------------
LOOP: cpu time 3.2875: real time 3.2878
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.6683323E+02 (-0.6602024E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3545.64762024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 530.54524421
PAW double counting = 4322.43375259 -4342.68658833
entropy T*S EENTRO = 0.00599387
eigenvalues EBANDS = -1525.72628414
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.16620511 eV
energy without entropy = -426.17219898 energy(sigma->0) = -426.16820307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 3.6210: real time 3.6221
--------------------------------------------
LOOP: cpu time 3.6210: real time 3.6221
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.1623479E+01 (-0.1618607E+01)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3545.64762024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 530.54524421
PAW double counting = 4322.43375259 -4342.68658833
entropy T*S EENTRO = 0.00596335
eigenvalues EBANDS = -1527.34973261
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.78968410 eV
energy without entropy = -427.79564745 energy(sigma->0) = -427.79167188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 3.5433: real time 3.5435
CHARGE: cpu time 0.0956: real time 0.0956
MIXING: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 3.6385: real time 3.6387
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.4520010E-01 (-0.4516241E-01)
number of electron 160.0000848 magnetization
augmentation part 4.6251140 magnetization
Broyden mixing:
rms(total) = 0.27421E+01 rms(broyden)= 0.27402E+01
rms(prec ) = 0.35262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3545.64762024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 530.54524421
PAW double counting = 4322.43375259 -4342.68658833
entropy T*S EENTRO = 0.00596338
eigenvalues EBANDS = -1527.39493274
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.83488420 eV
energy without entropy = -427.84084758 energy(sigma->0) = -427.83687199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0025
SETDIJ: cpu time 0.0031: real time 0.0031
EDDAV: cpu time 3.1758: real time 3.1760
CHARGE: cpu time 0.0946: real time 0.0946
MIXING: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 3.2764: real time 3.2766
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.1993959E+02 (-0.1969314E+01)
number of electron 160.0000832 magnetization
augmentation part 4.4399427 magnetization
Broyden mixing:
rms(total) = 0.15422E+01 rms(broyden)= 0.15417E+01
rms(prec ) = 0.19214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1298
2.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3739.55397243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 541.23032337
PAW double counting = 7871.14112124 -7894.20482296
entropy T*S EENTRO = 0.00618922
eigenvalues EBANDS = -1321.42342706
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.89529168 eV
energy without entropy = -407.90148090 energy(sigma->0) = -407.89735475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0025
SETDIJ: cpu time 0.0031: real time 0.0031
EDDAV: cpu time 3.2065: real time 3.2066
CHARGE: cpu time 0.0996: real time 0.0997
MIXING: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 3.3122: real time 3.3124
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.6789995E+01 (-0.2364979E+01)
number of electron 160.0000814 magnetization
augmentation part 4.2231165 magnetization
Broyden mixing:
rms(total) = 0.39335E+00 rms(broyden)= 0.39215E+00
rms(prec ) = 0.44276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3153
2.3153 2.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3965.68849242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 554.19276260
PAW double counting = 14104.05641904 -14129.28307148
entropy T*S EENTRO = 0.00506259
eigenvalues EBANDS = -1099.29727382
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.10529656 eV
energy without entropy = -401.11035915 energy(sigma->0) = -401.10698409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0025
SETDIJ: cpu time 0.0031: real time 0.0031
EDDAV: cpu time 3.1526: real time 3.1527
CHARGE: cpu time 0.0998: real time 0.0998
