vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.07 22:56:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.99
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Cl 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.008 0.459 0.075- 3 2.32 18 2.40 12 2.41 22 2.42
2 0.002 0.536 0.449- 43 1.67 4 2.33 11 2.34 23 2.35
3 0.244 0.461 0.209- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.247 0.540 0.323- 44 1.66 21 2.33 2 2.33 3 2.37
5 0.994 0.233 0.441- 6 2.29 25 2.29 16 2.33
6 0.244 0.233 0.326- 5 2.29 24 2.29 8 2.33
7 0.994 0.306 0.072- 8 2.34 27 2.34 18 2.37
8 0.244 0.306 0.196- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.994 0.382 0.445- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.244 0.382 0.322- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.004 0.458 0.567- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.999 0.539 0.953- 45 1.65 14 2.31 33 2.36 1 2.41
13 0.249 0.463 0.701- 11 2.37 30 2.38 14 2.43 19 2.43
14 0.239 0.542 0.824- 41 1.70 12 2.31 31 2.34 13 2.43
15 0.244 0.233 0.826- 34 2.29 17 2.33
16 0.994 0.306 0.572- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.244 0.306 0.696- 15 2.33 16 2.34 19 2.37
18 0.994 0.382 0.945- 19 2.34 38 2.34 7 2.37 1 2.40
19 0.244 0.382 0.822- 18 2.34 37 2.34 17 2.37 13 2.43
20 0.481 0.459 0.075- 3 2.32 37 2.41 22 2.43 31 2.43
21 0.501 0.539 0.440- 42 1.64 4 2.33 23 2.34 30 2.38
22 0.745 0.458 0.198- 23 2.34 29 2.35 1 2.42 20 2.43
23 0.754 0.534 0.320- 46 1.72 21 2.34 22 2.34 2 2.35
24 0.494 0.233 0.441- 6 2.29 25 2.29
25 0.744 0.233 0.326- 5 2.29 24 2.29 27 2.33
26 0.494 0.306 0.072- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.744 0.306 0.196- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.494 0.382 0.445- 10 2.34 29 2.34 30 2.38
29 0.744 0.382 0.322- 9 2.34 28 2.34 22 2.35 27 2.37
30 0.489 0.462 0.562- 32 2.32 21 2.38 13 2.38 28 2.38
31 0.482 0.540 0.955- 47 1.68 14 2.34 33 2.38 20 2.43
32 0.744 0.457 0.677- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.741 0.520 0.843- 48 1.74 12 2.36 31 2.38 32 2.40
34 0.494 0.233 0.941- 15 2.29 35 2.29 26 2.33
35 0.744 0.233 0.826- 34 2.29 36 2.33
36 0.744 0.306 0.696- 35 2.33 16 2.34 38 2.37
37 0.494 0.382 0.945- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.744 0.382 0.822- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.227 0.666 0.765- 41 1.66 49 1.79 63 2.03 65 2.06
40 0.541 0.660 0.522- 42 1.62 66 2.06 64 2.07
41 0.217 0.601 0.748- 39 1.66 14 1.70
42 0.509 0.596 0.512- 40 1.62 21 1.64
43 0.983 0.587 0.545- 57 0.99 2 1.67
44 0.228 0.596 0.242- 58 0.99 4 1.66
45 0.005 0.594 0.033- 59 0.99 12 1.65
46 0.754 0.587 0.218- 60 1.00 23 1.72
47 0.479 0.591 0.054- 61 1.00 31 1.68
48 0.731 0.459 0.914- 62 1.00 33 1.74 38 2.18
49 0.228 0.695 0.614- 54 1.10 52 1.15 39 1.79
50 0.501 0.786 0.518- 56 1.05 53 1.06
51 0.290 0.769 0.508-
52 0.091 0.688 0.575- 49 1.15
53 0.589 0.817 0.494- 50 1.06
54 0.241 0.738 0.618- 49 1.10
55 0.499 0.760 0.413-
56 0.490 0.774 0.610- 50 1.05
57 0.068 0.589 0.613- 43 0.99
58 0.299 0.599 0.167- 44 0.99
59 0.929 0.596 0.107- 45 0.99
60 0.744 0.621 0.262- 46 1.00
61 0.581 0.592 0.110- 47 1.00
62 0.754 0.459 0.005- 48 1.00
63 0.440 0.688 0.864- 39 2.03
64 0.656 0.681 0.357- 40 2.07
65 0.020 0.695 0.864- 39 2.06
66 0.736 0.670 0.651- 40 2.06
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.007971510 0.458969770 0.074641680
0.001592400 0.535712010 0.448802040
0.244043770 0.460583470 0.208605390
0.246900780 0.540446920 0.322509550
0.993988810 0.232596480 0.441246450
0.243988810 0.232596480 0.326261050
0.993988810 0.305513840 0.071863590
0.243988810 0.305513840 0.195643910
0.993988810 0.382017970 0.445476040
0.243988810 0.382017970 0.322031460
0.003792330 0.458346310 0.567339090
0.999339430 0.538522060 0.953484780
0.248662330 0.462694850 0.700510360
0.238940490 0.542404410 0.824384340
0.243988810 0.232596480 0.826261050
0.993988810 0.305513840 0.571863590
0.243988810 0.305513840 0.695643910
0.993988810 0.382017970 0.945476040
0.243988810 0.382017970 0.822031460
0.480649030 0.459188880 0.074670400
0.501048100 0.539437380 0.440234860
0.744829470 0.458269280 0.198464590
0.754194430 0.534488560 0.320278910
0.493988810 0.232596480 0.441246450
0.743988810 0.232596480 0.326261050
0.493988810 0.305513840 0.071863590
0.743988810 0.305513840 0.195643910
0.493988810 0.382017970 0.445476040
0.743988810 0.382017970 0.322031460
0.489360760 0.461505660 0.562147840
0.482200060 0.540335880 0.954684580
0.743737210 0.456939200 0.677403790
0.741127640 0.520075930 0.843012110
0.493988810 0.232596480 0.941246450
0.743988810 0.232596480 0.826261050
0.743988810 0.305513840 0.695643910
0.493988810 0.382017970 0.945476040
0.743988810 0.382017970 0.822031460
0.227162790 0.665678240 0.764800900
0.540907780 0.659706440 0.522349080
0.216993340 0.600545400 0.747779370
0.509143990 0.596436410 0.511847960
0.982733700 0.586741660 0.545146290
0.227939430 0.595833440 0.242158860
0.004535000 0.594006150 0.033125920
0.754152580 0.586586180 0.217938210
0.478661570 0.591236790 0.053756320
0.731194930 0.458643820 0.913680820
0.227758850 0.694786940 0.613842030
0.501493950 0.786297140 0.517797120
0.289730410 0.768896130 0.507565600
0.090580100 0.688017080 0.575048200
0.588865650 0.817399280 0.494203410
0.241432600 0.738014210 0.618149660
0.498520590 0.760052930 0.412739960
0.489612720 0.774417880 0.609765650
0.068054490 0.589459500 0.612930230
0.299478950 0.599471100 0.166518070
0.928969710 0.595701450 0.107058870
0.744489660 0.621180270 0.261862140
0.581379310 0.592050930 0.109929350
0.753738950 0.459236070 0.004868780
0.440022000 0.688019800 0.864147250
0.656446740 0.680722100 0.356819620
0.019742620 0.695379800 0.864047400
0.735574460 0.670365910 0.651118530
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 195
number of dos NEDOS = 301 number of ions NIONS = 66
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 8 2 12 4
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 35.45
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 256.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 31.87 215.05
Fermi-wavevector in a.u.,A,eV,Ry = 0.811316 1.533165 8.955817 0.658234
Thomas-Fermi vector in A = 1.920653
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 67
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.00797151 0.45896977 0.07464168
0.00159240 0.53571201 0.44880204
0.24404377 0.46058347 0.20860539
0.24690078 0.54044692 0.32250955
0.99398881 0.23259648 0.44124645
0.24398881 0.23259648 0.32626105
0.99398881 0.30551384 0.07186359
0.24398881 0.30551384 0.19564391
0.99398881 0.38201797 0.44547604
0.24398881 0.38201797 0.32203146
0.00379233 0.45834631 0.56733909
0.99933943 0.53852206 0.95348478
0.24866233 0.46269485 0.70051036
0.23894049 0.54240441 0.82438434
0.24398881 0.23259648 0.82626105
0.99398881 0.30551384 0.57186359
0.24398881 0.30551384 0.69564391
0.99398881 0.38201797 0.94547604
0.24398881 0.38201797 0.82203146
0.48064903 0.45918888 0.07467040
0.50104810 0.53943738 0.44023486
0.74482947 0.45826928 0.19846459
0.75419443 0.53448856 0.32027891
0.49398881 0.23259648 0.44124645
0.74398881 0.23259648 0.32626105
0.49398881 0.30551384 0.07186359
0.74398881 0.30551384 0.19564391
0.49398881 0.38201797 0.44547604
0.74398881 0.38201797 0.32203146
0.48936076 0.46150566 0.56214784
0.48220006 0.54033588 0.95468458
0.74373721 0.45693920 0.67740379
0.74112764 0.52007593 0.84301211
0.49398881 0.23259648 0.94124645
