vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.09.10 22:52:54
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Mo_sv 02Feb2006
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
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) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real-space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore, set LREAL=.FALSE. in the INCAR file. |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.129 3.559 0.15E-04 0.17E-04 0.57E-07
0 9 10.129 20.730 0.48E-04 0.15E-04 0.66E-07
1 9 10.129 3.279 0.16E-05 0.10E-04 0.27E-07
1 9 10.129 4.693 0.32E-03 0.57E-04 0.21E-06
2 9 10.129 67.616 0.48E-03 0.12E-03 0.44E-06
2 9 10.129 62.420 0.48E-03 0.12E-03 0.45E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.0181 (will be added to EATOM!!)
POSCAR: (Mo25Si64N16O16)3 MoSi2 +Si3N2O2
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 0.000 0.000 0.000-
LATTYP: Found a body centered cubic cell.
ALAT = 3.1470001000
Lattice vectors:
A1 = ( -1.5735000500, -1.5735000500, 1.5735000500)
A2 = ( -1.5735000500, 1.5735000500, -1.5735000500)
A3 = ( 1.5735000500, -1.5735000500, -1.5735000500)
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
body centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
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
body centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 15.5833
direct lattice vectors reciprocal lattice vectors
-1.573500050 -1.573500050 1.573500050 -0.317762939 -0.317762939 0.000000000
-1.573500050 1.573500050 -1.573500050 -0.317762939 0.000000000 -0.317762939
1.573500050 -1.573500050 -1.573500050 0.000000000 -0.317762939 -0.317762939
length of vectors
2.725382032 2.725382032 2.725382032 0.449384658 0.449384658 0.449384658
position of ions in fractional coordinates (direct lattice)
0.000000000 0.000000000 0.000000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
----------------------------------------------------------------------------------------
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 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
4 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
5 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
6 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
7 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
10 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
11 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
12 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
13 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
16 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
17 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
18 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
19 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
22 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
25 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
26 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
27 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
28 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
29 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
30 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
31 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
32 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
33 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
34 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
35 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
36 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
37 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
38 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
41 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
42 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
43 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
44 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
45 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
46 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
TETIRR: Found 3891 inequivalent tetrahedra from 20250
Subroutine IBZKPT returns following result:
===========================================
Found 120 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.066667 0.000000 0.000000 12.000000
0.133333 0.000000 0.000000 12.000000
0.200000 0.000000 0.000000 12.000000
0.266667 0.000000 0.000000 12.000000
0.333333 0.000000 0.000000 12.000000
0.400000 0.000000 0.000000 12.000000
0.466667 0.000000 0.000000 12.000000
0.066667 0.066667 0.000000 24.000000
0.133333 0.066667 0.000000 48.000000
0.200000 0.066667 -0.000000 48.000000
0.266667 0.066667 0.000000 48.000000
0.333333 0.066667 -0.000000 48.000000
0.400000 0.066667 0.000000 48.000000
0.466667 0.066667 -0.000000 24.000000
0.133333 0.133333 0.000000 24.000000
0.200000 0.133333 0.000000 48.000000
0.266667 0.133333 0.000000 48.000000
0.333333 0.133333 -0.000000 48.000000
0.400000 0.133333 0.000000 48.000000
0.200000 0.200000 -0.000000 24.000000
0.266667 0.200000 0.000000 48.000000
0.333333 0.200000 0.000000 48.000000
0.400000 0.200000 0.000000 24.000000
0.266667 0.266667 0.000000 24.000000
0.333333 0.266667 0.000000 48.000000
0.333333 0.333333 0.000000 8.000000
0.066667 0.066667 0.066667 8.000000
0.133333 0.066667 0.066667 24.000000
0.200000 0.066667 0.066667 24.000000
0.266667 0.066667 0.066667 24.000000
0.333333 0.066667 0.066667 24.000000
0.400000 0.066667 0.066667 24.000000
-0.066667 0.066667 0.066667 6.000000
0.133333 0.133333 0.066667 24.000000
0.200000 0.133333 0.066667 48.000000
0.266667 0.133333 0.066667 48.000000
0.333333 0.133333 0.066667 48.000000
0.400000 0.133333 0.066667 24.000000
-0.133333 0.133333 0.066667 24.000000
0.200000 0.200000 0.066667 24.000000
0.266667 0.200000 0.066667 48.000000
0.333333 0.200000 0.066667 48.000000
-0.200000 0.200000 0.066667 24.000000
-0.133333 0.200000 0.066667 24.000000
0.266667 0.266667 0.066667 24.000000
0.333333 0.266667 0.066667 24.000000
-0.266667 0.266667 0.066667 24.000000
-0.200000 0.266667 0.066667 48.000000
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-0.200000 0.333333 0.066667 24.000000
-0.400000 0.400000 0.066667 24.000000
-0.333333 0.400000 0.066667 48.000000
-0.266667 0.400000 0.066667 48.000000
-0.466667 0.466667 0.066667 24.000000
-0.400000 0.466667 0.066667 48.000000
-0.333333 0.466667 0.066667 48.000000
-0.266667 0.466667 0.066667 24.000000
-0.466667 -0.466667 0.066667 24.000000
-0.400000 -0.466667 0.066667 48.000000
-0.333333 -0.466667 0.066667 48.000000
-0.400000 -0.400000 0.066667 24.000000
-0.333333 -0.400000 0.066667 24.000000
0.133333 0.133333 0.133333 8.000000
0.200000 0.133333 0.133333 24.000000
0.266667 0.133333 0.133333 24.000000
0.333333 0.133333 0.133333 24.000000
-0.133333 0.133333 0.133333 6.000000
0.200000 0.200000 0.133333 24.000000
0.266667 0.200000 0.133333 48.000000
