vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.12.15 21:53:03
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Accurate
ENCUT = 500.000
IBRION = 2
NSW = 100
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.69 0.75 1.30
NPAR = 64
POTCAR: PAW_PBE La 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE W_sv 04Sep2015
-----------------------------------------------------------------------------
| |
| 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 La 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= 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
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= 3 read in
real space projection operators read in
non local Contribution for L= 3 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 8
number of lm-projection operators is LMMAX = 32
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE W_sv 04Sep2015
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
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> 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_PBE La 06Sep2000 :
energy of atom 1 EATOM= -865.9763
kinetic energy error for atom= 0.0011 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0138 (will be added to EATOM!!)
PAW_PBE W_sv 04Sep2015 :
energy of atom 3 EATOM=-1865.5791
kinetic energy error for atom= 0.0031 (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 0.524 0.262 0.000- 11 0.99 4 1.26 4 1.44 9 1.51 3 1.56 6 1.57 8 1.58 12 1.62
7 1.82 8 1.82 12 1.98 18 2.02 17 2.02 10 2.05 16 2.13 10 2.18
2 0.000 0.524 0.262- 10 0.85 12 1.17 14 1.37 15 1.43 3 1.49 13 1.51 7 1.63 7 1.86
15 1.88 3 1.92 14 1.95 11 2.02 5 2.02 9 2.11 13 2.15 6 2.16
3 0.262 0.000 0.524- 11 0.83 15 1.37 14 1.43 16 1.46 2 1.49 13 1.51 1 1.56 4 1.57
18 1.61 7 1.64 17 1.69 10 1.85 10 1.89 2 1.92 9 1.97 12 2.07
4 0.500 0.762 0.024- 8 0.89 1 1.26 11 1.35 12 1.42 1 1.44 6 1.56 3 1.57 9 1.86
9 1.89 16 1.93 7 2.02 11 2.03 10 2.12 10 2.12 18 2.16 17 2.18
5 0.024 0.500 0.762- 9 0.90 7 0.99 13 1.43 10 1.47 15 1.48 6 1.49 14 1.54 13 1.79
6 1.92 14 1.98 2 2.02 10 2.03 15 2.05 8 2.07 3 2.16 8 2.17
6 0.762 0.024 0.500- 8 1.17 13 1.43 10 1.46 17 1.47 14 1.48 5 1.49 15 1.54 18 1.55
4 1.56 7 1.57 1 1.57 16 1.70 5 1.92 7 1.93 9 2.05 12 2.11
7 0.961 0.237 0.500- 5 0.99 10 1.23 10 1.53 9 1.57 6 1.57 12 1.57 2 1.63 3 1.64
1 1.82 2 1.86 6 1.93 13 2.00 4 2.02 14 2.09 15 2.09 4 2.22
8 0.500 0.961 0.237- 4 0.89 6 1.17 9 1.53 17 1.53 1 1.58 18 1.59 16 1.63 18 1.71
17 1.79 1 1.82 16 1.98 5 2.07 13 2.16 5 2.17 3 2.17 14 2.36
9 0.237 0.500 0.961- 5 0.90 13 1.48 1 1.51 8 1.53 18 1.54 7 1.57 10 1.57 17 1.59
15 1.61 16 1.65 14 1.69 4 1.86 4 1.89 3 1.97 6 2.05 2 2.11
10 1.000 0.737 0.461- 2 0.85 7 1.23 6 1.46 5 1.47 7 1.53 12 1.55 9 1.57 3 1.85
3 1.89 13 2.01 5 2.03 1 2.05 4 2.12 4 2.12 14 2.18 1 2.18
11 0.461 1.000 0.737- 3 0.83 1 0.99 16 1.32 4 1.35 18 1.43 17 1.49 12 1.53 16 1.99
2 2.02 4 2.03 15 2.06 13 2.11 14 2.12 17 2.20 6 2.21 2 2.22
12 0.737 0.461 1.000- 2 1.17 16 1.31 17 1.40 4 1.42 18 1.46 14 1.50 11 1.53 10 1.55
7 1.57 15 1.58 1 1.62 13 1.75 1 1.98 3 2.07 6 2.11 6 2.15
13 0.040 0.020 0.000- 14 0.30 15 0.30 6 1.43 5 1.43 9 1.48 3 1.51 2 1.51 12 1.75
5 1.79 7 2.00 10 2.01 18 2.04 16 2.05 17 2.09 11 2.11 17 2.14
14 0.000 0.040 0.020- 15 0.11 13 0.30 2 1.37 3 1.43 6 1.48 12 1.50 5 1.54 9 1.69
2 1.95 17 1.97 5 1.98 18 2.07 16 2.09 7 2.09 11 2.12 16 2.14
15 0.020 0.000 0.040- 14 0.11 13 0.30 3 1.37 2 1.43 5 1.48 6 1.54 12 1.58 9 1.61
2 1.88 16 2.04 5 2.05 11 2.06 17 2.07 18 2.07 7 2.09 17 2.17
16 0.500 0.520 0.540- 17 0.30 18 0.30 12 1.31 11 1.32 3 1.46 8 1.63 9 1.65 6 1.70
4 1.93 8 1.98 11 1.99 15 2.04 13 2.05 14 2.09 1 2.13 14 2.14
17 0.540 0.500 0.520- 18 0.11 16 0.30 12 1.40 6 1.47 11 1.49 8 1.53 9 1.59 3 1.69
8 1.79 14 1.97 1 2.02 15 2.07 13 2.09 13 2.14 15 2.17 2 2.18
18 0.520 0.540 0.500- 17 0.11 16 0.30 11 1.43 12 1.46 9 1.54 6 1.55 8 1.59 3 1.61
8 1.71 1 2.02 13 2.04 14 2.07 15 2.07 4 2.16 14 2.17 15 2.18
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a base centered monoclinic cell.