MIXING: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 3.2586: real time 3.2587
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.7213357E-02 (-0.1208791E+00)
number of electron 160.0000816 magnetization
augmentation part 4.2274510 magnetization
Broyden mixing:
rms(total) = 0.72459E-01 rms(broyden)= 0.72357E-01
rms(prec ) = 0.12153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
1.3347 2.4346 1.7167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3962.72408886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 553.52190516
PAW double counting = 15868.02012475 -15891.92081835
entropy T*S EENTRO = 0.00491374
eigenvalues EBANDS = -1102.90941658
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.09808320 eV
energy without entropy = -401.10299694 energy(sigma->0) = -401.09972111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0025
SETDIJ: cpu time 0.0031: real time 0.0031
EDDAV: cpu time 3.2520: real time 3.2521
CHARGE: cpu time 0.0998: real time 0.0998
MIXING: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 3.3579: real time 3.3581
eigenvalue-minimisations : 3816
total energy-change (2. order) : 0.2645238E-01 (-0.1295678E-01)
number of electron 160.0000813 magnetization
augmentation part 4.2129848 magnetization
Broyden mixing:
rms(total) = 0.26436E-01 rms(broyden)= 0.26373E-01
rms(prec ) = 0.60786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
2.2425 2.2425 1.2995 1.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3976.75899660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 554.24551703
PAW double counting = 15967.41955061 -15991.53208078
entropy T*S EENTRO = 0.00496043
eigenvalues EBANDS = -1089.35987845
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.07163082 eV
energy without entropy = -401.07659125 energy(sigma->0) = -401.07328430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0025
SETDIJ: cpu time 0.0031: real time 0.0031
EDDAV: cpu time 3.4591: real time 3.4593
CHARGE: cpu time 0.0997: real time 0.0997
MIXING: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 3.5650: real time 3.5652
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.4720808E-02 (-0.1346604E-02)
number of electron 160.0000813 magnetization
augmentation part 4.2095225 magnetization
Broyden mixing:
rms(total) = 0.15446E-01 rms(broyden)= 0.15398E-01
rms(prec ) = 0.40012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7979
2.6348 2.6348 1.6937 1.1969 0.8293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3980.04373158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 554.26002482
PAW double counting = 15889.47471587 -15913.53773976
entropy T*S EENTRO = 0.00496301
eigenvalues EBANDS = -1086.14388093
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.07635163 eV
energy without entropy = -401.08131463 energy(sigma->0) = -401.07800596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0025
SETDIJ: cpu time 0.0031: real time 0.0031
EDDAV: cpu time 3.0927: real time 3.0929
CHARGE: cpu time 0.0994: real time 0.0994
MIXING: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 3.1984: real time 3.1985
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.7136293E-02 (-0.6078787E-03)
number of electron 160.0000813 magnetization
augmentation part 4.2073922 magnetization
Broyden mixing:
rms(total) = 0.62942E-02 rms(broyden)= 0.61772E-02
rms(prec ) = 0.14474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
3.4262 2.3618 1.8929 0.9777 1.1977 1.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3987.86957130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 554.47905477
PAW double counting = 15867.55755030 -15891.60574024
entropy T*S EENTRO = 0.00499132
eigenvalues EBANDS = -1078.55906970
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.08348792 eV
energy without entropy = -401.08847924 energy(sigma->0) = -401.08515169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0025
SETDIJ: cpu time 0.0031: real time 0.0031
EDDAV: cpu time 3.1848: real time 3.1849
CHARGE: cpu time 0.0993: real time 0.0993
MIXING: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 3.2904: real time 3.2906
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1994477E-02 (-0.1302398E-03)