0.74398881 0.23259648 0.82626105
0.74398881 0.30551384 0.69564391
0.49398881 0.38201797 0.94547604
0.74398881 0.38201797 0.82203146
0.22716279 0.66567824 0.76480090
0.54090778 0.65970644 0.52234908
0.21699334 0.60054540 0.74777937
0.50914399 0.59643641 0.51184796
0.98273370 0.58674166 0.54514629
0.22793943 0.59583344 0.24215886
0.00453500 0.59400615 0.03312592
0.75415258 0.58658618 0.21793821
0.47866157 0.59123679 0.05375632
0.73119493 0.45864382 0.91368082
0.22775885 0.69478694 0.61384203
0.50149395 0.78629714 0.51779712
0.28973041 0.76889613 0.50756560
0.09058010 0.68801708 0.57504820
0.58886565 0.81739928 0.49420341
0.24143260 0.73801421 0.61814966
0.49852059 0.76005293 0.41273996
0.48961272 0.77441788 0.60976565
0.06805449 0.58945950 0.61293023
0.29947895 0.59947110 0.16651807
0.92896971 0.59570145 0.10705887
0.74448966 0.62118027 0.26186214
0.58137931 0.59205093 0.10992935
0.75373895 0.45923607 0.00486878
0.44002200 0.68801980 0.86414725
0.65644674 0.68072210 0.35681962
0.01974262 0.69537980 0.86404740
0.73557446 0.67036591 0.65111853
position of ions in cartesian coordinates (Angst):
0.06108648 11.62396019 0.80891129
0.01220272 13.56754951 4.86378440
1.87013181 11.66482908 2.26071085
1.89202537 13.68746679 3.49511985
7.61703565 5.89078497 4.78190250
1.86971065 5.89078497 3.53577583
7.61703565 7.73750461 0.77880441
1.86971065 7.73750461 2.12024392
7.61703565 9.67506351 4.82773967
1.86971065 9.67506351 3.48993866
0.02906100 11.60817032 6.14840123
7.65803799 13.63871740 10.33316247
1.90552430 11.71830231 7.59161290
1.83102487 13.73704257 8.93406743
1.86971065 5.89078497 8.95440583
7.61703565 7.73750461 6.19743441
1.86971065 7.73750461 7.53887392
7.61703565 9.67506351 10.24636967
1.86971065 9.67506351 8.90856866
3.68326158 11.62950941 0.80922254
3.83958170 13.66189897 4.77093964
5.70770271 11.60621944 2.15081236
5.77946734 13.53656417 3.47094582
3.78548565 5.89078497 4.78190250
5.70126065 5.89078497 3.53577583
3.78548565 7.73750461 0.77880441
5.70126065 7.73750461 2.12024392
3.78548565 9.67506351 4.82773967
5.70126065 9.67506351 3.48993866
3.75002044 11.68818465 6.09214230
3.69514728 13.68465456 10.34616501
5.69933261 11.57253357 7.34120100
5.67933522 13.17154702 9.13594142
3.78548565 5.89078497 10.20053250
5.70126065 5.89078497 8.95440583
5.70126065 7.73750461 7.53887392
3.78548565 9.67506351 10.24636967
5.70126065 9.67506351 8.90856866
1.74077118 16.85910024 8.28834620
4.14503041 16.70785724 5.66083279
1.66284166 15.20953291 8.10387946
3.90162131 15.10546781 5.54702942
7.53078662 14.85993663 5.90789208
1.74672265 15.09019687 2.62433853
0.03475216 15.04391856 0.35899421
5.77914664 14.85599891 2.36185305
3.66803148 14.97378119 0.58257122
5.60321987 11.61570511 9.90179660
1.74533884 17.59631300 6.65236568
3.84299829 19.91391863 5.61150202
2.22023310 19.47321717 5.50062037
0.69412436 17.42485817 6.23194686
4.51253636 20.70161765 5.35581085
1.85012216 18.69109549 6.69904858
3.82021313 19.24925252 4.47297026
3.75195123 19.61306211 6.60818889
0.52150836 14.92876919 6.64248426
2.29493714 15.18232497 1.80459962
7.11878778 15.08685406 1.16022481
5.70509871 15.73213575 2.83786810
4.45516779 14.99440026 1.19133295
5.77597695 11.63070456 0.05276423
3.37193259 17.42492706 9.36498843
5.03041701 17.24010405 3.86694700
0.15128967 17.61132789 9.36390633
5.63678064 16.97782111 7.05634080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 1331690. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6116. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 405. kBytes
wavefun : 967774. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 256.0000000 magnetization 66.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1387
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1337511E+04 (-0.8227965E+04)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35363.57259849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.47730249
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00885955
eigenvalues EBANDS = -396.98257788
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1337.51135320 eV
energy without entropy = 1337.50249365 energy(sigma->0) = 1337.50840002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.1437654E+04 (-0.1357397E+04)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35363.57259849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.47730249
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00793809
eigenvalues EBANDS = -1834.63563419
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14262457 eV
energy without entropy = -100.15056265 energy(sigma->0) = -100.14527059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.2136324E+03 (-0.2094932E+03)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35363.57259849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.47730249
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = -0.00399666
eigenvalues EBANDS = -2048.25606657
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313.77499170 eV
energy without entropy = -313.77099503 energy(sigma->0) = -313.77365948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.8706048E+01 (-0.8667777E+01)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35363.57259849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.47730249
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = -0.01041717
eigenvalues EBANDS = -2056.95569435
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -322.48103999 eV
energy without entropy = -322.47062281 energy(sigma->0) = -322.47756760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.3042725E+00 (-0.3040650E+00)
number of electron 256.0000133 magnetization 60.4530937
augmentation part -6.3343417 magnetization 54.1631155
Broyden mixing:
rms(total) = 0.48266E+01 rms(broyden)= 0.48252E+01
rms(prec ) = 0.49423E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35363.57259849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.47730249
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = -0.01052404
eigenvalues EBANDS = -2057.25985994
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -322.78531244 eV
energy without entropy = -322.77478841 energy(sigma->0) = -322.78180443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3628
total energy-change (2. order) : 0.1005069E+03 (-0.2712724E+02)
number of electron 256.0000121 magnetization 55.5739589
augmentation part -7.1669718 magnetization 47.1225312
Broyden mixing:
rms(total) = 0.27887E+01 rms(broyden)= 0.27877E+01
rms(prec ) = 0.28597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35644.87333681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.57097724
PAW double counting = 13208.29879220 -12525.48191309
entropy T*S EENTRO = 0.02806637
eigenvalues EBANDS = -1746.39449385
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.27837309 eV
energy without entropy = -222.30643946 energy(sigma->0) = -222.28772855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3586
total energy-change (2. order) :-0.1263355E+02 (-0.4897831E+01)
number of electron 256.0000126 magnetization 51.2374421
augmentation part -7.7126288 magnetization 41.6994436
Broyden mixing:
rms(total) = 0.19441E+01 rms(broyden)= 0.19435E+01
rms(prec ) = 0.20420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
1.1525 0.7238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35736.48631072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.08365203
PAW double counting = 18691.40979843 -18010.66999251