ALAT = 6.2241511508
B/A-ratio = 0.9111207435
C/A-ratio = 0.4284416305
COS(beta) = -0.4220448493
Lattice vectors:
A1 = ( -2.8119921800, 0.5520676200, -3.0842930000)
A2 = ( -2.8119921900, -2.7275311400, 1.5421465000)
A3 = ( -0.0188156300, 2.1754635200, 1.5421465000)
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
base centered monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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
base centered monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 : 42.6660
direct lattice vectors reciprocal lattice vectors
5.623984370 2.175463520 1.542146500 0.177216984 -0.100958366 0.144581394
-0.018815630 2.175463520 1.542146500 -0.177216984 0.304915349 0.216148941
-2.811992190 -2.727531140 1.542146500 0.000000000 -0.203956983 0.287716489
length of vectors
6.224151151 2.666685467 4.210100002 0.250004461 0.413641867 0.352674395
position of ions in fractional coordinates (direct lattice)
0.524014000 0.262007000 0.000000000
0.000000000 0.524014000 0.262007000
0.262007000 1.000000000 0.524014000
0.500000000 0.762007000 0.024014000
0.024014000 0.500000000 0.762007000
0.762007000 0.024014000 0.500000000
0.960711000 0.237189000 0.499546000
0.499546000 0.960711000 0.237189000
0.237189000 0.499546000 0.960711000
0.999546000 0.737189000 0.460711000
0.460711000 0.999546000 0.737189000
0.737189000 0.460711000 0.999546000
0.040422000 0.020211000 0.000000000
0.000000000 0.040422000 0.020211000
0.020211000 1.000000000 0.040422000
0.500000000 0.520211000 0.540422000
0.540422000 0.500000000 0.520211000
0.520211000 0.540422000 0.500000000
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 6 6 6
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.029536164 -0.016826394 0.024096899 0.166666667 0.000000000 -0.000000000
-0.029536164 0.050819225 0.036024823 -0.000000000 0.166666667 0.000000000
0.000000000 -0.033992831 0.047952748 0.000000000 0.000000000 0.166666667
Length of vectors
0.041667410 0.068940311 0.058779066
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 112 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 -0.000000 -0.000000 2.000000
-0.166667 -0.000000 0.166667 2.000000
0.333333 -0.000000 -0.000000 2.000000
-0.333333 -0.000000 0.333333 2.000000
0.500000 -0.000000 -0.000000 1.000000
0.500000 -0.000000 0.500000 1.000000
0.000000 0.166667 0.000000 2.000000
0.166667 0.166667 0.000000 2.000000
-0.166667 -0.166667 0.166667 2.000000
0.333333 0.166667 0.000000 2.000000
-0.333333 -0.166667 0.333333 2.000000
0.500000 0.166667 0.000000 2.000000
0.500000 -0.166667 0.500000 2.000000
-0.333333 0.166667 0.000000 2.000000
0.333333 -0.166667 -0.333333 2.000000
-0.166667 0.166667 0.000000 2.000000
0.166667 -0.166667 -0.166667 2.000000
0.000000 0.333333 0.000000 2.000000
0.166667 0.333333 0.000000 2.000000
-0.166667 -0.333333 0.166667 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 -0.333333 0.333333 2.000000
0.500000 0.333333 0.000000 2.000000
0.500000 -0.333333 0.500000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.333333 -0.333333 -0.333333 2.000000
-0.166667 0.333333 0.000000 2.000000
0.166667 -0.333333 -0.166667 2.000000
0.000000 0.500000 0.000000 1.000000
0.166667 0.500000 0.000000 2.000000
-0.166667 0.500000 0.166667 2.000000
0.333333 0.500000 0.000000 2.000000
-0.333333 0.500000 0.333333 2.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.500000 0.500000 1.000000
-0.000000 -0.000000 0.166667 2.000000
0.166667 -0.000000 0.166667 2.000000
-0.166667 0.000000 0.333333 2.000000
0.333333 -0.000000 0.166667 2.000000
-0.333333 -0.000000 0.500000 2.000000
0.500000 -0.000000 0.166667 2.000000
0.500000 0.000000 -0.333333 2.000000
-0.333333 -0.000000 0.166667 2.000000
0.000000 0.166667 0.166667 2.000000
-0.000000 -0.166667 0.166667 2.000000
0.166667 0.166667 0.166667 2.000000
-0.166667 -0.166667 0.333333 2.000000
0.333333 0.166667 0.166667 2.000000
-0.333333 -0.166667 0.500000 2.000000
0.500000 0.166667 0.166667 2.000000
0.500000 -0.166667 -0.333333 2.000000
-0.333333 0.166667 0.166667 2.000000
0.000000 0.333333 0.166667 2.000000
-0.000000 -0.333333 0.166667 2.000000
0.166667 0.333333 0.166667 2.000000
-0.166667 -0.333333 0.333333 2.000000
0.333333 0.333333 0.166667 2.000000
-0.333333 -0.333333 0.500000 2.000000
0.500000 0.333333 0.166667 2.000000
0.500000 -0.333333 -0.333333 2.000000