0.333333 0.200000 0.133333 24.000000
-0.200000 0.200000 0.133333 24.000000
0.266667 0.266667 0.133333 24.000000
-0.266667 0.266667 0.133333 24.000000
-0.200000 0.266667 0.133333 24.000000
-0.333333 0.333333 0.133333 24.000000
-0.266667 0.333333 0.133333 48.000000
-0.400000 0.400000 0.133333 24.000000
-0.333333 0.400000 0.133333 48.000000
-0.266667 0.400000 0.133333 24.000000
-0.466667 0.466667 0.133333 24.000000
-0.400000 0.466667 0.133333 48.000000
-0.333333 0.466667 0.133333 48.000000
-0.466667 -0.466667 0.133333 24.000000
-0.400000 -0.466667 0.133333 48.000000
-0.333333 -0.466667 0.133333 24.000000
-0.400000 -0.400000 0.133333 24.000000
0.200000 0.200000 0.200000 8.000000
0.266667 0.200000 0.200000 24.000000
-0.200000 0.200000 0.200000 6.000000
0.266667 0.266667 0.200000 8.000000
-0.266667 0.266667 0.200000 24.000000
-0.333333 0.333333 0.200000 24.000000
-0.266667 0.333333 0.200000 24.000000
-0.400000 0.400000 0.200000 24.000000
-0.333333 0.400000 0.200000 48.000000
-0.466667 0.466667 0.200000 24.000000
-0.400000 0.466667 0.200000 48.000000
-0.333333 0.466667 0.200000 24.000000
-0.466667 -0.466667 0.200000 24.000000
-0.400000 -0.466667 0.200000 48.000000
-0.400000 -0.400000 0.200000 8.000000
-0.266667 0.266667 0.266667 6.000000
-0.333333 0.333333 0.266667 24.000000
-0.400000 0.400000 0.266667 24.000000
-0.333333 0.400000 0.266667 24.000000
-0.466667 0.466667 0.266667 24.000000
-0.400000 0.466667 0.266667 48.000000
-0.466667 -0.466667 0.266667 24.000000
-0.400000 -0.466667 0.266667 24.000000
-0.333333 0.333333 0.333333 6.000000
-0.400000 0.400000 0.333333 24.000000
-0.466667 0.466667 0.333333 24.000000
-0.400000 0.466667 0.333333 24.000000
-0.466667 -0.466667 0.333333 24.000000
-0.400000 0.400000 0.400000 6.000000
-0.466667 0.466667 0.400000 24.000000
-0.466667 -0.466667 0.400000 8.000000
-0.466667 0.466667 0.466667 6.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.021184 -0.021184 0.000000 12.000000
-0.042368 -0.042368 0.000000 12.000000
-0.063553 -0.063553 0.000000 12.000000
-0.084737 -0.084737 0.000000 12.000000
-0.105921 -0.105921 0.000000 12.000000
-0.127105 -0.127105 0.000000 12.000000
-0.148289 -0.148289 0.000000 12.000000
-0.042368 -0.021184 -0.021184 24.000000
-0.063553 -0.042368 -0.021184 48.000000
-0.084737 -0.063553 -0.021184 48.000000
-0.105921 -0.084737 -0.021184 48.000000
-0.127105 -0.105921 -0.021184 48.000000
-0.148289 -0.127105 -0.021184 48.000000
-0.169474 -0.148289 -0.021184 24.000000
-0.084737 -0.042368 -0.042368 24.000000
-0.105921 -0.063553 -0.042368 48.000000
-0.127105 -0.084737 -0.042368 48.000000
-0.148289 -0.105921 -0.042368 48.000000
-0.169474 -0.127105 -0.042368 48.000000
-0.127105 -0.063553 -0.063553 24.000000
-0.148289 -0.084737 -0.063553 48.000000
-0.169474 -0.105921 -0.063553 48.000000
-0.190658 -0.127105 -0.063553 24.000000
-0.169474 -0.084737 -0.084737 24.000000
-0.190658 -0.105921 -0.084737 48.000000
-0.211842 -0.105921 -0.105921 8.000000
-0.042368 -0.042368 -0.042368 8.000000
-0.063553 -0.063553 -0.042368 24.000000
-0.084737 -0.084737 -0.042368 24.000000
-0.105921 -0.105921 -0.042368 24.000000
-0.127105 -0.127105 -0.042368 24.000000
-0.148289 -0.148289 -0.042368 24.000000
0.000000 0.000000 -0.042368 6.000000
-0.084737 -0.063553 -0.063553 24.000000
-0.105921 -0.084737 -0.063553 48.000000
-0.127105 -0.105921 -0.063553 48.000000
-0.148289 -0.127105 -0.063553 48.000000
-0.169474 -0.148289 -0.063553 24.000000
0.000000 0.021184 -0.063553 24.000000
-0.127105 -0.084737 -0.084737 24.000000
-0.148289 -0.105921 -0.084737 48.000000
-0.169474 -0.127105 -0.084737 48.000000
0.000000 0.042368 -0.084737 24.000000
-0.021184 0.021184 -0.084737 24.000000
-0.169474 -0.105921 -0.105921 24.000000
-0.190658 -0.127105 -0.105921 24.000000
0.000000 0.063553 -0.105921 24.000000
-0.021184 0.042368 -0.105921 48.000000
0.000000 0.084737 -0.127105 24.000000
-0.021184 0.063553 -0.127105 48.000000
-0.042368 0.042368 -0.127105 24.000000
0.000000 0.105921 -0.148289 24.000000
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0.000000 0.127105 -0.169474 24.000000
-0.021184 0.105921 -0.169474 48.000000
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-0.063553 0.063553 -0.169474 24.000000
0.296579 0.127105 0.127105 24.000000
0.275395 0.105921 0.127105 48.000000
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0.254210 0.105921 0.105921 24.000000
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-0.084737 -0.084737 -0.084737 8.000000
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0.000000 0.000000 -0.084737 6.000000
-0.127105 -0.105921 -0.105921 24.000000
-0.148289 -0.127105 -0.105921 48.000000
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-0.021184 0.042368 -0.148289 48.000000
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0.000000 0.105921 -0.190658 24.000000
-0.021184 0.084737 -0.190658 48.000000
-0.042368 0.063553 -0.190658 48.000000
0.296579 0.105921 0.105921 24.000000
0.275395 0.084737 0.105921 48.000000
0.254210 0.063553 0.105921 24.000000
0.254210 0.084737 0.084737 24.000000
-0.127105 -0.127105 -0.127105 8.000000
-0.148289 -0.148289 -0.127105 24.000000
0.000000 0.000000 -0.127105 6.000000
-0.169474 -0.148289 -0.148289 8.000000
0.000000 0.021184 -0.148289 24.000000
0.000000 0.042368 -0.169474 24.000000
-0.021184 0.021184 -0.169474 24.000000
0.000000 0.063553 -0.190658 24.000000
-0.021184 0.042368 -0.190658 48.000000
0.000000 0.084737 -0.211842 24.000000
-0.021184 0.063553 -0.211842 48.000000
-0.042368 0.042368 -0.211842 24.000000
0.296579 0.084737 0.084737 24.000000
0.275395 0.063553 0.084737 48.000000
0.254210 0.063553 0.063553 8.000000
0.000000 0.000000 -0.169474 6.000000
0.000000 0.021184 -0.190658 24.000000
0.000000 0.042368 -0.211842 24.000000
-0.021184 0.021184 -0.211842 24.000000
0.000000 0.063553 -0.233026 24.000000
-0.021184 0.042368 -0.233026 48.000000
0.296579 0.063553 0.063553 24.000000
0.275395 0.042368 0.063553 24.000000
0.000000 0.000000 -0.211842 6.000000
0.000000 0.021184 -0.233026 24.000000
0.000000 0.042368 -0.254210 24.000000
-0.021184 0.021184 -0.254210 24.000000
0.296579 0.042368 0.042368 24.000000
0.000000 0.000000 -0.254210 6.000000
0.000000 0.021184 -0.275395 24.000000
0.296579 0.021184 0.021184 8.000000
0.000000 0.000000 -0.296579 6.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 120 k-points in BZ NKDIM = 120 number of bands NBANDS= 12
number of dos NEDOS = 301 number of ions NIONS = 1
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 2744
max r-space proj IRMAX = 2816 max aug-charges IRDMAX= 7899
dimension x,y,z NGX = 14 NGY = 14 NGZ = 14
dimension x,y,z NGXF= 28 NGYF= 28 NGZF= 28
support grid NGXF= 28 NGYF= 28 NGZF= 28
ions per type = 1
NGX,Y,Z is equivalent to a cutoff of 8.54, 8.54, 8.54 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.08, 17.08, 17.08 a.u.