number of electron 160.0000813 magnetization
augmentation part 4.2063234 magnetization
Broyden mixing:
rms(total) = 0.43541E-02 rms(broyden)= 0.41910E-02
rms(prec ) = 0.81070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0251
4.5856 2.5106 2.0269 1.5237 1.5237 1.0027 1.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3989.67814317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 554.53950581
PAW double counting = 15885.46167308 -15909.51995080
entropy T*S EENTRO = 0.00499143
eigenvalues EBANDS = -1076.80285568
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.08548240 eV
energy without entropy = -401.09047383 energy(sigma->0) = -401.08714621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0025
SETDIJ: cpu time 0.0031: real time 0.0031
EDDAV: cpu time 3.1196: real time 3.1197
CHARGE: cpu time 0.0993: real time 0.0993
MIXING: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 3.2252: real time 3.2254
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.6997144E-03 (-0.3087964E-04)
number of electron 160.0000813 magnetization
augmentation part 4.2065788 magnetization
Broyden mixing:
rms(total) = 0.27509E-02 rms(broyden)= 0.24925E-02
rms(prec ) = 0.35228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0407
4.7839 2.4798 2.4798 1.7117 1.7117 1.1263 1.1263 0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3989.30749974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 554.50536601
PAW double counting = 15862.09284295 -15886.15881496
entropy T*S EENTRO = 0.00498399
eigenvalues EBANDS = -1077.13235730
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.08618211 eV
energy without entropy = -401.09116610 energy(sigma->0) = -401.08784344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0025
SETDIJ: cpu time 0.0031: real time 0.0031
EDDAV: cpu time 2.9048: real time 2.9049
CHARGE: cpu time 0.0994: real time 0.0994
MIXING: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 3.0106: real time 3.0108
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.7599787E-04 (-0.5793997E-05)
number of electron 160.0000813 magnetization
augmentation part 4.2066907 magnetization
Broyden mixing:
rms(total) = 0.15237E-02 rms(broyden)= 0.98396E-03
rms(prec ) = 0.13872E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0680
5.3032 2.8620 2.3281 1.8472 1.8472 1.3211 1.1048 0.9992 0.9992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3989.13503847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 554.49481882
PAW double counting = 15875.75609443 -15899.81804799
entropy T*S EENTRO = 0.00498473
eigenvalues EBANDS = -1077.29836655
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.08625811 eV
energy without entropy = -401.09124283 energy(sigma->0) = -401.08791968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0025
SETDIJ: cpu time 0.0031: real time 0.0031
EDDAV: cpu time 2.3353: real time 2.3354
--------------------------------------------
LOOP: cpu time 2.3419: real time 2.3420
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.6313312E-05 (-0.8058092E-06)
number of electron 160.0000813 magnetization
augmentation part 4.2066907 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 262.19830593
Ewald energy TEWEN = -1984.29932318
-Hartree energ DENC = -3989.04091296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 554.48943211
PAW double counting = 15870.99855434 -15895.06194162
entropy T*S EENTRO = 0.00498537
eigenvalues EBANDS = -1077.38567860
atomic energy EATOM = 5857.01031419
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.08626442 eV
energy without entropy = -401.09124979 energy(sigma->0) = -401.08792621
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991
(the norm of the test charge is 1.0000)
1 -57.4413 2 -57.4413 3 -57.4413 4 -57.4413 5 -57.4442
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.410 13.959 0.000 0.000 -0.000 -0.000 -0.001 0.002
13.959 18.716 0.000 0.000 -0.000 -0.000 -0.001 0.002
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0.002 0.002 0.000 -0.003 7.667 -0.000 0.004 -17.680
total augmentation occupancy for first ion, spin component: 1
6.741 -2.812 0.000 -0.008 -0.188 0.000 -0.000 -0.032