-0.333333 0.333333 0.166667 2.000000
0.000000 0.500000 0.166667 2.000000
0.166667 0.500000 0.166667 2.000000
-0.166667 0.500000 0.333333 2.000000
0.333333 0.500000 0.166667 2.000000
-0.333333 0.500000 0.500000 2.000000
0.500000 0.500000 0.166667 2.000000
0.500000 0.500000 -0.333333 2.000000
-0.333333 0.500000 0.166667 2.000000
0.166667 -0.333333 0.166667 2.000000
-0.166667 0.333333 0.333333 2.000000
0.333333 -0.333333 0.166667 2.000000
-0.333333 0.333333 0.500000 2.000000
0.500000 -0.333333 0.166667 2.000000
0.500000 0.333333 -0.333333 2.000000
-0.333333 -0.333333 0.166667 2.000000
0.166667 -0.166667 0.166667 2.000000
-0.166667 0.166667 0.333333 2.000000
0.333333 -0.166667 0.166667 2.000000
-0.333333 0.166667 0.500000 2.000000
0.500000 -0.166667 0.166667 2.000000
0.500000 0.166667 -0.333333 2.000000
-0.333333 -0.166667 0.166667 2.000000
-0.000000 -0.000000 0.333333 2.000000
0.166667 -0.000000 0.333333 2.000000
-0.166667 -0.000000 0.500000 2.000000
0.333333 -0.000000 0.333333 2.000000
0.000000 0.166667 0.333333 2.000000
-0.000000 -0.166667 0.333333 2.000000
0.166667 0.166667 0.333333 2.000000
-0.166667 -0.166667 0.500000 2.000000
0.333333 0.166667 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
-0.000000 -0.333333 0.333333 2.000000
0.166667 0.333333 0.333333 2.000000
-0.166667 -0.333333 0.500000 2.000000
0.333333 0.333333 0.333333 2.000000
0.000000 0.500000 0.333333 2.000000
0.166667 0.500000 0.333333 2.000000
-0.166667 0.500000 0.500000 2.000000
0.333333 0.500000 0.333333 2.000000
0.166667 -0.333333 0.333333 2.000000
-0.166667 0.333333 0.500000 2.000000
0.333333 -0.333333 0.333333 2.000000
0.166667 -0.166667 0.333333 2.000000
-0.166667 0.166667 0.500000 2.000000
0.333333 -0.166667 0.333333 2.000000
-0.000000 -0.000000 0.500000 1.000000
-0.000000 0.166667 0.500000 2.000000
0.000000 0.333333 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.029536 -0.016826 0.024097 2.000000
-0.029536 -0.017166 0.023856 2.000000
0.059072 -0.033653 0.048194 2.000000
-0.059072 -0.034333 0.047712 2.000000
0.088608 -0.050479 0.072291 1.000000
0.088608 -0.152458 0.216149 1.000000
-0.029536 0.050819 0.036025 2.000000
0.000000 0.033993 0.060122 2.000000
0.000000 -0.067986 -0.012169 2.000000
0.029536 0.017166 0.084219 2.000000
-0.029536 -0.085152 0.011687 2.000000
0.059072 0.000340 0.108316 2.000000
0.118145 -0.203277 0.180124 2.000000
-0.088608 0.084472 -0.012169 2.000000
0.088608 -0.016486 -0.083737 2.000000
-0.059072 0.067646 0.011928 2.000000
0.059072 -0.033653 -0.059881 2.000000
-0.059072 0.101638 0.072050 2.000000
-0.029536 0.084812 0.096147 2.000000
0.029536 -0.118805 -0.048194 2.000000
0.000000 0.067986 0.120243 2.000000
0.000000 -0.135971 -0.024338 2.000000
0.029536 0.051159 0.144340 2.000000
0.147681 -0.254096 0.144099 2.000000
-0.118145 0.135291 0.023856 2.000000
0.118145 -0.067306 -0.119761 2.000000
-0.088608 0.118465 0.047953 2.000000
0.088608 -0.084472 -0.095905 2.000000
-0.088608 0.152458 0.108074 1.000000
-0.059072 0.135631 0.132171 2.000000
-0.118145 0.135291 0.131930 2.000000
-0.029536 0.118805 0.156268 2.000000
-0.147681 0.118125 0.155786 2.000000
0.000000 0.101978 0.180365 1.000000
0.000000 -0.000000 0.324223 1.000000
0.000000 -0.033993 0.047953 2.000000
0.029536 -0.050819 0.072050 2.000000
-0.029536 -0.051159 0.071809 2.000000
0.059072 -0.067646 0.096147 2.000000
-0.059072 -0.068326 0.095664 2.000000
0.088608 -0.084472 0.120243 2.000000
0.088608 0.017506 -0.023615 2.000000
-0.059072 -0.000340 -0.000241 2.000000
-0.029536 0.016826 0.083978 2.000000
0.029536 -0.084812 0.011928 2.000000
0.000000 -0.000000 0.108074 2.000000
0.000000 -0.101978 0.035784 2.000000
0.029536 -0.016826 0.132171 2.000000
-0.029536 -0.119145 0.059640 2.000000
0.059072 -0.033653 0.156268 2.000000
0.118145 -0.033313 -0.059640 2.000000
-0.088608 0.050479 0.035784 2.000000
-0.059072 0.067646 0.120002 2.000000
0.059072 -0.135631 -0.024097 2.000000
-0.029536 0.050819 0.144099 2.000000
0.029536 -0.152798 -0.000241 2.000000
0.000000 0.033993 0.168196 2.000000
0.000000 -0.169964 0.023615 2.000000
0.029536 0.017166 0.192293 2.000000
0.147681 -0.084132 -0.095664 2.000000
-0.118145 0.101298 0.071809 2.000000
-0.088608 0.118465 0.156027 2.000000
-0.059072 0.101638 0.180124 2.000000
-0.118145 0.101298 0.179883 2.000000
-0.029536 0.084812 0.204221 2.000000