entropy T*S EENTRO = -0.03874588
eigenvalues EBANDS = -1659.78385718
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.91192096 eV
energy without entropy = -234.87317508 energy(sigma->0) = -234.89900567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.6757357E+00 (-0.4065577E+01)
number of electron 256.0000117 magnetization 46.0317450
augmentation part -7.7214150 magnetization 36.9605165
Broyden mixing:
rms(total) = 0.15316E+01 rms(broyden)= 0.15312E+01
rms(prec ) = 0.16364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9924
1.5058 0.9351 0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35795.21901309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.34074593
PAW double counting = 21754.16949033 -21073.93235238
entropy T*S EENTRO = -0.00083865
eigenvalues EBANDS = -1602.16775227
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.23618529 eV
energy without entropy = -234.23534664 energy(sigma->0) = -234.23590574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3811
total energy-change (2. order) :-0.6891068E+01 (-0.7107408E+00)
number of electron 256.0000122 magnetization 40.6213408
augmentation part -7.5769382 magnetization 32.3809497
Broyden mixing:
rms(total) = 0.12011E+01 rms(broyden)= 0.12008E+01
rms(prec ) = 0.12116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
1.8499 0.8922 0.7976 0.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35806.32138499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.44080350
PAW double counting = 24219.02555939 -23539.14643206
entropy T*S EENTRO = 0.02452388
eigenvalues EBANDS = -1593.72385774
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.12725317 eV
energy without entropy = -241.15177705 energy(sigma->0) = -241.13542780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.8624575E+01 (-0.5471011E+00)
number of electron 256.0000122 magnetization 36.1391331
augmentation part -7.3945509 magnetization 28.0674244
Broyden mixing:
rms(total) = 0.97825E+00 rms(broyden)= 0.97821E+00
rms(prec ) = 0.98425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.3525 1.0373 0.7522 0.7522 0.4910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35855.32204201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.51373834
PAW double counting = 25862.76928132 -25183.10112895
entropy T*S EENTRO = 0.01277774
eigenvalues EBANDS = -1550.19798923
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -249.75182793 eV
energy without entropy = -249.76460567 energy(sigma->0) = -249.75608717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1327033E+02 (-0.4255262E+00)
number of electron 256.0000121 magnetization 27.5318325
augmentation part -7.4022312 magnetization 19.6051959
Broyden mixing:
rms(total) = 0.82365E+00 rms(broyden)= 0.82363E+00
rms(prec ) = 0.82721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.7020 1.3032 0.9331 0.9331 0.4772 0.6547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35883.87597384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.48238173
PAW double counting = 26426.53654923 -25746.97545868
entropy T*S EENTRO = 0.00899709
eigenvalues EBANDS = -1528.77218609
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.02215571 eV
energy without entropy = -263.03115280 energy(sigma->0) = -263.02515474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3513
total energy-change (2. order) :-0.2814063E+02 (-0.1724189E+01)
number of electron 256.0000119 magnetization 19.6367576
augmentation part -7.4530994 magnetization 12.5759703
Broyden mixing:
rms(total) = 0.64196E+00 rms(broyden)= 0.64189E+00
rms(prec ) = 0.64889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
3.5409 1.9605 0.8838 0.8838 0.7832 0.4663 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35901.45604437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.12928405
PAW double counting = 26574.17981591 -25894.33436438
entropy T*S EENTRO = 0.01762771
eigenvalues EBANDS = -1525.27264206
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -291.16278828 eV
energy without entropy = -291.18041599 energy(sigma->0) = -291.16866418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.2189415E+02 (-0.1707827E+01)
number of electron 256.0000118 magnetization 13.6070226
augmentation part -7.5133926 magnetization 7.4872220
Broyden mixing:
rms(total) = 0.48305E+00 rms(broyden)= 0.48297E+00
rms(prec ) = 0.49445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
4.4089 2.4581 1.0063 1.0063 0.7463 0.7463 0.4735 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35888.58954404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 24.61326662
PAW double counting = 26087.52942931 -25407.07930346
entropy T*S EENTRO = 0.00935463
eigenvalues EBANDS = -1548.11367982
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313.05694191 eV
energy without entropy = -313.06629654 energy(sigma->0) = -313.06006012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.1195233E+02 (-0.1221270E+01)
number of electron 256.0000119 magnetization 9.2179650
augmentation part -7.4575970 magnetization 4.1134834
Broyden mixing:
rms(total) = 0.31368E+00 rms(broyden)= 0.31355E+00
rms(prec ) = 0.32237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
6.7260 2.6992 1.0678 1.0678 0.8011 0.8011 0.4702 0.7563 0.6338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35859.29976460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.66904693
PAW double counting = 25037.91669479 -24356.73109510
entropy T*S EENTRO = 0.02128858
eigenvalues EBANDS = -1581.15897620
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.00927074 eV
energy without entropy = -325.03055932 energy(sigma->0) = -325.01636694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3701
total energy-change (2. order) :-0.4916203E+01 (-0.4542027E+00)
number of electron 256.0000119 magnetization 6.8791518
augmentation part -7.3983098 magnetization 2.3860416
Broyden mixing:
rms(total) = 0.21144E+00 rms(broyden)= 0.21135E+00
rms(prec ) = 0.22112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
8.6196 2.5661 1.4879 1.0256 1.0256 0.7818 0.7818 0.4716 0.7205 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35845.26462930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.30752774
PAW double counting = 24469.42948201 -23788.02975246
entropy T*S EENTRO = 0.01432176
eigenvalues EBANDS = -1595.95595834
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -329.92547375 eV
energy without entropy = -329.93979551 energy(sigma->0) = -329.93024767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) :-0.1427619E+01 (-0.1031416E+00)
number of electron 256.0000118 magnetization 5.5767101
augmentation part -7.4187348 magnetization 1.5041071
Broyden mixing:
rms(total) = 0.12402E+00 rms(broyden)= 0.12398E+00
rms(prec ) = 0.13014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
10.4339 2.3152 2.0521 1.0701 1.0701 0.8161 0.8161 0.8358 0.4712 0.6402
0.6402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35839.66820283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.15487679
PAW double counting = 24644.25636760 -23963.01951392
entropy T*S EENTRO = -0.00717500
eigenvalues EBANDS = -1601.64298020
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.35309271 eV
energy without entropy = -331.34591771 energy(sigma->0) = -331.35070104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.3216485E+00 (-0.2477444E-01)
number of electron 256.0000118 magnetization 5.0429217
augmentation part -7.4595285 magnetization 1.2761170