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0991: real time 0.0991
FORLOC: cpu time 0.0030: real time 0.0030
FORNL : cpu time 2.3626: real time 2.3627
STRESS: cpu time 4.0505: real time 4.0507
FORCOR: cpu time 0.0048: real time 0.0048
FORHAR: cpu time 0.0042: real time 0.0042
MIXING: cpu time 0.0008: real time 0.0008
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 262.19831 262.19831 262.19831
Ewald -2692.86215 -2692.87866 3401.41666 0.00003 -0.00000 0.00000
Hartree 111.45266 112.44481 3765.10856 0.00002 -0.00000 -0.00000
E(xc) -590.08219 -590.08115 -590.86662 0.00002 -0.00001 -0.00001
Local 395.80746 395.02694 -9181.64061 -0.05716 0.01029 0.00641
n-local -75.52501 -75.46462 -80.73118 -0.04772 0.00151 -0.00540
augment -5.02179 -5.01150 -5.00563 0.00435 -0.00002 -0.00001
Kinetic 2554.22358 2554.02910 2385.25499 0.10791 0.00321 0.06404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -39.8091448 -39.7367709 -44.2655344 -0.0000000 0.0000000 0.0000000
in kB -136.5263757 -136.2781680 -151.8096661 -0.0000000 0.0000000 0.0000000
external PRESSURE = -141.5380699 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 300.00
volume of cell : 467.17
direct lattice vectors reciprocal lattice vectors
11.253000000 0.000000000 0.000000000 0.088865192 -0.051306342 0.000000000
5.626500000 9.745383870 0.000000000 0.000000000 0.102612684 0.000000000
0.000000000 0.000000000 4.260000000 0.000000000 0.000000000 0.234741784
length of vectors
11.253000000 11.253000001 4.260000000 0.102612684 0.102612684 0.234741784
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.180E+02 0.263E-03 -.334E+00 0.181E+02 0.776E-06 0.157E+00 -.680E-01 -.678E-20 0.558E-01 -.248E-02 -.211E-06 -.282E-03
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0.284E+02 -.209E+02 0.192E+00 -.285E+02 0.209E+02 -.261E-01 0.575E-01 -.610E-02 -.547E-01 0.326E-02 -.223E-02 -.137E-03
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-.358E+02 -.175E+02 -.224E+00 0.359E+02 0.176E+02 0.657E-01 -.499E-01 -.234E-01 0.567E-01 -.426E-02 -.132E-02 0.327E-03
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0.358E+02 0.175E+02 -.224E+00 -.359E+02 -.176E+02 0.657E-01 0.499E-01 0.234E-01 0.567E-01 0.426E-02 0.132E-02 0.327E-03
0.358E+02 0.175E+02 0.224E+00 -.359E+02 -.176E+02 -.657E-01 0.499E-01 0.234E-01 -.567E-01 0.426E-02 0.132E-02 -.327E-03
0.358E+02 -.175E+02 -.224E+00 -.359E+02 0.176E+02 0.657E-01 0.499E-01 -.234E-01 0.567E-01 0.426E-02 -.132E-02 0.327E-03
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-.358E+02 -.175E+02 0.224E+00 0.359E+02 0.176E+02 -.657E-01 -.499E-01 -.234E-01 -.567E-01 -.426E-02 -.132E-02 -.327E-03
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0.176E+02 -.125E+02 0.181E+00 -.177E+02 0.125E+02 -.186E-01 0.328E-01 -.375E-01 -.469E-01 0.265E-02 -.115E-02 0.226E-03
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-.176E+02 -.125E+02 -.181E+00 0.177E+02 0.125E+02 0.186E-01 -.328E-01 -.375E-01 0.469E-01 -.265E-02 -.115E-02 -.226E-03
0.241E+01 -.285E+02 -.778E-01 -.237E+01 0.286E+02 -.775E-01 -.255E-01 -.289E-01 0.435E-01 0.392E-05 -.319E-02 -.990E-04
0.241E+01 0.285E+02 0.776E-01 -.237E+01 -.286E+02 0.775E-01 -.255E-01 0.289E-01 -.435E-01 0.422E-05 0.319E-02 0.989E-04
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0.241E+01 -.285E+02 0.778E-01 -.237E+01 0.286E+02 0.775E-01 -.255E-01 -.289E-01 -.435E-01 0.392E-05 -.319E-02 0.990E-04
0.235E-03 -.415E+02 0.195E+00 0.211E-04 0.416E+02 -.422E-01 -.434E-18 -.468E-01 -.486E-01 -.282E-06 -.443E-02 -.368E-03
-.235E-03 0.415E+02 -.195E+00 -.211E-04 -.416E+02 0.422E-01 0.867E-18 0.468E-01 0.486E-01 0.282E-06 0.443E-02 0.368E-03
0.465E-03 -.415E+02 -.195E+00 0.211E-04 0.416E+02 0.422E-01 -.217E-17 -.468E-01 0.486E-01 -.277E-06 -.444E-02 0.368E-03
-.465E-03 0.415E+02 0.195E+00 -.211E-04 -.416E+02 -.422E-01 0.217E-17 0.468E-01 -.486E-01 0.277E-06 0.444E-02 -.368E-03
-----------------------------------------------------------------------------------------------
0.116E-10 -.508E-11 0.526E-11 -.693E-13 -.426E-13 0.200E-13 0.434E-18 0.000E+00 -.694E-17 0.579E-12 0.134E-12 -.683E-13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.92665 0.00000 0.71000 0.025267 0.000000 -0.121893