-0.147681 0.084132 0.203739 2.000000
0.000000 0.067986 0.228318 2.000000
0.000000 0.169964 0.084460 2.000000
-0.147681 0.152118 0.107833 2.000000
0.088608 -0.152458 0.000000 2.000000
-0.088608 0.050479 0.143858 2.000000
0.118145 -0.169284 0.024097 2.000000
-0.118145 0.033313 0.167714 2.000000
0.147681 -0.186110 0.048194 2.000000
0.029536 0.119145 0.048435 2.000000
0.000000 -0.101978 -0.072291 2.000000
0.059072 -0.101638 0.036025 2.000000
-0.059072 -0.000340 0.107833 2.000000
0.088608 -0.118465 0.060122 2.000000
-0.088608 -0.017506 0.131689 2.000000
0.118145 -0.135291 0.084219 2.000000
0.059072 0.068326 0.012410 2.000000
-0.029536 -0.051159 -0.036266 2.000000
0.000000 -0.067986 0.095905 2.000000
0.029536 -0.084812 0.120002 2.000000
-0.029536 -0.085152 0.119761 2.000000
0.059072 -0.101638 0.144099 2.000000
-0.029536 -0.017166 0.131930 2.000000
0.029536 -0.118805 0.059881 2.000000
0.000000 -0.033993 0.156027 2.000000
0.000000 -0.135971 0.083737 2.000000
0.029536 -0.050819 0.180124 2.000000
-0.059072 0.033653 0.167955 2.000000
0.059072 -0.169624 0.023856 2.000000
-0.029536 0.016826 0.192052 2.000000
0.029536 -0.186791 0.047712 2.000000
0.000000 -0.000000 0.216149 2.000000
-0.088608 0.084472 0.203980 2.000000
-0.059072 0.067646 0.228077 2.000000
-0.118145 0.067306 0.227836 2.000000
-0.029536 0.050819 0.252174 2.000000
0.088608 -0.186451 0.047953 2.000000
-0.088608 0.016486 0.191811 2.000000
0.118145 -0.203277 0.072050 2.000000
0.059072 -0.135631 0.083978 2.000000
-0.059072 -0.034333 0.155786 2.000000
0.088608 -0.152458 0.108074 2.000000
0.000000 -0.101978 0.143858 1.000000
-0.029536 -0.051159 0.179883 2.000000
-0.059072 -0.000340 0.215908 2.000000
-0.088608 0.050479 0.251933 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 112 k-points in BZ NKDIM = 112 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 8 non local SUM 2l+1 LMDIM = 32
total plane-waves NPLWV = 30720
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 41294
dimension x,y,z NGX = 48 NGY = 20 NGZ = 32
dimension x,y,z NGXF= 96 NGYF= 40 NGZF= 64
support grid NGXF= 96 NGYF= 40 NGZF= 64
ions per type = 6 6 6
NGX,Y,Z is equivalent to a cutoff of 12.82, 12.47, 12.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.64, 24.94, 25.27 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 500.0 eV 36.75 Ry 6.06 a.u. 11.35 4.86 7.68*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 627.1 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 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 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= -0.885E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 138.90 14.00183.85
Ionic Valenz
ZVAL = 11.00 5.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.69 0.75 1.30
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 180.0000 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 = 0; SIGMA = 0.05 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.20E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 2.37 16.00
Fermi-wavevector in a.u.,A,eV,Ry = 2.645281 4.998856 95.206903 6.997510
Thomas-Fermi vector in A = 3.468085
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 38
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 42.67
direct lattice vectors reciprocal lattice vectors
5.623984370 2.175463520 1.542146500 0.177216984 -0.100958366 0.144581394
-0.018815630 2.175463520 1.542146500 -0.177216984 0.304915349 0.216148941
-2.811992190 -2.727531140 1.542146500 0.000000000 -0.203956983 0.287716489
length of vectors
6.224151151 2.666685467 4.210100002 0.250004461 0.413641867 0.352674395
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.005
0.02953616 -0.01682639 0.02409690 0.009
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0.05907233 -0.03365279 0.04819380 0.009
-0.05907233 -0.03433287 0.04771170 0.009
0.08860849 -0.05047918 0.07229070 0.005
0.08860849 -0.15245767 0.21614894 0.005
-0.02953616 0.05081922 0.03602482 0.009
0.00000000 0.03399283 0.06012172 0.009
0.00000000 -0.06798566 -0.01216897 0.009
0.02953616 0.01716644 0.08421862 0.009
-0.02953616 -0.08515210 0.01168687 0.009
0.05907233 0.00034004 0.10831552 0.009
0.11814466 -0.20327690 0.18012412 0.009
-0.08860849 0.08447201 -0.01216897 0.009
0.08860849 -0.01648635 -0.08373652 0.009
-0.05907233 0.06764562 0.01192792 0.009