SYSTEM = (Mo25Si64N16O16)3 MoSi2 +Si3N2O2
POSCAR = (Mo25Si64N16O16)3 MoSi2 +Si3N2O2
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 4.44 4.44 4.44*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 446.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050
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= -0.170E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 95.94
Ionic Valenz
ZVAL = 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.30
virtual crystal weights
VCA = 1.00
NELECT = 14.0000 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 = -5; 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.21E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 15.58 105.16
Fermi-wavevector in a.u.,A,eV,Ry = 1.579662 2.985128 33.951040 2.495331
Thomas-Fermi vector in A = 2.680007
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
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 5
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 15.58
direct lattice vectors reciprocal lattice vectors
-1.573500050 -1.573500050 1.573500050 -0.317762939 -0.317762939 0.000000000
-1.573500050 1.573500050 -1.573500050 -0.317762939 0.000000000 -0.317762939
1.573500050 -1.573500050 -1.573500050 0.000000000 -0.317762939 -0.317762939
length of vectors
2.725382032 2.725382032 2.725382032 0.449384658 0.449384658 0.449384658
k-points in units of 2pi/SCALE and weight: Automatic mesh
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0.25421035 0.06355259 0.10592098 0.007
0.25421035 0.08473678 0.08473678 0.007
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0.00000000 0.04236839 -0.16947357 0.007
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0.25421035 0.06355259 0.06355259 0.002
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0.00000000 0.02118420 -0.19065776 0.007
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0.00000000 0.00000000 -0.29657874 0.002
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.000
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0.13333333 0.00000000 0.00000000 0.004
0.20000000 0.00000000 0.00000000 0.004
0.26666667 0.00000000 0.00000000 0.004
0.33333333 0.00000000 0.00000000 0.004
0.40000000 0.00000000 0.00000000 0.004
0.46666667 0.00000000 0.00000000 0.004
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0.26666667 0.06666667 0.00000000 0.014
0.33333333 0.06666667 -0.00000000 0.014
0.40000000 0.06666667 0.00000000 0.014
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0.13333333 0.13333333 0.00000000 0.007
0.20000000 0.13333333 0.00000000 0.014
0.26666667 0.13333333 0.00000000 0.014
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0.40000000 0.13333333 0.00000000 0.014
0.20000000 0.20000000 -0.00000000 0.007
0.26666667 0.20000000 0.00000000 0.014
0.33333333 0.20000000 0.00000000 0.014
0.40000000 0.20000000 0.00000000 0.007
0.26666667 0.26666667 0.00000000 0.007
0.33333333 0.26666667 0.00000000 0.014
0.33333333 0.33333333 0.00000000 0.002
0.06666667 0.06666667 0.06666667 0.002
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position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 321
k-point 2 : 0.0667 0.0000 0.0000 plane waves: 297
k-point 3 : 0.1333 0.0000 0.0000 plane waves: 293
k-point 4 : 0.2000 0.0000 0.0000 plane waves: 281
k-point 5 : 0.2667 0.0000 0.0000 plane waves: 281
k-point 6 : 0.3333 0.0000 0.0000 plane waves: 287
k-point 7 : 0.4000 0.0000 0.0000 plane waves: 286
k-point 8 : 0.4667 0.0000 0.0000 plane waves: 282
k-point 9 : 0.0667 0.0667 0.0000 plane waves: 289
k-point 10 : 0.1333 0.0667 0.0000 plane waves: 289
k-point 11 : 0.2000 0.0667-0.0000 plane waves: 284
k-point 12 : 0.2667 0.0667 0.0000 plane waves: 288
k-point 13 : 0.3333 0.0667-0.0000 plane waves: 283
k-point 14 : 0.4000 0.0667 0.0000 plane waves: 283
k-point 15 : 0.4667 0.0667-0.0000 plane waves: 278
k-point 16 : 0.1333 0.1333 0.0000 plane waves: 282
k-point 17 : 0.2000 0.1333 0.0000 plane waves: 284
k-point 18 : 0.2667 0.1333 0.0000 plane waves: 286
k-point 19 : 0.3333 0.1333-0.0000 plane waves: 282
k-point 20 : 0.4000 0.1333 0.0000 plane waves: 283
k-point 21 : 0.2000 0.2000-0.0000 plane waves: 282
k-point 22 : 0.2667 0.2000 0.0000 plane waves: 287
k-point 23 : 0.3333 0.2000 0.0000 plane waves: 285
k-point 24 : 0.4000 0.2000 0.0000 plane waves: 286
k-point 25 : 0.2667 0.2667 0.0000 plane waves: 288
k-point 26 : 0.3333 0.2667 0.0000 plane waves: 285
k-point 27 : 0.3333 0.3333 0.0000 plane waves: 291
k-point 28 : 0.0667 0.0667 0.0667 plane waves: 291
k-point 29 : 0.1333 0.0667 0.0667 plane waves: 284
k-point 30 : 0.2000 0.0667 0.0667 plane waves: 284
k-point 31 : 0.2667 0.0667 0.0667 plane waves: 283
k-point 32 : 0.3333 0.0667 0.0667 plane waves: 282
k-point 33 : 0.4000 0.0667 0.0667 plane waves: 286
k-point 34 : -0.0667 0.0667 0.0667 plane waves: 301
k-point 35 : 0.1333 0.1333 0.0667 plane waves: 286
k-point 36 : 0.2000 0.1333 0.0667 plane waves: 281
k-point 37 : 0.2667 0.1333 0.0667 plane waves: 285
k-point 38 : 0.3333 0.1333 0.0667 plane waves: 285
k-point 39 : 0.4000 0.1333 0.0667 plane waves: 281
k-point 40 : -0.1333 0.1333 0.0667 plane waves: 292
k-point 41 : 0.2000 0.2000 0.0667 plane waves: 283
k-point 42 : 0.2667 0.2000 0.0667 plane waves: 285
k-point 43 : 0.3333 0.2000 0.0667 plane waves: 286
k-point 44 : -0.2000 0.2000 0.0667 plane waves: 283
k-point 45 : -0.1333 0.2000 0.0667 plane waves: 286
k-point 46 : 0.2667 0.2667 0.0667 plane waves: 284
k-point 47 : 0.3333 0.2667 0.0667 plane waves: 283
k-point 48 : -0.2667 0.2667 0.0667 plane waves: 283
k-point 49 : -0.2000 0.2667 0.0667 plane waves: 284
k-point 50 : -0.3333 0.3333 0.0667 plane waves: 283
k-point 51 : -0.2667 0.3333 0.0667 plane waves: 282
k-point 52 : -0.2000 0.3333 0.0667 plane waves: 284
k-point 53 : -0.4000 0.4000 0.0667 plane waves: 284
k-point 54 : -0.3333 0.4000 0.0667 plane waves: 281
k-point 55 : -0.2667 0.4000 0.0667 plane waves: 282
k-point 56 : -0.4667 0.4667 0.0667 plane waves: 280
k-point 57 : -0.4000 0.4667 0.0667 plane waves: 283
k-point 58 : -0.3333 0.4667 0.0667 plane waves: 283
k-point 59 : -0.2667 0.4667 0.0667 plane waves: 284
k-point 60 : -0.4667-0.4667 0.0667 plane waves: 283
k-point 61 : -0.4000-0.4667 0.0667 plane waves: 282
k-point 62 : -0.3333-0.4667 0.0667 plane waves: 286
k-point 63 : -0.4000-0.4000 0.0667 plane waves: 284
k-point 64 : -0.3333-0.4000 0.0667 plane waves: 289
k-point 65 : 0.1333 0.1333 0.1333 plane waves: 285
k-point 66 : 0.2000 0.1333 0.1333 plane waves: 281
k-point 67 : 0.2667 0.1333 0.1333 plane waves: 284
k-point 68 : 0.3333 0.1333 0.1333 plane waves: 285
k-point 69 : -0.1333 0.1333 0.1333 plane waves: 289
k-point 70 : 0.2000 0.2000 0.1333 plane waves: 283
k-point 71 : 0.2667 0.2000 0.1333 plane waves: 285
k-point 72 : 0.3333 0.2000 0.1333 plane waves: 288
k-point 73 : -0.2000 0.2000 0.1333 plane waves: 286
k-point 74 : 0.2667 0.2667 0.1333 plane waves: 287
k-point 75 : -0.2667 0.2667 0.1333 plane waves: 285
k-point 76 : -0.2000 0.2667 0.1333 plane waves: 289
k-point 77 : -0.3333 0.3333 0.1333 plane waves: 283
k-point 78 : -0.2667 0.3333 0.1333 plane waves: 286
k-point 79 : -0.4000 0.4000 0.1333 plane waves: 284