3.92665 0.00000 3.55000 0.025267 0.000000 0.121893
7.32635 0.00000 3.55000 -0.025267 0.000000 0.121893
7.32635 0.00000 0.71000 -0.025267 0.000000 -0.121893
3.73446 1.21340 1.42000 0.034945 0.013328 0.111015
9.36096 8.53198 2.84000 0.034945 -0.013328 -0.111015
7.51854 1.21340 2.84000 -0.034945 0.013328 -0.111015
13.14504 8.53198 1.42000 -0.034945 -0.013328 0.111015
13.14504 8.53198 2.84000 -0.034945 -0.013328 -0.111015
7.51854 1.21340 1.42000 -0.034945 0.013328 0.111015
9.36096 8.53198 1.42000 0.034945 -0.013328 0.111015
3.73446 1.21340 2.84000 0.034945 0.013328 -0.111015
3.17673 2.30803 0.71000 0.033613 0.019798 -0.101276
8.80323 7.43736 3.55000 0.033613 -0.019798 0.101276
8.07627 2.30803 3.55000 -0.033613 0.019798 0.101276
13.70277 7.43736 0.71000 -0.033613 -0.019798 -0.101276
13.70277 7.43736 3.55000 -0.033613 -0.019798 0.101276
8.07627 2.30803 0.71000 -0.033613 0.019798 -0.101276
8.80323 7.43736 0.71000 0.033613 -0.019798 -0.101276
3.17673 2.30803 3.55000 0.033613 0.019798 0.101276
2.30803 3.17673 1.42000 0.040369 0.025776 0.115872
7.93453 6.56866 2.84000 0.040369 -0.025776 -0.115872
8.94497 3.17673 2.84000 -0.040369 0.025776 -0.115872
14.57147 6.56866 1.42000 -0.040369 -0.025776 0.115872
14.57147 6.56866 2.84000 -0.040369 -0.025776 -0.115872
8.94497 3.17673 1.42000 -0.040369 0.025776 0.115872
7.93453 6.56866 1.42000 0.040369 -0.025776 0.115872
2.30803 3.17673 2.84000 0.040369 0.025776 -0.115872
12.46640 3.73446 0.71000 0.017681 0.057117 -0.111910
6.83990 6.01092 3.55000 0.017681 -0.057117 0.111910
10.03960 3.73446 3.55000 -0.017681 0.057117 0.111910
4.41310 6.01092 0.71000 -0.017681 -0.057117 -0.111910
4.41310 6.01092 3.55000 -0.017681 -0.057117 0.111910
10.03960 3.73446 0.71000 -0.017681 0.057117 -0.111910
6.83990 6.01092 0.71000 0.017681 -0.057117 -0.111910
12.46640 3.73446 3.55000 0.017681 0.057117 0.111910
11.25300 3.92665 1.42000 -0.000000 0.045044 0.103485
5.62650 5.81874 2.84000 -0.000000 -0.045044 -0.103485
11.25300 3.92665 2.84000 -0.000000 0.045044 -0.103485
5.62650 5.81874 1.42000 -0.000000 -0.045044 0.103485
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -401.0862644212 eV
energy without entropy= -401.0912497896 energy(sigma->0) = -401.08792621
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0063: real time 0.0063
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 55.8033: real time 55.8187
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 16.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.685 1.512 0.038 2.235
2 0.685 1.513 0.038 2.236
3 0.685 1.512 0.038 2.235
4 0.685 1.513 0.038 2.236
5 0.685 1.512 0.038 2.236
6 0.685 1.513 0.038 2.236
7 0.685 1.512 0.038 2.236
8 0.685 1.512 0.038 2.236
9 0.685 1.512 0.038 2.236
10 0.685 1.513 0.038 2.236
11 0.685 1.512 0.038 2.236
12 0.685 1.512 0.038 2.236
13 0.685 1.513 0.038 2.237
14 0.685 1.511 0.038 2.235
15 0.685 1.512 0.038 2.235
16 0.685 1.513 0.038 2.236
17 0.685 1.513 0.038 2.237
18 0.685 1.511 0.038 2.235
19 0.685 1.512 0.038 2.235
20 0.685 1.513 0.038 2.236
21 0.685 1.513 0.038 2.236
22 0.685 1.512 0.038 2.235
23 0.685 1.513 0.038 2.236
24 0.685 1.512 0.038 2.235
25 0.685 1.513 0.038 2.236
26 0.685 1.512 0.038 2.235
27 0.685 1.513 0.038 2.236
28 0.685 1.512 0.038 2.235
29 0.685 1.513 0.038 2.236
30 0.685 1.512 0.038 2.235
31 0.685 1.512 0.038 2.236
32 0.685 1.512 0.038 2.236
33 0.685 1.513 0.038 2.236
34 0.685 1.512 0.038 2.235
35 0.685 1.512 0.038 2.236
36 0.685 1.512 0.038 2.236
37 0.685 1.512 0.038 2.236
38 0.685 1.512 0.038 2.236
39 0.685 1.512 0.038 2.236
40 0.685 1.512 0.038 2.236
--------------------------------------------------
tot 27.41 60.49 1.53 89.43
total amount of memory used by VASP MPI-rank0 62454. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 9278. kBytes
fftplans : 851. kBytes
grid : 2582. kBytes
one-center: 122. kBytes
wavefun : 19621. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 58.774
User time (sec): 58.378
System time (sec): 0.396
Elapsed time (sec): 58.873
Maximum memory used (kb): 112152.
Average memory used (kb): 0.
Minor page faults: 12769
Major page faults: 74
Voluntary context switches: 162