0.05907233 -0.03365279 -0.05988067 0.009
-0.05907233 0.10163845 0.07204965 0.009
-0.02953616 0.08481206 0.09614655 0.009
0.02953616 -0.11880489 -0.04819380 0.009
0.00000000 0.06798566 0.12024344 0.009
0.00000000 -0.13597132 -0.02433795 0.009
0.02953616 0.05115927 0.14434034 0.009
0.14768082 -0.25409612 0.14409929 0.009
-0.11814466 0.13529124 0.02385585 0.009
0.11814466 -0.06730558 -0.11976135 0.009
-0.08860849 0.11846484 0.04795275 0.009
0.08860849 -0.08447201 -0.09590550 0.009
-0.08860849 0.15245767 0.10807447 0.005
-0.05907233 0.13563128 0.13217137 0.009
-0.11814466 0.13529124 0.13193032 0.009
-0.02953616 0.11880489 0.15626827 0.009
-0.14768082 0.11812480 0.15578617 0.009
0.00000000 0.10197849 0.18036517 0.005
0.00000000 -0.00000000 0.32422341 0.005
0.00000000 -0.03399283 0.04795275 0.009
0.02953616 -0.05081922 0.07204965 0.009
-0.02953616 -0.05115927 0.07180860 0.009
0.05907233 -0.06764562 0.09614655 0.009
-0.05907233 -0.06832570 0.09566445 0.009
0.08860849 -0.08447201 0.12024345 0.009
0.08860849 0.01750648 -0.02361480 0.009
-0.05907233 -0.00034004 -0.00024105 0.009
-0.02953616 0.01682639 0.08397757 0.009
0.02953616 -0.08481206 0.01192792 0.009
0.00000000 -0.00000000 0.10807447 0.009
0.00000000 -0.10197849 0.03578377 0.009
0.02953616 -0.01682639 0.13217137 0.009
-0.02953616 -0.11914493 0.05963962 0.009
0.05907233 -0.03365279 0.15626827 0.009
0.11814466 -0.03331275 -0.05963962 0.009
-0.08860849 0.05047918 0.03578377 0.009
-0.05907233 0.06764562 0.12000240 0.009
0.05907233 -0.13563128 -0.02409690 0.009
-0.02953616 0.05081922 0.14409929 0.009
0.02953616 -0.15279772 -0.00024105 0.009
0.00000000 0.03399283 0.16819619 0.009
0.00000000 -0.16996415 0.02361480 0.009
0.02953616 0.01716644 0.19229309 0.009
0.14768082 -0.08413197 -0.09566445 0.009
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-0.05907233 0.10163845 0.18012412 0.009
-0.11814466 0.10129841 0.17988307 0.009
-0.02953616 0.08481206 0.20422102 0.009
-0.14768082 0.08413197 0.20373892 0.009
0.00000000 0.06798566 0.22831792 0.009
0.00000000 0.16996415 0.08445967 0.009
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0.08860849 -0.15245767 0.00000000 0.009
-0.08860849 0.05047918 0.14385824 0.009
0.11814466 -0.16928407 0.02409690 0.009
-0.11814466 0.03331275 0.16771409 0.009
0.14768082 -0.18611046 0.04819380 0.009
0.02953616 0.11914493 0.04843485 0.009
0.00000000 -0.10197849 -0.07229070 0.009
0.05907233 -0.10163845 0.03602482 0.009
-0.05907233 -0.00034004 0.10783342 0.009
0.08860849 -0.11846484 0.06012172 0.009
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0.11814466 -0.13529124 0.08421862 0.009
0.05907233 0.06832570 0.01241002 0.009
-0.02953616 -0.05115927 -0.03626587 0.009
0.00000000 -0.06798566 0.09590550 0.009
0.02953616 -0.08481206 0.12000240 0.009
-0.02953616 -0.08515210 0.11976135 0.009
0.05907233 -0.10163845 0.14409929 0.009
-0.02953616 -0.01716644 0.13193032 0.009
0.02953616 -0.11880489 0.05988067 0.009
0.00000000 -0.03399283 0.15602722 0.009
0.00000000 -0.13597132 0.08373652 0.009
0.02953616 -0.05081922 0.18012412 0.009
-0.05907233 0.03365279 0.16795514 0.009
0.05907233 -0.16962411 0.02385585 0.009
-0.02953616 0.01682639 0.19205204 0.009
0.02953616 -0.18679055 0.04771170 0.009
0.00000000 -0.00000000 0.21614894 0.009
-0.08860849 0.08447201 0.20397997 0.009
-0.05907233 0.06764562 0.22807687 0.009
-0.11814466 0.06730558 0.22783582 0.009
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0.08860849 -0.18645050 0.04795275 0.009
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0.11814466 -0.20327690 0.07204965 0.009
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0.08860849 -0.15245767 0.10807447 0.009
0.00000000 -0.10197849 0.14385824 0.005
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-0.08860849 0.05047918 0.25193272 0.005
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.005
0.16666667 -0.00000000 -0.00000000 0.009
-0.16666667 -0.00000000 0.16666667 0.009
0.33333333 -0.00000000 -0.00000000 0.009
-0.33333333 -0.00000000 0.33333333 0.009
0.50000000 -0.00000000 -0.00000000 0.005
0.50000000 -0.00000000 0.50000000 0.005
0.00000000 0.16666667 0.00000000 0.009
0.16666667 0.16666667 0.00000000 0.009
-0.16666667 -0.16666667 0.16666667 0.009
0.33333333 0.16666667 0.00000000 0.009
-0.33333333 -0.16666667 0.33333333 0.009