Broyden mixing:
rms(total) = 0.88708E-01 rms(broyden)= 0.88683E-01
rms(prec ) = 0.92984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9059
11.0018 2.2795 2.2795 1.0074 1.0074 1.1412 0.8078 0.8078 0.8146 0.4714
0.6432 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35834.18447747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.60248396
PAW double counting = 24718.34501622 -24037.20443162
entropy T*S EENTRO = -0.01389461
eigenvalues EBANDS = -1606.79297254
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.67474121 eV
energy without entropy = -331.66084660 energy(sigma->0) = -331.67010967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.1350236E+00 (-0.4477636E-02)
number of electron 256.0000118 magnetization 4.5442819
augmentation part -7.4675962 magnetization 0.9927833
Broyden mixing:
rms(total) = 0.76233E-01 rms(broyden)= 0.76229E-01
rms(prec ) = 0.78766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8906
11.2387 2.4302 2.4302 1.3598 1.0272 1.0272 1.0182 0.8076 0.8076 0.4714
0.6746 0.6746 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35828.45942912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.31048304
PAW double counting = 24691.64535158 -24010.54318332
entropy T*S EENTRO = -0.01542451
eigenvalues EBANDS = -1612.32109736
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.80976483 eV
energy without entropy = -331.79434033 energy(sigma->0) = -331.80462333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) :-0.1463626E+00 (-0.5045287E-02)
number of electron 256.0000118 magnetization 4.2775596
augmentation part -7.4583342 magnetization 0.9639159
Broyden mixing:
rms(total) = 0.63439E-01 rms(broyden)= 0.63434E-01
rms(prec ) = 0.64681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8637
11.4731 2.4967 2.4967 1.6416 1.0426 1.0426 1.0006 0.8473 0.8473 0.7551
0.7551 0.4714 0.6111 0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35821.80653227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.88501814
PAW double counting = 24606.88462817 -23925.79286598
entropy T*S EENTRO = -0.01538893
eigenvalues EBANDS = -1618.68452144
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.95612745 eV
energy without entropy = -331.94073852 energy(sigma->0) = -331.95099781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.9089882E-01 (-0.1793050E-02)
number of electron 256.0000118 magnetization 3.9310326
augmentation part -7.4488371 magnetization 0.7764796
Broyden mixing:
rms(total) = 0.59392E-01 rms(broyden)= 0.59390E-01
rms(prec ) = 0.59978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8409
11.6129 2.5407 2.5407 1.9828 1.0223 1.0223 1.1459 0.8327 0.8327 0.8698
0.8698 0.4714 0.6653 0.6248 0.5799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35817.91842104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.69322367
PAW double counting = 24568.05080373 -23886.95222261
entropy T*S EENTRO = -0.01306906
eigenvalues EBANDS = -1622.48087583
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.04702627 eV
energy without entropy = -332.03395721 energy(sigma->0) = -332.04266992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1534349E+00 (-0.2486509E-02)
number of electron 256.0000118 magnetization 3.5378610
augmentation part -7.4470429 magnetization 0.6011962
Broyden mixing:
rms(total) = 0.54124E-01 rms(broyden)= 0.54122E-01
rms(prec ) = 0.54536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8491
11.7609 3.0911 2.7987 1.9071 1.5364 1.0250 1.0250 0.8956 0.8956 0.7632
0.7632 0.7928 0.4714 0.6307 0.6307 0.5987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35814.72391914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.49997654
PAW double counting = 24565.34579591 -23884.25161938
entropy T*S EENTRO = -0.01085367
eigenvalues EBANDS = -1625.63337627
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.20046117 eV
energy without entropy = -332.18960750 energy(sigma->0) = -332.19684328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1595922E+00 (-0.2169533E-02)
number of electron 256.0000118 magnetization 2.8953754
augmentation part -7.4499998 magnetization 0.2070365
Broyden mixing:
rms(total) = 0.47788E-01 rms(broyden)= 0.47787E-01
rms(prec ) = 0.48016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
11.9745 4.1921 2.6175 1.8174 1.8174 1.0308 1.0308 1.0377 1.0377 0.8309
0.8309 0.4714 0.7810 0.7810 0.6323 0.6323 0.5746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35811.05855857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.29516007
PAW double counting = 24562.50869116 -23881.42827465
entropy T*S EENTRO = -0.00771748
eigenvalues EBANDS = -1629.24288872
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.36005334 eV
energy without entropy = -332.35233585 energy(sigma->0) = -332.35748084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.2441927E+00 (-0.5609680E-02)
number of electron 256.0000119 magnetization 1.9682275
augmentation part -7.4535213 magnetization -0.3372513
Broyden mixing:
rms(total) = 0.39472E-01 rms(broyden)= 0.39469E-01
rms(prec ) = 0.39854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0338
12.4614 6.7813 2.5628 2.2047 2.2047 1.0226 1.0226 0.9464 0.9464 1.0545
0.7942 0.7942 0.8418 0.4714 0.6589 0.6313 0.6313 0.5773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35806.07987177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.99039759
PAW double counting = 24566.30359380 -23885.21150464
entropy T*S EENTRO = -0.00245536
eigenvalues EBANDS = -1634.17794049
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.60424601 eV
energy without entropy = -332.60179065 energy(sigma->0) = -332.60342756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.3254485E+00 (-0.1146652E-01)
number of electron 256.0000119 magnetization 1.6201557
augmentation part -7.4539769 magnetization -0.0948139
Broyden mixing:
rms(total) = 0.27786E-01 rms(broyden)= 0.27784E-01
rms(prec ) = 0.28835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1279
13.1942 8.6200 2.4746 2.4746 2.2077 1.0129 1.0129 1.0252 1.0252 1.1494
0.8246 0.8246 0.4714 0.8275 0.7306 0.7306 0.6246 0.6246 0.5744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.97115912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.60814609
PAW double counting = 24581.86238345 -23900.74413946
entropy T*S EENTRO = 0.00210556
eigenvalues EBANDS = -1641.26056588
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.92969450 eV
energy without entropy = -332.93180006 energy(sigma->0) = -332.93039636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.1570994E+00 (-0.4463369E-02)
number of electron 256.0000119 magnetization 1.4511031
augmentation part -7.4528148 magnetization -0.0235049
Broyden mixing:
rms(total) = 0.22583E-01 rms(broyden)= 0.22580E-01
rms(prec ) = 0.23484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0910
13.5368 8.9928 2.4866 2.4866 2.1819 1.0264 1.0264 1.1839 1.0190 1.0190
0.8417 0.8417 0.4714 0.7794 0.7164 0.7164 0.6955 0.6007 0.5992 0.5992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35797.42417714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.48652439
PAW double counting = 24583.36499627 -23902.24743104
entropy T*S EENTRO = 0.00248974
eigenvalues EBANDS = -1642.84273098
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.08679392 eV
energy without entropy = -333.08928365 energy(sigma->0) = -333.08762383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.7204496E-01 (-0.1638711E-02)