k-point 80 : -0.3333 0.4000 0.1333 plane waves: 284
k-point 81 : -0.2667 0.4000 0.1333 plane waves: 283
k-point 82 : -0.4667 0.4667 0.1333 plane waves: 283
k-point 83 : -0.4000 0.4667 0.1333 plane waves: 284
k-point 84 : -0.3333 0.4667 0.1333 plane waves: 284
k-point 85 : -0.4667-0.4667 0.1333 plane waves: 281
k-point 86 : -0.4000-0.4667 0.1333 plane waves: 282
k-point 87 : -0.3333-0.4667 0.1333 plane waves: 282
k-point 88 : -0.4000-0.4000 0.1333 plane waves: 287
k-point 89 : 0.2000 0.2000 0.2000 plane waves: 282
k-point 90 : 0.2667 0.2000 0.2000 plane waves: 288
k-point 91 : -0.2000 0.2000 0.2000 plane waves: 293
k-point 92 : 0.2667 0.2667 0.2000 plane waves: 285
k-point 93 : -0.2667 0.2667 0.2000 plane waves: 285
k-point 94 : -0.3333 0.3333 0.2000 plane waves: 287
k-point 95 : -0.2667 0.3333 0.2000 plane waves: 285
k-point 96 : -0.4000 0.4000 0.2000 plane waves: 282
k-point 97 : -0.3333 0.4000 0.2000 plane waves: 281
k-point 98 : -0.4667 0.4667 0.2000 plane waves: 282
k-point 99 : -0.4000 0.4667 0.2000 plane waves: 280
k-point ** : -0.3333 0.4667 0.2000 plane waves: 278
k-point ** : -0.4667-0.4667 0.2000 plane waves: 279
k-point ** : -0.4000-0.4667 0.2000 plane waves: 280
k-point ** : -0.4000-0.4000 0.2000 plane waves: 285
k-point ** : -0.2667 0.2667 0.2667 plane waves: 285
k-point ** : -0.3333 0.3333 0.2667 plane waves: 281
k-point ** : -0.4000 0.4000 0.2667 plane waves: 279
k-point ** : -0.3333 0.4000 0.2667 plane waves: 279
k-point ** : -0.4667 0.4667 0.2667 plane waves: 276
k-point ** : -0.4000 0.4667 0.2667 plane waves: 273
k-point ** : -0.4667-0.4667 0.2667 plane waves: 275
k-point ** : -0.4000-0.4667 0.2667 plane waves: 274
k-point ** : -0.3333 0.3333 0.3333 plane waves: 269
k-point ** : -0.4000 0.4000 0.3333 plane waves: 269
k-point ** : -0.4667 0.4667 0.3333 plane waves: 270
k-point ** : -0.4000 0.4667 0.3333 plane waves: 272
k-point ** : -0.4667-0.4667 0.3333 plane waves: 269
k-point ** : -0.4000 0.4000 0.4000 plane waves: 269
k-point ** : -0.4667 0.4667 0.4000 plane waves: 271
k-point ** : -0.4667-0.4667 0.4000 plane waves: 270
k-point ** : -0.4667 0.4667 0.4667 plane waves: 266
maximum and minimum number of plane-waves per node : 321 266
maximum number of plane-waves: 321
maximum index in each direction:
IXMAX= 4 IYMAX= 4 IZMAX= 4
IXMIN= -4 IYMIN= -4 IZMIN= -4
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 18 to avoid them
WARNING: aliasing errors must be expected set NGY to 18 to avoid them
WARNING: aliasing errors must be expected set NGZ to 18 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 33068. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 480. kBytes
fftplans : 204. kBytes
grid : 388. kBytes
one-center: 15. kBytes
wavefun : 1981. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 9 NGY = 9 NGZ = 9
(NGX = 28 NGY = 28 NGZ = 28)
gives a total of 729 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 14.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2733
Maximum index for augmentation-charges 1873 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.710
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0011: real time 0.0011
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0023: real time 0.0023
SETDIJ: cpu time 0.0017: real time 0.0017
EDDAV: cpu time 1.7493: real time 2.1334
BZINTS: Fermi energy: 19.043148; 14.000000 electrons
Band energy:-0.713847E+02; BLOECHL correction: -0.162179
DOS: cpu time 0.0644: real time 0.0644
--------------------------------------------
LOOP: cpu time 1.8193: real time 2.2035
eigenvalue-minimisations : 2964
total energy-change (2. order) : 0.7172016E+02 (-0.7166203E+03)
number of electron 14.0000000 magnetization
augmentation part 14.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -290.80674005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.80669934
PAW double counting = 1497.82075731 -1479.33650050
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -71.38468801
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.72016191 eV
energy without entropy = 71.72016191 energy(sigma->0) = 71.72016191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 1.8345: real time 2.1931
BZINTS: Fermi energy: 13.602656; 14.000000 electrons
Band energy:-0.153787E+03; BLOECHL correction: -0.032370
DOS: cpu time 0.0601: real time 0.0600
--------------------------------------------
LOOP: cpu time 1.8949: real time 2.2535
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.8240279E+02 (-0.7960198E+02)
number of electron 14.0000000 magnetization
augmentation part 14.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -290.80674005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.80669934
PAW double counting = 1497.82075731 -1479.33650050
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -153.78747504
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.68262512 eV
energy without entropy = -10.68262512 energy(sigma->0) = -10.68262512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 1.8901: real time 2.2846
BZINTS: Fermi energy: 13.520746; 14.000000 electrons
Band energy:-0.154689E+03; BLOECHL correction: -0.033428
DOS: cpu time 0.0574: real time 0.0574
--------------------------------------------
LOOP: cpu time 1.9478: real time 2.3423
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.9012351E+00 (-0.8976764E+00)
number of electron 14.0000000 magnetization
augmentation part 14.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -290.80674005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.80669934
PAW double counting = 1497.82075731 -1479.33650050
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -154.68871015
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.58386024 eV
energy without entropy = -11.58386024 energy(sigma->0) = -11.58386024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 1.8132: real time 2.1820
BZINTS: Fermi energy: 13.520480; 14.000000 electrons
Band energy:-0.154691E+03; BLOECHL correction: -0.033434
DOS: cpu time 0.0572: real time 0.0572
--------------------------------------------
LOOP: cpu time 1.8707: real time 2.2394
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2016836E-02 (-0.2012928E-02)
number of electron 14.0000000 magnetization
augmentation part 14.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -290.80674005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.80669934
PAW double counting = 1497.82075731 -1479.33650050
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -154.69072699
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.58587707 eV
energy without entropy = -11.58587707 energy(sigma->0) = -11.58587707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 1.8910: real time 2.2835
BZINTS: Fermi energy: 13.520479; 14.000000 electrons
Band energy:-0.154691E+03; BLOECHL correction: -0.033434
DOS: cpu time 0.0574: real time 0.0573
CHARGE: cpu time 0.0321: real time 0.0321
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.9808: real time 2.3733
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.1029850E-04 (-0.1029601E-04)
number of electron 13.9999985 magnetization