0.50000000 0.16666667 0.00000000 0.009
0.50000000 -0.16666667 0.50000000 0.009
-0.33333333 0.16666667 0.00000000 0.009
0.33333333 -0.16666667 -0.33333333 0.009
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0.16666667 -0.16666667 -0.16666667 0.009
0.00000000 0.33333333 0.00000000 0.009
0.16666667 0.33333333 0.00000000 0.009
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0.33333333 0.33333333 0.00000000 0.009
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0.50000000 0.33333333 0.00000000 0.009
0.50000000 -0.33333333 0.50000000 0.009
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0.33333333 -0.33333333 -0.33333333 0.009
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0.16666667 -0.33333333 -0.16666667 0.009
0.00000000 0.50000000 0.00000000 0.005
0.16666667 0.50000000 0.00000000 0.009
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0.33333333 0.50000000 0.00000000 0.009
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0.50000000 0.50000000 0.00000000 0.005
0.50000000 0.50000000 0.50000000 0.005
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0.16666667 -0.00000000 0.16666667 0.009
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0.33333333 -0.00000000 0.16666667 0.009
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0.50000000 -0.00000000 0.16666667 0.009
0.50000000 0.00000000 -0.33333333 0.009
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0.00000000 0.16666667 0.16666667 0.009
-0.00000000 -0.16666667 0.16666667 0.009
0.16666667 0.16666667 0.16666667 0.009
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0.33333333 0.16666667 0.16666667 0.009
-0.33333333 -0.16666667 0.50000000 0.009
0.50000000 0.16666667 0.16666667 0.009
0.50000000 -0.16666667 -0.33333333 0.009
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0.00000000 0.33333333 0.16666667 0.009
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0.16666667 0.33333333 0.16666667 0.009
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0.33333333 0.33333333 0.16666667 0.009
-0.33333333 -0.33333333 0.50000000 0.009
0.50000000 0.33333333 0.16666667 0.009
0.50000000 -0.33333333 -0.33333333 0.009
-0.33333333 0.33333333 0.16666667 0.009
0.00000000 0.50000000 0.16666667 0.009
0.16666667 0.50000000 0.16666667 0.009
-0.16666667 0.50000000 0.33333333 0.009
0.33333333 0.50000000 0.16666667 0.009
-0.33333333 0.50000000 0.50000000 0.009
0.50000000 0.50000000 0.16666667 0.009
0.50000000 0.50000000 -0.33333333 0.009
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0.16666667 -0.33333333 0.16666667 0.009
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0.33333333 -0.33333333 0.16666667 0.009
-0.33333333 0.33333333 0.50000000 0.009
0.50000000 -0.33333333 0.16666667 0.009
0.50000000 0.33333333 -0.33333333 0.009
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0.16666667 -0.16666667 0.16666667 0.009
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0.33333333 -0.16666667 0.16666667 0.009
-0.33333333 0.16666667 0.50000000 0.009
0.50000000 -0.16666667 0.16666667 0.009
0.50000000 0.16666667 -0.33333333 0.009
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0.16666667 -0.00000000 0.33333333 0.009
-0.16666667 -0.00000000 0.50000000 0.009
0.33333333 -0.00000000 0.33333333 0.009
0.00000000 0.16666667 0.33333333 0.009
-0.00000000 -0.16666667 0.33333333 0.009
0.16666667 0.16666667 0.33333333 0.009
-0.16666667 -0.16666667 0.50000000 0.009
0.33333333 0.16666667 0.33333333 0.009
0.00000000 0.33333333 0.33333333 0.009
-0.00000000 -0.33333333 0.33333333 0.009
0.16666667 0.33333333 0.33333333 0.009
-0.16666667 -0.33333333 0.50000000 0.009
0.33333333 0.33333333 0.33333333 0.009
0.00000000 0.50000000 0.33333333 0.009
0.16666667 0.50000000 0.33333333 0.009
-0.16666667 0.50000000 0.50000000 0.009
0.33333333 0.50000000 0.33333333 0.009
0.16666667 -0.33333333 0.33333333 0.009
-0.16666667 0.33333333 0.50000000 0.009
0.33333333 -0.33333333 0.33333333 0.009
0.16666667 -0.16666667 0.33333333 0.009
-0.16666667 0.16666667 0.50000000 0.009
0.33333333 -0.16666667 0.33333333 0.009
-0.00000000 -0.00000000 0.50000000 0.005
-0.00000000 0.16666667 0.50000000 0.009
0.00000000 0.33333333 0.50000000 0.009
0.00000000 0.50000000 0.50000000 0.005
position of ions in fractional coordinates (direct lattice)
0.52401400 0.26200700 0.00000000