number of electron 256.0000119 magnetization 1.2636219
augmentation part -7.4528049 magnetization -0.0796073
Broyden mixing:
rms(total) = 0.21059E-01 rms(broyden)= 0.21057E-01
rms(prec ) = 0.21926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0913
13.9617 9.3249 2.4197 2.4197 2.3700 1.1344 1.1344 1.0518 1.0518 0.9390
0.9390 0.9981 0.9279 0.8053 0.8053 0.4714 0.6747 0.6747 0.6181 0.6181
0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35797.15707872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.44010233
PAW double counting = 24569.83483188 -23888.72343309
entropy T*S EENTRO = 0.00214930
eigenvalues EBANDS = -1643.12894543
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.15883887 eV
energy without entropy = -333.16098817 energy(sigma->0) = -333.15955530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.4528854E-01 (-0.1632309E-02)
number of electron 256.0000119 magnetization 1.1332057
augmentation part -7.4512347 magnetization -0.0854675
Broyden mixing:
rms(total) = 0.15548E-01 rms(broyden)= 0.15547E-01
rms(prec ) = 0.16164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2219
15.0964 9.8454 2.7705 2.7705 2.6255 1.9124 1.9124 1.0042 1.0042 1.0071
1.0071 0.8271 0.8271 0.8917 0.8917 0.7783 0.7783 0.4714 0.6671 0.6064
0.6064 0.5802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35796.63688255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.40737335
PAW double counting = 24556.47726125 -23875.36315171
entropy T*S EENTRO = 0.00177993
eigenvalues EBANDS = -1643.66404254
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.20412741 eV
energy without entropy = -333.20590735 energy(sigma->0) = -333.20472073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.2000303E-01 (-0.2165199E-02)
number of electron 256.0000119 magnetization 1.0393976
augmentation part -7.4480269 magnetization -0.0831975
Broyden mixing:
rms(total) = 0.13240E-01 rms(broyden)= 0.13236E-01
rms(prec ) = 0.13768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3657
17.5813 10.4703 3.4022 3.4022 2.8110 1.9947 1.9947 1.0214 1.0214 0.9665
0.9665 1.1191 0.8426 0.8426 0.8052 0.8052 0.4714 0.7342 0.7342 0.6128
0.6128 0.6231 0.5762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35796.74293781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.41252508
PAW double counting = 24542.64487015 -23861.53004473
entropy T*S EENTRO = 0.00188483
eigenvalues EBANDS = -1643.58396282
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.22413044 eV
energy without entropy = -333.22601528 energy(sigma->0) = -333.22475872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.8804874E-02 (-0.1455293E-02)
number of electron 256.0000119 magnetization 1.0350294
augmentation part -7.4486148 magnetization -0.0217539
Broyden mixing:
rms(total) = 0.11309E-01 rms(broyden)= 0.11307E-01
rms(prec ) = 0.11785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3599
18.6886 10.6703 3.3813 3.3813 2.7204 2.0662 2.0662 1.0474 1.0474 0.9770
0.9770 1.1294 0.8795 0.8795 0.8064 0.8064 0.4714 0.7528 0.7180 0.7180
0.6624 0.6040 0.6040 0.5833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35797.00463195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.44156542
PAW double counting = 24549.76098501 -23868.64926501
entropy T*S EENTRO = 0.00264086
eigenvalues EBANDS = -1643.35776450
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.23293532 eV
energy without entropy = -333.23557617 energy(sigma->0) = -333.23381560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.3139122E-02 (-0.2648964E-03)
number of electron 256.0000119 magnetization 1.0205237
augmentation part -7.4500352 magnetization -0.0261110
Broyden mixing:
rms(total) = 0.82137E-02 rms(broyden)= 0.82126E-02
rms(prec ) = 0.84294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3294
19.0681 10.7048 3.5170 3.5170 2.4919 2.1338 2.1338 1.0866 1.0866 0.9939
0.9939 0.9804 0.9804 1.0655 0.8280 0.8280 0.8360 0.4714 0.7159 0.7159
0.6784 0.6138 0.6138 0.6125 0.5671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35797.39746858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.45769909
PAW double counting = 24558.32823335 -23877.21901735
entropy T*S EENTRO = 0.00339280
eigenvalues EBANDS = -1642.98244861
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.23607444 eV
energy without entropy = -333.23946724 energy(sigma->0) = -333.23720537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.2009929E-02 (-0.1166647E-03)
number of electron 256.0000118 magnetization 1.0164648
augmentation part -7.4497225 magnetization -0.0178059
Broyden mixing:
rms(total) = 0.69924E-02 rms(broyden)= 0.69913E-02
rms(prec ) = 0.71610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3274
19.6432 10.7582 3.8384 3.8384 2.4446 2.4446 2.0813 1.0572 1.0572 0.9765
0.9765 1.0663 1.0663 1.0725 0.9230 0.8328 0.8328 0.7444 0.7444 0.4714
0.6545 0.6113 0.6113 0.6139 0.5760 0.5760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35797.39154259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.45517719
PAW double counting = 24556.65759622 -23875.54683270
entropy T*S EENTRO = 0.00409516
eigenvalues EBANDS = -1642.99011250
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.23808437 eV
energy without entropy = -333.24217952 energy(sigma->0) = -333.23944942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.1450507E-02 (-0.1061791E-03)
number of electron 256.0000118 magnetization 0.9768829
augmentation part -7.4494460 magnetization -0.0476558
Broyden mixing:
rms(total) = 0.64328E-02 rms(broyden)= 0.64325E-02
rms(prec ) = 0.65666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4052
20.7983 10.8265 4.5661 4.5661 2.4344 2.3741 2.3741 1.2533 1.2533 0.9929
0.9929 1.0776 1.0776 1.0166 1.0166 0.8907 0.8907 0.8117 0.8117 0.4714
0.7123 0.7123 0.6011 0.6011 0.6360 0.6116 0.5686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35797.62558301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.46285995
PAW double counting = 24558.79542112 -23877.68566918
entropy T*S EENTRO = 0.00486326
eigenvalues EBANDS = -1642.76496187
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.23953487 eV
energy without entropy = -333.24439814 energy(sigma->0) = -333.24115596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.1971238E-02 (-0.3586956E-03)
number of electron 256.0000118 magnetization 0.9382566
augmentation part -7.4492495 magnetization -0.0509892
Broyden mixing:
rms(total) = 0.56180E-02 rms(broyden)= 0.56176E-02
rms(prec ) = 0.57120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4839
21.7270 10.8664 5.5959 5.5959 2.4907 2.4907 2.4858 1.6132 1.6132 1.0705
1.0705 0.9860 0.9860 0.9486 0.9486 0.8433 0.8433 0.8081 0.8081 0.7916
0.7916 0.4714 0.6608 0.6608 0.6118 0.6118 0.5975 0.5595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35797.73184440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.46791890
PAW double counting = 24559.10880375 -23877.99888778
entropy T*S EENTRO = 0.00607930
eigenvalues EBANDS = -1642.66711075
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24150611 eV
energy without entropy = -333.24758542 energy(sigma->0) = -333.24353255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.1574500E-02 (-0.5354287E-03)
number of electron 256.0000118 magnetization 0.9060598
augmentation part -7.4484989 magnetization -0.0457636
Broyden mixing:
rms(total) = 0.52931E-02 rms(broyden)= 0.52919E-02
rms(prec ) = 0.54754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5468