augmentation part 2.2682222 magnetization
Broyden mixing:
rms(total) = 0.14803E+01 rms(broyden)= 0.14803E+01
rms(prec ) = 0.23766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -290.80674005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.80669934
PAW double counting = 1497.82075731 -1479.33650050
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -154.69073729
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.58588737 eV
energy without entropy = -11.58588737 energy(sigma->0) = -11.58588737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0022: real time 0.0022
SETDIJ: cpu time 0.0017: real time 0.0017
EDDAV: cpu time 1.7487: real time 2.1085
BZINTS: Fermi energy: 12.966145; 14.000000 electrons
Band energy:-0.167337E+03; BLOECHL correction: -0.037422
DOS: cpu time 0.0570: real time 0.0570
CHARGE: cpu time 0.0329: real time 0.0329
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.8428: real time 2.2027
eigenvalue-minimisations : 2988
total energy-change (2. order) : 0.5748448E+00 (-0.8289448E-01)
number of electron 13.9999984 magnetization
augmentation part 2.3946931 magnetization
Broyden mixing:
rms(total) = 0.40497E+00 rms(broyden)= 0.40496E+00
rms(prec ) = 0.79555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
1.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -274.20509782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.94727464
PAW double counting = 1602.51129613 -1586.54803646
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.33711284
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.01104253 eV
energy without entropy = -11.01104253 energy(sigma->0) = -11.01104253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 1.8824: real time 2.2779
BZINTS: Fermi energy: 12.688417; 14.000000 electrons
Band energy:-0.173274E+03; BLOECHL correction: -0.039923
DOS: cpu time 0.0569: real time 0.0569
CHARGE: cpu time 0.0323: real time 0.0323
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 1.9755: real time 2.3710
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.7864545E-01 (-0.1697749E-01)
number of electron 13.9999984 magnetization
augmentation part 2.4529235 magnetization
Broyden mixing:
rms(total) = 0.95424E-01 rms(broyden)= 0.95422E-01
rms(prec ) = 0.18503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7874
1.3848 2.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -266.43732406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.54037518
PAW double counting = 1647.25184236 -1632.63440011
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -173.27352427
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.93239709 eV
energy without entropy = -10.93239709 energy(sigma->0) = -10.93239709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 1.7612: real time 2.1602
BZINTS: Fermi energy: 12.666614; 14.000000 electrons
Band energy:-0.173429E+03; BLOECHL correction: -0.040367
DOS: cpu time 0.0572: real time 0.0572
CHARGE: cpu time 0.0319: real time 0.0319
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.8543: real time 2.2533
eigenvalue-minimisations : 2988
total energy-change (2. order) : 0.3573845E-02 (-0.3954276E-03)
number of electron 13.9999984 magnetization
augmentation part 2.4507516 magnetization
Broyden mixing:
rms(total) = 0.18057E-01 rms(broyden)= 0.18055E-01
rms(prec ) = 0.28637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
2.4363 0.9086 1.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -265.98910984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.51094636
PAW double counting = 1651.60631928 -1637.24896420
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -173.42864866
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.92882324 eV
energy without entropy = -10.92882324 energy(sigma->0) = -10.92882324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 1.8924: real time 2.2587
BZINTS: Fermi energy: 12.662129; 14.000000 electrons
Band energy:-0.173483E+03; BLOECHL correction: -0.040429
DOS: cpu time 0.0559: real time 0.0559
CHARGE: cpu time 0.0323: real time 0.0323
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 1.9846: real time 2.3509
eigenvalue-minimisations : 3316
total energy-change (2. order) :-0.1102116E-03 (-0.1047387E-04)
number of electron 13.9999984 magnetization
augmentation part 2.4510171 magnetization
Broyden mixing:
rms(total) = 0.75401E-02 rms(broyden)= 0.75398E-02
rms(prec ) = 0.92855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8808
0.9980 1.4058 2.6230 2.4964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -265.90881868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.50632191
PAW double counting = 1651.69918821 -1637.36278453
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -173.48347418
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.92893345 eV
energy without entropy = -10.92893345 energy(sigma->0) = -10.92893345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0022: real time 0.0022
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 1.7782: real time 2.1378
BZINTS: Fermi energy: 12.661554; 14.000000 electrons
Band energy:-0.173497E+03; BLOECHL correction: -0.040422
DOS: cpu time 0.0584: real time 0.0584
CHARGE: cpu time 0.0324: real time 0.0324
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 1.8731: real time 2.2327
eigenvalue-minimisations : 3044
total energy-change (2. order) :-0.3235549E-05 (-0.1176397E-05)
number of electron 13.9999984 magnetization
augmentation part 2.4513229 magnetization
Broyden mixing:
rms(total) = 0.66555E-03 rms(broyden)= 0.66539E-03
rms(prec ) = 0.91968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
2.6298 2.3730 1.4142 1.0303 1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -265.93444491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.50807273
PAW double counting = 1650.37688012 -1636.00299084
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -173.49708760
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.92893669 eV
energy without entropy = -10.92893669 energy(sigma->0) = -10.92893669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 1.8498: real time 2.2346
BZINTS: Fermi energy: 12.661271; 14.000000 electrons
Band energy:-0.173503E+03; BLOECHL correction: -0.040425
DOS: cpu time 0.0586: real time 0.0586
CHARGE: cpu time 0.0322: real time 0.0322
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 1.9445: real time 2.3294
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.3672139E-05 (-0.2102960E-07)
number of electron 13.9999984 magnetization
augmentation part 2.4513742 magnetization
Broyden mixing:
rms(total) = 0.10534E-03 rms(broyden)= 0.10527E-03
rms(prec ) = 0.16418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8462
0.9938 1.0144 1.4109 2.6557 2.6557 2.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -265.92574488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.50761527
PAW double counting = 1650.40566131 -1636.03398144
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -173.50312443
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.92894036 eV
energy without entropy = -10.92894036 energy(sigma->0) = -10.92894036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 1.3127: real time 1.7057