0.00000000 0.52401400 0.26200700
0.26200700 0.00000000 0.52401400
0.50000000 0.76200700 0.02401400
0.02401400 0.50000000 0.76200700
0.76200700 0.02401400 0.50000000
0.96071100 0.23718900 0.49954600
0.49954600 0.96071100 0.23718900
0.23718900 0.49954600 0.96071100
0.99954600 0.73718900 0.46071100
0.46071100 0.99954600 0.73718900
0.73718900 0.46071100 0.99954600
0.04042200 0.02021100 0.00000000
0.00000000 0.04042200 0.02021100
0.02021100 0.00000000 0.04042200
0.50000000 0.52021100 0.54042200
0.54042200 0.50000000 0.52021100
0.52021100 0.54042200 0.50000000
position of ions in cartesian coordinates (Angst):
2.94211672 1.70996001 1.21215953
-0.74662129 0.42534109 1.21215953
-0.00000000 -0.85927783 1.21215953
2.73012736 2.67995126 1.98323278
-2.01711119 -0.93842448 1.98323278
2.87906752 0.34619444 1.98323278
3.99384134 1.24346048 2.61771041
2.12438890 2.52979545 2.61771041
-1.37696387 -1.01762905 2.61771041
4.31204467 2.52160004 3.38878366
0.49925466 1.16602988 3.38878366
1.32655530 -0.12030509 3.38878366
0.22695241 0.13190488 0.09350497
-0.05759374 0.03281045 0.09350497
-0.00000000 -0.06628397 0.09350497
1.28254164 0.74541398 2.40672472
1.56708780 0.84450840 2.40672472
1.50949406 0.94360283 2.40672472
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1109
k-point 2 : 0.1667-0.0000-0.0000 plane waves: 1090
k-point 3 : -0.1667-0.0000 0.1667 plane waves: 1090
k-point 4 : 0.3333-0.0000-0.0000 plane waves: 1076
k-point 5 : -0.3333-0.0000 0.3333 plane waves: 1076
k-point 6 : 0.5000-0.0000-0.0000 plane waves: 1078
k-point 7 : 0.5000-0.0000 0.5000 plane waves: 1078
k-point 8 : 0.0000 0.1667 0.0000 plane waves: 1092
k-point 9 : 0.1667 0.1667 0.0000 plane waves: 1089
k-point 10 : -0.1667-0.1667 0.1667 plane waves: 1089
k-point 11 : 0.3333 0.1667 0.0000 plane waves: 1078
k-point 12 : -0.3333-0.1667 0.3333 plane waves: 1078
k-point 13 : 0.5000 0.1667 0.0000 plane waves: 1080
k-point 14 : 0.5000-0.1667 0.5000 plane waves: 1080
k-point 15 : -0.3333 0.1667 0.0000 plane waves: 1073
k-point 16 : 0.3333-0.1667-0.3333 plane waves: 1073
k-point 17 : -0.1667 0.1667 0.0000 plane waves: 1079
k-point 18 : 0.1667-0.1667-0.1667 plane waves: 1079
k-point 19 : 0.0000 0.3333 0.0000 plane waves: 1084
k-point 20 : 0.1667 0.3333 0.0000 plane waves: 1088
k-point 21 : -0.1667-0.3333 0.1667 plane waves: 1088
k-point 22 : 0.3333 0.3333 0.0000 plane waves: 1081
k-point 23 : -0.3333-0.3333 0.3333 plane waves: 1081
k-point 24 : 0.5000 0.3333 0.0000 plane waves: 1085
k-point 25 : 0.5000-0.3333 0.5000 plane waves: 1085
k-point 26 : -0.3333 0.3333 0.0000 plane waves: 1089
k-point 27 : 0.3333-0.3333-0.3333 plane waves: 1089
k-point 28 : -0.1667 0.3333 0.0000 plane waves: 1087
k-point 29 : 0.1667-0.3333-0.1667 plane waves: 1087
k-point 30 : 0.0000 0.5000 0.0000 plane waves: 1088
k-point 31 : 0.1667 0.5000 0.0000 plane waves: 1088
k-point 32 : -0.1667 0.5000 0.1667 plane waves: 1088
k-point 33 : 0.3333 0.5000 0.0000 plane waves: 1084
k-point 34 : -0.3333 0.5000 0.3333 plane waves: 1084
k-point 35 : 0.5000 0.5000 0.0000 plane waves: 1082
k-point 36 : 0.5000 0.5000 0.5000 plane waves: 1082
k-point 37 : -0.0000-0.0000 0.1667 plane waves: 1083
k-point 38 : 0.1667-0.0000 0.1667 plane waves: 1072
k-point 39 : -0.1667 0.0000 0.3333 plane waves: 1072
k-point 40 : 0.3333-0.0000 0.1667 plane waves: 1087
k-point 41 : -0.3333-0.0000 0.5000 plane waves: 1087
k-point 42 : 0.5000-0.0000 0.1667 plane waves: 1071
k-point 43 : 0.5000 0.0000-0.3333 plane waves: 1071
k-point 44 : -0.3333-0.0000 0.1667 plane waves: 1088
k-point 45 : 0.0000 0.1667 0.1667 plane waves: 1078
k-point 46 : -0.0000-0.1667 0.1667 plane waves: 1078
k-point 47 : 0.1667 0.1667 0.1667 plane waves: 1080
k-point 48 : -0.1667-0.1667 0.3333 plane waves: 1080
k-point 49 : 0.3333 0.1667 0.1667 plane waves: 1078
k-point 50 : -0.3333-0.1667 0.5000 plane waves: 1078
k-point 51 : 0.5000 0.1667 0.1667 plane waves: 1078
k-point 52 : 0.5000-0.1667-0.3333 plane waves: 1078
k-point 53 : -0.3333 0.1667 0.1667 plane waves: 1081
k-point 54 : 0.0000 0.3333 0.1667 plane waves: 1085
k-point 55 : -0.0000-0.3333 0.1667 plane waves: 1085
k-point 56 : 0.1667 0.3333 0.1667 plane waves: 1088
k-point 57 : -0.1667-0.3333 0.3333 plane waves: 1088
k-point 58 : 0.3333 0.3333 0.1667 plane waves: 1085
k-point 59 : -0.3333-0.3333 0.5000 plane waves: 1085