23.5175 11.0568 7.1867 4.8768 2.7630 2.4468 2.4468 1.8083 1.7645 1.0855
1.0855 0.9965 0.9965 0.9954 0.9954 0.9588 0.8483 0.8483 0.7794 0.7794
0.4714 0.7688 0.6734 0.6734 0.6758 0.5928 0.5928 0.6038 0.5680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35797.85493290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.47278471
PAW double counting = 24557.34992773 -23876.23870743
entropy T*S EENTRO = 0.00745202
eigenvalues EBANDS = -1642.55313960
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24308061 eV
energy without entropy = -333.25053263 energy(sigma->0) = -333.24556462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8026697E-03 (-0.3991239E-03)
number of electron 256.0000118 magnetization 0.9120545
augmentation part -7.4480357 magnetization -0.0108621
Broyden mixing:
rms(total) = 0.44558E-02 rms(broyden)= 0.44549E-02
rms(prec ) = 0.46302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4669
23.5083 11.0839 5.0748 5.0748 3.4417 2.5786 2.5786 1.8480 1.3057 1.3057
1.1381 1.1381 0.9971 0.9971 0.9893 0.9893 0.9049 0.9049 0.8552 0.8552
0.8027 0.8027 0.4714 0.6897 0.6897 0.6269 0.5969 0.5969 0.6022 0.5594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.12936400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.48767747
PAW double counting = 24557.22952056 -23876.11971182
entropy T*S EENTRO = 0.00846770
eigenvalues EBANDS = -1642.29400805
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24388328 eV
energy without entropy = -333.25235098 energy(sigma->0) = -333.24670585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.3636661E-03 (-0.4265971E-04)
number of electron 256.0000118 magnetization 0.8997930
augmentation part -7.4487076 magnetization -0.0244458
Broyden mixing:
rms(total) = 0.28300E-02 rms(broyden)= 0.28291E-02
rms(prec ) = 0.28885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4223
23.8587 11.1146 5.2592 5.2592 3.2706 2.5563 2.5563 1.6732 1.3749 1.3749
1.1275 1.1275 0.9976 0.9976 0.9932 0.9932 1.0131 0.9550 0.8718 0.8718
0.7916 0.7916 0.4714 0.6977 0.6977 0.6434 0.5958 0.5958 0.6012 0.5646
0.3937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.31432387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.49474861
PAW double counting = 24561.26588549 -23880.15849072
entropy T*S EENTRO = 0.00851518
eigenvalues EBANDS = -1642.11411649
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24424695 eV
energy without entropy = -333.25276213 energy(sigma->0) = -333.24708534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.1698686E-03 (-0.3597193E-04)
number of electron 256.0000118 magnetization 0.8964440
augmentation part -7.4489058 magnetization -0.0185567
Broyden mixing:
rms(total) = 0.17016E-02 rms(broyden)= 0.17011E-02
rms(prec ) = 0.17548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4104
24.2521 11.1655 4.9506 4.9506 4.1833 2.3628 2.3628 2.0018 2.0018 1.2654
1.2654 1.0740 1.0740 1.0062 1.0062 1.0058 1.0058 0.8080 0.8080 0.8346
0.8346 0.8033 0.8033 0.6961 0.6961 0.4714 0.5990 0.5990 0.6043 0.5933
0.5695 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.36527151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.49711326
PAW double counting = 24562.51695955 -23881.40946852
entropy T*S EENTRO = 0.00869301
eigenvalues EBANDS = -1642.06597746
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24441682 eV
energy without entropy = -333.25310982 energy(sigma->0) = -333.24731449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1396222E-03 (-0.7515630E-05)
number of electron 256.0000118 magnetization 0.8924594
augmentation part -7.4489707 magnetization -0.0196378
Broyden mixing:
rms(total) = 0.13251E-02 rms(broyden)= 0.13247E-02
rms(prec ) = 0.13697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4017
24.5878 11.1792 5.1954 4.5904 4.5904 2.6244 2.6244 2.0838 2.0838 1.1161
1.1161 1.2121 1.2121 1.0056 1.0056 0.9832 0.9832 0.8460 0.8460 0.8520
0.8520 0.8258 0.8258 0.4714 0.7154 0.7154 0.6447 0.6447 0.6030 0.6030
0.5981 0.5671 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.45274051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.50128369
PAW double counting = 24563.88045971 -23882.77358866
entropy T*S EENTRO = 0.00870095
eigenvalues EBANDS = -1641.98220648
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24455644 eV
energy without entropy = -333.25325739 energy(sigma->0) = -333.24745676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1124134E-03 (-0.2518428E-05)
number of electron 256.0000118 magnetization 0.8880491
augmentation part -7.4490009 magnetization -0.0224535
Broyden mixing:
rms(total) = 0.10316E-02 rms(broyden)= 0.10315E-02
rms(prec ) = 0.10638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3906
24.6997 11.1637 5.2452 5.2452 4.4522 2.5941 2.5941 2.1389 2.1389 1.3799
1.3799 1.0904 1.0904 0.9915 0.9915 1.0435 1.0435 0.9894 0.8594 0.8594
0.8385 0.8385 0.8163 0.8163 0.4714 0.7129 0.7129 0.6527 0.5991 0.5991
0.6007 0.6007 0.5732 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.46409503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.50112114
PAW double counting = 24563.66478600 -23882.55770879
entropy T*S EENTRO = 0.00859495
eigenvalues EBANDS = -1641.97090198
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24466885 eV
energy without entropy = -333.25326380 energy(sigma->0) = -333.24753384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.4791039E-04 (-0.5343342E-05)
number of electron 256.0000118 magnetization 0.8853756
augmentation part -7.4487301 magnetization -0.0214873
Broyden mixing:
rms(total) = 0.65890E-03 rms(broyden)= 0.65855E-03
rms(prec ) = 0.68035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3525
24.8171 11.1734 5.3021 5.3021 4.4172 2.5315 2.5315 2.2709 2.2709 1.4651
1.4651 1.0968 1.0968 0.9975 0.9975 1.0272 1.0272 0.9942 0.8520 0.8520
0.8076 0.8076 0.8522 0.7881 0.7881 0.6906 0.6906 0.4714 0.6267 0.6012
0.6012 0.5882 0.5573 0.4893 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.49715781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.50055729
PAW double counting = 24562.44423482 -23881.33665142
entropy T*S EENTRO = 0.00857454
eigenvalues EBANDS = -1641.93780903
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24471676 eV
energy without entropy = -333.25329130 energy(sigma->0) = -333.24757494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2744
total energy-change (2. order) :-0.2769877E-04 (-0.1036364E-05)
number of electron 256.0000118 magnetization 0.8848614
augmentation part -7.4486954 magnetization -0.0201707
Broyden mixing:
rms(total) = 0.55364E-03 rms(broyden)= 0.55357E-03
rms(prec ) = 0.57483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3367
24.8431 11.1811 5.4369 5.4369 4.5494 2.5992 2.5992 2.3867 2.3867 1.3782
1.3782 1.0370 1.0370 1.0641 1.0641 0.9779 0.9779 1.0799 1.0799 0.9361
0.9361 0.8454 0.8454 0.7963 0.7963 0.6953 0.6953 0.4714 0.6514 0.6428
0.5971 0.5971 0.5977 0.5649 0.4787 0.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.51005259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.50099623
PAW double counting = 24562.41428775 -23881.30672373
entropy T*S EENTRO = 0.00854742
eigenvalues EBANDS = -1641.92533440
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24474446 eV
energy without entropy = -333.25329188 energy(sigma->0) = -333.24759360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5369605E-04 (-0.1190757E-05)
number of electron 256.0000118 magnetization 0.8823927