BZINTS: Fermi energy: 12.661317; 14.000000 electrons
Band energy:-0.173502E+03; BLOECHL correction: -0.040424
DOS: cpu time 0.0559: real time 0.0559
CHARGE: cpu time 0.0322: real time 0.0322
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 1.4048: real time 1.7978
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.9980213E-06 (-0.8073528E-09)
number of electron 13.9999984 magnetization
augmentation part 2.4513646 magnetization
Broyden mixing:
rms(total) = 0.72009E-05 rms(broyden)= 0.69529E-05
rms(prec ) = 0.17661E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
2.7208 2.5233 2.3680 1.4106 1.0131 1.0131 0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -265.92686293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.50767844
PAW double counting = 1650.33742971 -1635.96532217
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -173.50249624
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.92893936 eV
energy without entropy = -10.92893936 energy(sigma->0) = -10.92893936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 1.2745: real time 1.6603
BZINTS: Fermi energy: 12.661311; 14.000000 electrons
Band energy:-0.173503E+03; BLOECHL correction: -0.040424
DOS: cpu time 0.0573: real time 0.0573
--------------------------------------------
LOOP: cpu time 1.3357: real time 1.7215
eigenvalue-minimisations : 1484
total energy-change (2. order) :-0.8496431E-07 (-0.2864599E-10)
number of electron 13.9999984 magnetization
augmentation part 2.4513646 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 118.25875412
Ewald energy TEWEN = -1631.90663307
-Hartree energ DENC = -265.92671767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.50767092
PAW double counting = 1650.33850545 -1635.96643813
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -173.50259384
atomic energy EATOM = 1862.26851277
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.92893945 eV
energy without entropy = -10.92893945 energy(sigma->0) = -10.92893945
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818
(the norm of the test charge is 1.0000)
1 -69.1458
E-fermi : 12.6613 XC(G=0): -13.4099 alpha+bet :-20.0499
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0321: real time 0.0321
FORLOC: cpu time 0.0001: real time 0.0001
FORNL : cpu time 1.1118: real time 1.8890
STRESS: cpu time 3.3165: real time 5.6244
FORCOR: cpu time 0.0022: real time 0.0022
FORHAR: cpu time 0.0005: real time 0.0005
MIXING: cpu time 0.0002: real time 0.0002
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 118.25875 118.25875 118.25875
Ewald -543.96886 -543.96886 -543.96886 -0.00000 0.00000 0.00000
Hartree 88.64222 88.64222 88.64222 -0.00000 0.00000 -0.00000
E(xc) -67.25832 -67.25832 -67.25832 -0.00000 -0.00000 -0.00000
Local 142.33804 142.33804 142.33804 -0.00002 0.00001 -0.00002
n-local -23.60156 -23.08937 -26.06594 -3.36533 1.72436 -3.32149
augment 34.13503 34.13503 34.13503 0.00001 0.00000 0.00001
Kinetic 252.78277 252.11129 252.43638 1.68314 1.40509 -0.05949
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.3380577 0.3380577 0.3380577 0.0000000 0.0000000 -0.0000000
in kB 34.7569078 34.7569078 34.7569078 0.0000000 0.0000000 -0.0000000
external PRESSURE = 34.7569078 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 15.58
direct lattice vectors reciprocal lattice vectors
-1.573500050 -1.573500050 1.573500050 -0.317762939 -0.317762939 0.000000000
-1.573500050 1.573500050 -1.573500050 -0.317762939 0.000000000 -0.317762939
1.573500050 -1.573500050 -1.573500050 0.000000000 -0.317762939 -0.317762939
length of vectors
2.725382032 2.725382032 2.725382032 0.449384658 0.449384658 0.449384658
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.210E-13 0.199E-13 0.138E-14 0.248E-15 -.595E-15 0.194E-14 0.000E+00 0.646E-26 -.323E-26 -.219E-13 0.308E-13 0.123E-13
-----------------------------------------------------------------------------------------------
-.210E-13 0.199E-13 0.138E-14 0.248E-15 -.595E-15 0.194E-14 0.000E+00 0.646E-26 -.323E-26 -.219E-13 0.308E-13 0.123E-13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -10.9289394486 eV
energy without entropy= -10.9289394486 energy(sigma->0) = -10.92893945
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0037: real time 0.0037
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0007: real time 0.0008
FEWALD: cpu time 0.0001: real time 0.0001
GENKIN: cpu time 0.0045: real time 0.0045
ORTHCH: cpu time 0.4462: real time 0.7015
LOOP+: cpu time 28.6540: real time 36.9369
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Tetrahedron method does not include variations of the Fermi |
| occupations, so forces and stress will be inaccurate. We suggest |
| using a different smearing scheme ISMEAR = 1 or 2 for metals in |
| relaxations. |
| |
-----------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.0022: real time 0.0022
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 1.7146: real time 2.0621
BZINTS: Fermi energy: 11.236840; 14.000000 electrons
Band energy:-0.197768E+03; BLOECHL correction: -0.042135
DOS: cpu time 0.0562: real time 0.0562
CHARGE: cpu time 0.0319: real time 0.0319
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.8074: real time 2.1549
eigenvalue-minimisations : 2924
total energy-change (2. order) :-0.4172676E+00 (-0.9596280E+00)
number of electron 14.0000022 magnetization
augmentation part 2.6238402 magnetization
free energy = -0.113462069192E+02 energy without entropy= -0.113462069192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 1.7093: real time 2.0664
BZINTS: Fermi energy: 11.735162; 14.000000 electrons
Band energy:-0.186754E+03; BLOECHL correction: -0.038016
DOS: cpu time 0.0582: real time 0.0582
CHARGE: cpu time 0.0326: real time 0.0326
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.8041: real time 2.1619
eigenvalue-minimisations : 2896
total energy-change (2. order) : 0.4113926E+00 (-0.7666192E-01)
number of electron 14.0000021 magnetization
augmentation part 2.4934183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
1.2278
free energy = -0.109348142772E+02 energy without entropy= -0.109348142772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.0022: real time 0.0022
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 1.7889: real time 2.1421
BZINTS: Fermi energy: 11.890192; 14.000000 electrons
Band energy:-0.183339E+03; BLOECHL correction: -0.036398
DOS: cpu time 0.0572: real time 0.0572
CHARGE: cpu time 0.0321: real time 0.0321
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.8821: real time 2.2352
eigenvalue-minimisations : 3092
total energy-change (2. order) : 0.2462661E-01 (-0.8972881E-02)
number of electron 14.0000021 magnetization
augmentation part 2.4493492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
1.4772 1.4772
free energy = -0.109101876720E+02 energy without entropy= -0.109101876720E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 1.7495: real time 2.1073
BZINTS: Fermi energy: 11.883995; 14.000000 electrons
Band energy:-0.183584E+03; BLOECHL correction: -0.036411
DOS: cpu time 0.0582: real time 0.0582