k-point 60 : 0.5000 0.3333 0.1667 plane waves: 1086
k-point 61 : 0.5000-0.3333-0.3333 plane waves: 1086
k-point 62 : -0.3333 0.3333 0.1667 plane waves: 1084
k-point 63 : 0.0000 0.5000 0.1667 plane waves: 1096
k-point 64 : 0.1667 0.5000 0.1667 plane waves: 1091
k-point 65 : -0.1667 0.5000 0.3333 plane waves: 1091
k-point 66 : 0.3333 0.5000 0.1667 plane waves: 1084
k-point 67 : -0.3333 0.5000 0.5000 plane waves: 1084
k-point 68 : 0.5000 0.5000 0.1667 plane waves: 1086
k-point 69 : 0.5000 0.5000-0.3333 plane waves: 1086
k-point 70 : -0.3333 0.5000 0.1667 plane waves: 1084
k-point 71 : 0.1667-0.3333 0.1667 plane waves: 1096
k-point 72 : -0.1667 0.3333 0.3333 plane waves: 1096
k-point 73 : 0.3333-0.3333 0.1667 plane waves: 1080
k-point 74 : -0.3333 0.3333 0.5000 plane waves: 1080
k-point 75 : 0.5000-0.3333 0.1667 plane waves: 1086
k-point 76 : 0.5000 0.3333-0.3333 plane waves: 1086
k-point 77 : -0.3333-0.3333 0.1667 plane waves: 1099
k-point 78 : 0.1667-0.1667 0.1667 plane waves: 1075
k-point 79 : -0.1667 0.1667 0.3333 plane waves: 1075
k-point 80 : 0.3333-0.1667 0.1667 plane waves: 1078
k-point 81 : -0.3333 0.1667 0.5000 plane waves: 1078
k-point 82 : 0.5000-0.1667 0.1667 plane waves: 1080
k-point 83 : 0.5000 0.1667-0.3333 plane waves: 1080
k-point 84 : -0.3333-0.1667 0.1667 plane waves: 1085
k-point 85 : -0.0000-0.0000 0.3333 plane waves: 1068
k-point 86 : 0.1667-0.0000 0.3333 plane waves: 1078
k-point 87 : -0.1667-0.0000 0.5000 plane waves: 1078
k-point 88 : 0.3333-0.0000 0.3333 plane waves: 1068
k-point 89 : 0.0000 0.1667 0.3333 plane waves: 1074
k-point 90 : -0.0000-0.1667 0.3333 plane waves: 1074
k-point 91 : 0.1667 0.1667 0.3333 plane waves: 1081
k-point 92 : -0.1667-0.1667 0.5000 plane waves: 1081
k-point 93 : 0.3333 0.1667 0.3333 plane waves: 1078
k-point 94 : 0.0000 0.3333 0.3333 plane waves: 1090
k-point 95 : -0.0000-0.3333 0.3333 plane waves: 1090
k-point 96 : 0.1667 0.3333 0.3333 plane waves: 1084
k-point 97 : -0.1667-0.3333 0.5000 plane waves: 1084
k-point 98 : 0.3333 0.3333 0.3333 plane waves: 1080
k-point 99 : 0.0000 0.5000 0.3333 plane waves: 1090
k-point 100 : 0.1667 0.5000 0.3333 plane waves: 1083
k-point 101 : -0.1667 0.5000 0.5000 plane waves: 1083
k-point 102 : 0.3333 0.5000 0.3333 plane waves: 1089
k-point 103 : 0.1667-0.3333 0.3333 plane waves: 1086
k-point 104 : -0.1667 0.3333 0.5000 plane waves: 1086
k-point 105 : 0.3333-0.3333 0.3333 plane waves: 1081
k-point 106 : 0.1667-0.1667 0.3333 plane waves: 1080
k-point 107 : -0.1667 0.1667 0.5000 plane waves: 1080
k-point 108 : 0.3333-0.1667 0.3333 plane waves: 1087
k-point 109 : -0.0000-0.0000 0.5000 plane waves: 1072
k-point 110 : -0.0000 0.1667 0.5000 plane waves: 1085
k-point 111 : 0.0000 0.3333 0.5000 plane waves: 1085
k-point 112 : 0.0000 0.5000 0.5000 plane waves: 1080
maximum and minimum number of plane-waves per node : 1109 1068
maximum number of plane-waves: 1109
maximum index in each direction:
IXMAX= 11 IYMAX= 5 IZMAX= 8
IXMIN= -11 IYMIN= -5 IZMIN= -8
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
NGX is ok and might be reduce to 48
WARNING: aliasing errors must be expected set NGY to 24 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 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 137700. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 99422. kBytes
fftplans : 310. kBytes
grid : 1579. kBytes
one-center: 884. kBytes
wavefun : 5505. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 9 NGZ = 15
(NGX = 96 NGY = 40 NGZ = 64)
gives a total of 3105 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 180.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1195 (set IRDMAX)
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Orbital orthonormalization failed in the inversion of matrix |
| LAPACK: Routine ZPOTRF failed! kpoint: 1 spin: 1 |
| |
| Possible solutions for this issue are: |
| - Please check whether the atoms are too close to each other. |
| - Decreasing POTIM might help during relaxations or MDs. |
| - Deleting CHGCAR or WAVECAR if incompatible with the structure. |
| - Try calculating without symmetrizing (ISYM = 0 or ISYM = -1). |
| - As last resort: using a different PAW for some of the atoms. |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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