augmentation part -7.4487502 magnetization -0.0222850
Broyden mixing:
rms(total) = 0.35938E-03 rms(broyden)= 0.35921E-03
rms(prec ) = 0.37211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3194
24.9591 11.1899 5.8510 5.8510 3.3432 3.3432 2.7299 2.7299 2.1917 1.3063
1.3063 1.2455 1.2455 1.0671 1.0671 1.0590 1.0590 0.9871 0.9871 0.8309
0.8309 0.8047 0.8047 0.8227 0.8227 0.8414 0.7605 0.6885 0.6885 0.4714
0.6190 0.5999 0.5999 0.5873 0.5617 0.4827 0.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.52169925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.50101897
PAW double counting = 24562.71063204 -23881.60313362
entropy T*S EENTRO = 0.00843843
eigenvalues EBANDS = -1641.91358959
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24479816 eV
energy without entropy = -333.25323659 energy(sigma->0) = -333.24761097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2672
total energy-change (2. order) :-0.3818080E-04 (-0.7479741E-06)
number of electron 256.0000118 magnetization 0.8813594
augmentation part -7.4487621 magnetization -0.0214225
Broyden mixing:
rms(total) = 0.35829E-03 rms(broyden)= 0.35823E-03
rms(prec ) = 0.37108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3150
25.0317 11.2018 6.0212 6.0212 3.7779 3.7779 2.6332 2.6332 2.1720 1.4737
1.4737 1.3342 1.3342 1.0708 1.0708 1.0119 1.0119 0.9753 0.9753 0.8612
0.8612 0.8718 0.8718 0.7955 0.7955 0.7960 0.7394 0.4714 0.6721 0.6721
0.6377 0.6054 0.6054 0.5970 0.5659 0.5449 0.5449 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.53459012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.50089107
PAW double counting = 24562.77387585 -23881.66636167
entropy T*S EENTRO = 0.00838170
eigenvalues EBANDS = -1641.90056803
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24483634 eV
energy without entropy = -333.25321804 energy(sigma->0) = -333.24763024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.3519993E-04 (-0.5305299E-06)
number of electron 256.0000118 magnetization 0.8799476
augmentation part -7.4487596 magnetization -0.0222395
Broyden mixing:
rms(total) = 0.28482E-03 rms(broyden)= 0.28480E-03
rms(prec ) = 0.29518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3144
25.0829 11.2113 6.3424 6.3424 3.9142 3.9142 2.7032 2.7032 1.8889 1.8889
1.7098 1.2804 1.2804 1.0733 1.0733 0.9916 0.9916 0.9775 0.9775 0.9986
0.9986 0.8477 0.8477 0.8006 0.8006 0.7656 0.7656 0.7193 0.7193 0.4714
0.6152 0.6152 0.6285 0.5742 0.5742 0.5930 0.5561 0.5561 0.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.53690049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.50044529
PAW double counting = 24562.71867920 -23881.61111662
entropy T*S EENTRO = 0.00829500
eigenvalues EBANDS = -1641.89780877
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24487154 eV
energy without entropy = -333.25316654 energy(sigma->0) = -333.24763654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.1662048E-04 (-0.4406206E-06)
number of electron 256.0000118 magnetization 0.8796566
augmentation part -7.4487596 magnetization -0.0213939
Broyden mixing:
rms(total) = 0.20273E-03 rms(broyden)= 0.20266E-03
rms(prec ) = 0.20864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2990
25.0942 11.2216 6.4015 6.4015 4.0374 4.0374 2.6974 2.6974 2.1786 2.1786
1.5017 1.2450 1.2450 1.0171 1.0171 0.9823 0.9823 1.0518 1.0518 1.0900
1.0900 0.8626 0.8626 0.8200 0.8200 0.7848 0.7848 0.7410 0.7410 0.7123
0.6801 0.5968 0.5968 0.6203 0.5999 0.4714 0.5640 0.5128 0.5128 0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.55015953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.50049020
PAW double counting = 24562.65360213 -23881.54601418
entropy T*S EENTRO = 0.00825017
eigenvalues EBANDS = -1641.88459180
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24488816 eV
energy without entropy = -333.25313833 energy(sigma->0) = -333.24763822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.4871883E-05 (-0.1848357E-06)
number of electron 256.0000118 magnetization 0.8796566
augmentation part -7.4487596 magnetization -0.0213939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26668.20159932
-Hartree energ DENC = -35798.55752618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.50059088
PAW double counting = 24562.63113360 -23881.52354438
entropy T*S EENTRO = 0.00822777
eigenvalues EBANDS = -1641.87730957
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.24489303 eV
energy without entropy = -333.25312080 energy(sigma->0) = -333.24763562
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -89.0057 2 -89.2229 3 -88.8929 4 -89.1371 5 -88.9985
6 -88.9307 7 -88.9612 8 -89.0212 9 -89.0440 10 -88.9857
11 -88.9355 12 -89.1613 13 -89.1836 14 -89.5920 15 -89.2205
16 -89.1037 17 -89.2059 18 -88.9612 19 -89.0398 20 -89.1237
21 -89.4695 22 -89.1446 23 -89.4866 24 -89.2033 25 -88.9337
26 -89.0336 27 -89.0617 28 -89.0472 29 -89.0801 30 -88.9722
31 -89.4474 32 -88.9874 33 -89.2502 34 -89.0940 35 -89.3043
36 -89.1434 37 -89.0120 38 -89.1209 39 -90.6568 40 -91.6674
41 -76.8707 42 -76.9336 43 -76.0253 44 -75.8185 45 -75.8126
46 -76.8917 47 -76.3222 48 -76.9018 49 -54.7733 50 -54.8079
51 -36.7528 52 -37.7597 53 -38.1588 54 -38.2431 55 -36.9809
56 -38.4201 57 -39.9599 58 -39.4510 59 -39.5570 60 -40.5566
61 -39.9092 62 -40.7052 63 -96.2416 64 -97.2498 65 -96.2199
66 -96.5875
E-fermi : 0.1486 XC(G=0): -5.3518 alpha+bet : -5.4570
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4213 1.00000
2 -21.2216 1.00000
3 -21.0331 1.00000
4 -20.8525 1.00000
5 -20.5813 1.00000
6 -20.2866 1.00000
7 -20.1684 1.00000
8 -19.9938 1.00000
9 -17.2916 1.00000
10 -16.6186 1.00000
11 -16.3343 1.00000
12 -15.8787 1.00000
13 -12.8915 1.00000
14 -12.2248 1.00000
15 -11.4264 1.00000
16 -11.0551 1.00000
17 -10.8824 1.00000
18 -10.5702 1.00000
19 -10.3925 1.00000
20 -10.2715 1.00000
21 -9.9921 1.00000
22 -9.8711 1.00000
23 -9.6852 1.00000
24 -9.5894 1.00000
25 -9.5552 1.00000
26 -9.4183 1.00000
27 -9.3396 1.00000
28 -9.2672 1.00000
29 -9.0669 1.00000
30 -8.9366 1.00000
31 -8.8236 1.00000
32 -8.7337 1.00000
33 -8.6289 1.00000
34 -8.3591 1.00000
35 -8.3010 1.00000
36 -8.0932 1.00000
37 -7.8783 1.00000
38 -7.7600 1.00000
39 -7.7559 1.00000
40 -7.7088 1.00000
41 -7.4359 1.00000
42 -7.2454 1.00000
43 -7.0631 1.00000
44 -6.9869 1.00000
45 -6.9219 1.00000
46 -6.8321 1.00000
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48 -6.6354 1.00000
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63 -5.2751 1.00000
64 -5.1838 1.00000
65 -5.0571 1.00000
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72 -4.5293 1.00000
73 -4.4400 1.00000
74 -4.2643 1.00000
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78 -3.9512 1.00000
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80 -3.8705 1.00000
81 -3.7879 1.00000
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85 -3.5030 1.00000
86 -3.4310 1.00000
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88 -3.2885 1.00000
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95 -2.8378 1.00000
96 -2.7968 1.00000
97 -2.7551 1.00000
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100 -2.5017 1.00000
101 -2.3470 1.00000
102 -2.1818 1.00000
103 -2.1553 1.00000
104 -2.1028 1.00000
105 -1.9796 1.00000
106 -1.9487 1.00000
107 -1.8740 1.00000
108 -1.7591 1.00000
109 -1.7186 1.00000
110 -1.6978 1.00000
111 -1.6411 1.00000
112 -1.6307 1.00000
113 -1.5926 1.00000
114 -1.4963 1.00000
115 -1.4206 1.00000
116 -1.3149 1.00000
117 -1.2673 1.00000