CHARGE: cpu time 0.0327: real time 0.0327
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.8443: real time 2.2021
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.2633955E-02 (-0.1452519E-03)
number of electron 14.0000021 magnetization
augmentation part 2.4489293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
0.9952 1.3545 2.4819
free energy = -0.109128216268E+02 energy without entropy= -0.109128216268E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 1.8446: real time 2.2197
BZINTS: Fermi energy: 11.885557; 14.000000 electrons
Band energy:-0.183582E+03; BLOECHL correction: -0.036383
DOS: cpu time 0.0556: real time 0.0556
CHARGE: cpu time 0.0326: real time 0.0326
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.9368: real time 2.3119
eigenvalue-minimisations : 3212
total energy-change (2. order) :-0.1429567E-03 (-0.1498365E-04)
number of electron 14.0000021 magnetization
augmentation part 2.4477039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7527
0.9996 1.3568 2.4775 2.1768
free energy = -0.109129645835E+02 energy without entropy= -0.109129645835E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 1.7642: real time 2.1382
BZINTS: Fermi energy: 11.885669; 14.000000 electrons
Band energy:-0.183577E+03; BLOECHL correction: -0.036383
DOS: cpu time 0.0569: real time 0.0569
CHARGE: cpu time 0.0323: real time 0.0323
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 1.8573: real time 2.2313
eigenvalue-minimisations : 3004
total energy-change (2. order) :-0.1689417E-05 (-0.1405776E-06)
number of electron 14.0000021 magnetization
augmentation part 2.4476937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6806
2.5881 2.5016 1.3554 0.9545 1.0036
free energy = -0.109129662729E+02 energy without entropy= -0.109129662729E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.0023: real time 0.0023
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 1.4036: real time 1.7770
BZINTS: Fermi energy: 11.885633; 14.000000 electrons
Band energy:-0.183578E+03; BLOECHL correction: -0.036384
DOS: cpu time 0.0583: real time 0.0583
CHARGE: cpu time 0.0323: real time 0.0323
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 1.4983: real time 1.8717
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.8340221E-06 (-0.1472240E-08)
number of electron 14.0000021 magnetization
augmentation part 2.4477027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7896
0.9999 0.9999 1.3544 2.5486 2.5486 2.2865
free energy = -0.109129671070E+02 energy without entropy= -0.109129671070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
POTLOK: cpu time 0.0022: real time 0.0022
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 1.2654: real time 1.6139
BZINTS: Fermi energy: 11.885622; 14.000000 electrons
Band energy:-0.183578E+03; BLOECHL correction: -0.036384
DOS: cpu time 0.0585: real time 0.0585
--------------------------------------------
LOOP: cpu time 1.3277: real time 1.6763
eigenvalue-minimisations : 1484
total energy-change (2. order) : 0.7462586E-07 (-0.1486722E-09)
number of electron 14.0000021 magnetization
augmentation part 2.4477027 magnetization
free energy = -0.109129670323E+02 energy without entropy= -0.109129670323E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818
(the norm of the test charge is 1.0000)
1 -69.9859
E-fermi : 11.8856 XC(G=0): -13.1380 alpha+bet :-19.1000
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -49.4126 2.00000
2 -22.7804 2.00000
3 -22.7804 2.00000
4 -22.7804 2.00000
5 4.7950 2.00000
6 10.5899 2.00000
7 10.5899 2.00000
8 10.5899 2.00000
9 13.4444 0.00000
10 13.4444 0.00000
11 26.6356 0.00000
12 26.6356 0.00000
k-point 2 : 0.0667 0.0000 0.0000
band No. band energies occupation
1 -49.4033 2.00000
2 -22.8343 2.00000
3 -22.7969 2.00000
4 -22.7797 2.00000
5 4.9819 2.00000
6 10.4874 2.00000
7 10.5733 2.00000
8 10.7641 2.00000
9 13.2974 0.00000
10 13.4488 0.00000
11 26.7690 0.00000
12 26.9492 0.00000
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k-point 111 : -0.4000 -0.4667 0.2667
band No. band energies occupation
1 -49.0873 2.00000
2 -23.6870 2.00000
3 -23.5934 2.00000
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6 7.8549 2.00000
7 11.5629 1.52467
8 14.1201 0.00000
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10 20.4773 0.00000
11 22.2571 0.00000
12 22.6720 0.00000
k-point 112 : -0.3333 0.3333 0.3333
band No. band energies occupation
1 -49.1197 2.00000
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3 -23.4025 2.00000
4 -23.4025 2.00000
5 7.9882 2.00000
6 8.1817 2.00000
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11 26.1565 0.00000
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k-point 113 : -0.4000 0.4000 0.3333
band No. band energies occupation
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6 7.8801 2.00000
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8 13.0450 0.00000
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11 24.1991 0.00000
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k-point 114 : -0.4667 0.4667 0.3333
band No. band energies occupation
1 -49.0780 2.00000
2 -23.7056 2.00000
3 -23.5041 2.00000
4 -23.4200 2.00000
5 7.4116 2.00000
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11 22.1099 0.00000
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k-point 115 : -0.4000 0.4667 0.3333
band No. band energies occupation
1 -49.0727 2.00000
2 -23.6640 2.00000
3 -23.5510 2.00000
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6 7.5365 2.00000
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k-point 116 : -0.4667 -0.4667 0.3333
band No. band energies occupation
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3 -23.5873 2.00000
4 -23.4406 2.00000
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11 21.3883 0.00000
12 22.3925 0.00000
k-point 117 : -0.4000 0.4000 0.4000
band No. band energies occupation
1 -49.0675 2.00000
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5 7.2178 2.00000
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10 18.6195 0.00000
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k-point 118 : -0.4667 0.4667 0.4000
band No. band energies occupation
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3 -23.5722 2.00000
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11 21.6408 0.00000
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k-point 119 : -0.4667 -0.4667 0.4000
band No. band energies occupation
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3 -23.6253 2.00000
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k-point 120 : -0.4667 0.4667 0.4667
band No. band energies occupation
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12 20.9694 0.00000
--------------------------------------------------------------------------------------------------------
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
-5.336 10.136 0.000 0.000 -0.000 -0.000 -0.000 0.000
10.136 3.327 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -16.637 0.000 0.000 7.371 -0.000 -0.000
0.000 -0.000 0.000 -16.637 0.000 -0.000 7.371 -0.000
-0.000 0.000 0.000 0.000 -16.637 -0.000 -0.000 7.371
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-0.000 0.000 -0.000 7.371 -0.000 0.000 6.621 0.000
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.000 1.997 0.000 0.000 -0.040 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 1.997 -0.000 -0.000 -0.040 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -1.484 0.000 -0.000 0.000 0.000 2.758 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0322: real time 0.0322
FORLOC: cpu time 0.0001: real time 0.0001
FORNL : cpu time 1.1065: real time 1.8596
STRESS: cpu time 3.2979: real time 5.6037
FORCOR: cpu time 0.0022: real time 0.0021
FORHAR: cpu time 0.0005: real time 0.0005
MIXING: cpu time 0.0002: real time 0.0002
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 112.65650 112.65650 112.65650
Ewald -535.23974 -535.23974 -535.23974 0.00000 -0.00000 0.00000
Hartree 92.07572 92.07572 92.07572 -0.00000 0.00000 -0.00000
E(xc) -67.01706 -67.01706 -67.01706 -0.00000 -0.00000 -0.00000
Local 136.00051 136.00052 136.00052 -0.00002 0.00002 -0.00002
n-local -24.22238 -23.76637 -26.67801 -3.19547 1.62998 -3.17114
augment 34.15257 34.15257 34.15257 0.00000 -0.00001 0.00000
Kinetic 251.68645 251.06131 251.30433 1.90723 1.04632 0.14379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9097272 -0.9097272 -0.9097272 0.0000000 0.0000000 -0.0000000
in kB -89.1013836 -89.1013836 -89.1013836 0.0000000 0.0000000 -0.0000000
external PRESSURE = -89.1013836 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 16.36
direct lattice vectors reciprocal lattice vectors
-1.599161948 -1.599161948 1.599161948 -0.312663768 -0.312663768 0.000000000
-1.599161948 1.599161948 -1.599161948 -0.312663768 0.000000000 -0.312663768
1.599161948 -1.599161948 -1.599161948 0.000000000 -0.312663768 -0.312663768
length of vectors
2.769829744 2.769829744 2.769829744 0.442173341 0.442173341 0.442173341
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.208E-13 0.213E-13 0.326E-14 -.126E-14 -.133E-14 0.154E-14 -.162E-26 -.162E-26 -.485E-26 -.111E-13 0.333E-13 0.110E-13
-----------------------------------------------------------------------------------------------
-.208E-13 0.213E-13 0.326E-14 -.126E-14 -.133E-14 0.154E-14 -.162E-26 -.162E-26 -.485E-26 -.111E-13 0.333E-13 0.110E-13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -10.9129670323 eV
energy without entropy= -10.9129670323 energy(sigma->0) = -10.91296703
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.1597242E-01 0.160E-01
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.2618736E+02 0.262E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0038: real time 0.0038
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.015972 1 .order 0.013985 -0.016540 0.044510
(g-gl).g = 0.165E-01 g.g = 0.165E-01 gl.gl = 0.000E+00
g(Force) = 0.214E-61 g(Stress)= 0.165E-01 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.23573 (harmonic = 0.27093) maximal distance =0.00000000
next E = -10.930863 (d E = -0.00192)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0007: real time 0.0007
FEWALD: cpu time 0.0001: real time 0.0001
GENKIN: cpu time 0.0044: real time 0.0044
ORTHCH: cpu time 0.4489: real time 0.7004
LOOP+: cpu time 18.8617: real time 25.0592
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Tetrahedron method does not include variations of the Fermi |
| occupations, so forces and stress will be inaccurate. We suggest |
| using a different smearing scheme ISMEAR = 1 or 2 for metals in |
| relaxations. |
| |
-----------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
POTLOK: cpu time 0.0022: real time 0.0022
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 1.7295: real time 2.0795
BZINTS: Fermi energy: 12.929065; 14.000000 electrons
Band energy:-0.165490E+03; BLOECHL correction: -0.035408
DOS: cpu time 0.0582: real time 0.0582
CHARGE: cpu time 0.0324: real time 0.0324
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.8248: real time 2.1748
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.2571584E+00 (-0.5467790E+00)
number of electron 13.9999992 magnetization
augmentation part 2.3247086 magnetization
free energy = -0.111701255086E+02 energy without entropy= -0.111701255086E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
POTLOK: cpu time 0.0020: real time 0.0020
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 1.7173: real time 2.0684
BZINTS: Fermi energy: 12.599456; 14.000000 electrons
Band energy:-0.173220E+03; BLOECHL correction: -0.038170
DOS: cpu time 0.0570: real time 0.0570
CHARGE: cpu time 0.0323: real time 0.0323
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.8104: real time 2.1615
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.2252452E+00 (-0.3885395E-01)
number of electron 13.9999992 magnetization
augmentation part 2.4129610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
1.0847
free energy = -0.109448803323E+02 energy without entropy= -0.109448803323E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 1.7856: real time 2.1307
BZINTS: Fermi energy: 12.476320; 14.000000 electrons
Band energy:-0.175989E+03; BLOECHL correction: -0.039369
DOS: cpu time 0.0557: real time 0.0557
CHARGE: cpu time 0.0320: real time 0.0320
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 1.8773: real time 2.2224
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.1596350E-01 (-0.5872353E-02)
number of electron 13.9999992 magnetization
augmentation part 2.4478840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
1.5194 1.9135
free energy = -0.109289168281E+02 energy without entropy= -0.109289168281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0015: real time 0.0015
EDDAV: cpu time 1.7604: real time 2.1079
BZINTS: Fermi energy: 12.478507; 14.000000 electrons
Band energy:-0.175847E+03; BLOECHL correction: -0.039381
DOS: cpu time 0.0584: real time 0.0584
CHARGE: cpu time 0.0322: real time 0.0322
MIXING: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 1.8549: real time 2.2024
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.1649774E-02 (-0.1042603E-03)
number of electron 13.9999992 magnetization
augmentation part 2.4489221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6362
1.0395 1.3709 2.4982
free energy = -0.109305666022E+02 energy without entropy= -0.109305666022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
POTLOK: cpu time 0.0022: real time 0.0022
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 1.8337: real time 2.1858
BZINTS: Fermi energy: 12.473971; 14.000000 electrons
Band energy:-0.175933E+03; BLOECHL correction: -0.039433
DOS: cpu time 0.0584: real time 0.0584
CHARGE: cpu time 0.0323: real time 0.0323
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 1.9285: real time 2.2805
eigenvalue-minimisations : 3196
total energy-change (2. order) :-0.1053685E-03 (-0.1368027E-04)
number of electron 13.9999992 magnetization
augmentation part 2.4505531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7859
0.9932 1.3867 2.4140 2.3498
free energy = -0.109306719707E+02 energy without entropy= -0.109306719707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0014: real time 0.0014