118 -1.1236 1.00000
119 -1.0389 1.00000
120 -0.9918 1.00000
121 -0.7159 1.00000
122 -0.5986 1.00000
123 -0.5278 1.00001
124 -0.3571 1.00102
125 -0.1702 1.02334
126 -0.1685 1.02374
127 -0.0863 1.03504
128 0.0351 0.90489
129 0.2632 0.09248
130 0.3417 -0.02114
131 0.6047 -0.00292
132 0.6674 -0.00075
133 0.6945 -0.00039
134 1.0321 -0.00000
135 1.1349 -0.00000
136 1.3862 -0.00000
137 1.4392 -0.00000
138 1.5893 -0.00000
139 1.7010 -0.00000
140 1.7397 -0.00000
141 1.8600 -0.00000
142 1.9010 -0.00000
143 1.9781 -0.00000
144 2.0413 -0.00000
145 2.1769 -0.00000
146 2.2910 -0.00000
147 2.3233 -0.00000
148 2.4118 -0.00000
149 2.4940 -0.00000
150 2.6701 -0.00000
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153 2.9876 -0.00000
154 3.0276 -0.00000
155 3.0795 -0.00000
156 3.1528 -0.00000
157 3.1960 -0.00000
158 3.3350 -0.00000
159 3.3663 -0.00000
160 3.4080 -0.00000
161 3.4930 -0.00000
162 3.5199 -0.00000
163 3.5658 -0.00000
164 3.6698 -0.00000
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166 3.7586 -0.00000
167 3.8042 -0.00000
168 3.8849 -0.00000
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170 4.0688 -0.00000
171 4.1129 -0.00000
172 4.1345 -0.00000
173 4.1963 -0.00000
174 4.2017 -0.00000
175 4.2893 -0.00000
176 4.3298 -0.00000
177 4.3727 -0.00000
178 4.4368 -0.00000
179 4.4908 -0.00000
180 4.5653 -0.00000
181 4.6249 -0.00000
182 4.7416 -0.00000
183 4.7582 -0.00000
184 4.8052 -0.00000
185 4.8414 -0.00000
186 5.0679 -0.00000
187 5.0890 -0.00000
188 5.1161 -0.00000
189 5.2018 -0.00000
190 5.2346 -0.00000
191 5.2723 -0.00000
192 5.3071 -0.00000
193 5.3190 -0.00000
194 5.3745 -0.00000
195 5.4328 -0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -21.4211 1.00000
2 -21.2170 1.00000
3 -21.0324 1.00000
4 -20.8543 1.00000
5 -20.5930 1.00000
6 -20.2865 1.00000
7 -20.1539 1.00000
8 -19.9990 1.00000
9 -17.2907 1.00000
10 -16.5753 1.00000
11 -16.3981 1.00000
12 -15.8605 1.00000
13 -12.8954 1.00000
14 -12.2238 1.00000
15 -11.2243 1.00000
16 -10.9872 1.00000
17 -10.7833 1.00000
18 -10.6186 1.00000
19 -10.4354 1.00000
20 -10.2327 1.00000
21 -10.1192 1.00000
22 -9.9362 1.00000
23 -9.8658 1.00000
24 -9.6908 1.00000
25 -9.5933 1.00000
26 -9.5094 1.00000
27 -9.4468 1.00000
28 -9.2981 1.00000
29 -9.1480 1.00000
30 -9.0400 1.00000
31 -8.9048 1.00000
32 -8.7313 1.00000
33 -8.6211 1.00000
34 -8.4730 1.00000
35 -8.3501 1.00000
36 -8.1502 1.00000
37 -7.9031 1.00000
38 -7.8179 1.00000
39 -7.7941 1.00000
40 -7.5498 1.00000
41 -7.3805 1.00000
42 -7.2883 1.00000
43 -7.0839 1.00000
44 -6.8959 1.00000
45 -6.8206 1.00000
46 -6.6896 1.00000
47 -6.5856 1.00000
48 -6.5304 1.00000
49 -6.3877 1.00000
50 -6.2992 1.00000
51 -6.2347 1.00000
52 -6.1718 1.00000
53 -6.0518 1.00000
54 -5.9605 1.00000
55 -5.9368 1.00000
56 -5.7871 1.00000
57 -5.7286 1.00000
58 -5.6351 1.00000
59 -5.5835 1.00000
60 -5.4859 1.00000
61 -5.4272 1.00000
62 -5.2926 1.00000
63 -5.1313 1.00000
64 -5.0396 1.00000
65 -4.9629 1.00000
66 -4.9098 1.00000
67 -4.8201 1.00000
68 -4.7350 1.00000
69 -4.6510 1.00000
70 -4.6035 1.00000
71 -4.5371 1.00000
72 -4.4647 1.00000
73 -4.3946 1.00000
74 -4.3181 1.00000
75 -4.2305 1.00000
76 -4.1812 1.00000
77 -4.1459 1.00000
78 -4.0360 1.00000
79 -3.9378 1.00000
80 -3.8893 1.00000
81 -3.8031 1.00000
82 -3.7611 1.00000
83 -3.6963 1.00000
84 -3.6418 1.00000
85 -3.5838 1.00000
86 -3.4878 1.00000
87 -3.4130 1.00000
88 -3.3851 1.00000
89 -3.3089 1.00000
90 -3.2424 1.00000
91 -3.1999 1.00000
92 -3.1513 1.00000
93 -3.0690 1.00000
94 -3.0371 1.00000
95 -2.9574 1.00000
96 -2.9022 1.00000
97 -2.7438 1.00000
98 -2.7105 1.00000
99 -2.6740 1.00000
100 -2.6123 1.00000
101 -2.5523 1.00000
102 -2.4332 1.00000
103 -2.3916 1.00000
104 -2.3218 1.00000
105 -2.2700 1.00000
106 -2.2033 1.00000
107 -2.0988 1.00000
108 -2.0159 1.00000
109 -1.9385 1.00000
110 -1.8327 1.00000
111 -1.7793 1.00000
112 -1.7230 1.00000
113 -1.6927 1.00000
114 -1.6440 1.00000
115 -1.5723 1.00000
116 -1.5209 1.00000
117 -1.3927 1.00000
118 -1.3606 1.00000
119 -1.2177 1.00000
120 -1.1803 1.00000
121 -1.1339 1.00000
122 -1.0157 1.00000
123 -0.8322 1.00000
124 -0.5647 1.00000
125 -0.4658 1.00006
126 -0.3922 1.00044
127 -0.1910 1.01864
128 -0.0375 1.01633
129 0.1251 0.59894
130 0.4249 -0.03243
131 0.5967 -0.00341
132 0.6800 -0.00056
133 0.7514 -0.00009
134 1.0673 -0.00000
135 1.4508 -0.00000
136 1.5442 -0.00000
137 1.6567 -0.00000
138 1.8021 -0.00000
139 1.8616 -0.00000
140 2.1691 -0.00000
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143 2.4576 -0.00000
144 2.4914 -0.00000
145 2.5534 -0.00000
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148 2.8027 -0.00000
149 2.8772 -0.00000
150 2.9906 -0.00000
151 3.0247 -0.00000
152 3.1900 -0.00000
153 3.2632 -0.00000
154 3.3371 -0.00000
155 3.4105 -0.00000
156 3.4657 -0.00000
157 3.4936 -0.00000
158 3.5712 -0.00000
159 3.6559 -0.00000
160 3.6859 -0.00000
161 3.7115 -0.00000
162 3.7786 -0.00000
163 3.8457 -0.00000
164 3.8913 -0.00000
165 3.9815 -0.00000
166 4.0121 -0.00000
167 4.0669 -0.00000
168 4.0987 -0.00000
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193 5.3321 -0.00000
194 5.3609 -0.00000
195 5.3824 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.4212 1.00000
2 -21.2208 1.00000
3 -21.0341 1.00000
4 -20.8520 1.00000
5 -20.5812 1.00000
6 -20.2865 1.00000
7 -20.1667 1.00000
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28 -9.1346 1.00000
29 -9.0841 1.00000
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100 -2.4355 1.00000
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110 -1.7056 1.00000
111 -1.6789 1.00000
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122 -0.7073 1.00000
123 -0.4814 1.00004
124 -0.3866 1.00051
125 -0.2918 1.00394
126 -0.1222 1.03332
127 -0.1170 1.03403
128 0.0663 0.81788
129 0.2431 0.14546
130 0.5355 -0.00983
131 0.6150 -0.00237
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133 0.7194 -0.00021
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 86.77062 86.77062 86.77062
Ewald 31054.82291-35479.85149 31093.18853 79.26231 141.34449 -58.17256
Hartree 33742.64659-31437.95247 33493.88980 26.77072 46.88625 -58.25785
E(xc) -916.25725 -915.24895 -914.73004 0.18847 0.51776 -0.11449
Local -68284.69139 63507.43647-67990.22214 -97.35764 -170.48657 122.46811
n-local 1650.35028 1625.66883 1637.73510 1.45366 0.36357 1.29634
augment -258.41420 -260.37381 -260.86402 -0.01857 -0.68929 -0.24133
Kinetic 2923.78210 2871.63932 2859.93636 -10.79858 -21.51356 -6.57009
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9903292 -1.9115027 5.7042101 -0.4996297 -3.5773470 0.4081284
in kB -0.7543904 -1.4561010 4.3452231 -0.3805965 -2.7250698 0.3108948
external PRESSURE = 0.7115772 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.274E+02 -.109E+03 0.186E+02 -.256E+02 0.111E+03 -.190E+02 0.998E+00 0.458E+00 0.229E+00 -.132E-04 0.253E-04 -.463E-04
0.391E+02 -.102E+03 0.326E+02 -.422E+02 0.101E+03 -.348E+02 0.456E+01 0.649E+00 0.173E+01 -.154E-04 0.566E-05 -.267E-04
-.329E+02 -.129E+03 0.156E+02 0.367E+02 0.135E+03 -.171E+02 -.407E+01 -.432E+01 0.156E+01 0.284E-04 0.619E-04 -.443E-04
0.729E+01 -.153E+03 0.135E+01 -.667E+01 0.158E+03 -.862E+00 -.424E+00 -.534E+01 -.331E+00 -.239E-05 0.263E-04 0.128E-04
0.546E+01 -.988E+02 0.452E+02 -.510E+01 0.986E+02 -.440E+02 0.202E+00 0.129E+01 0.288E+01 0.530E-05 0.198E-04 -.765E-04
-.363E+00 -.102E+03 -.464E+02 0.290E+00 0.994E+02 0.540E+02 0.776E+00 0.163E+01 -.624E+01 0.110E-04 0.256E-04 0.284E-04
-.360E+02 -.477E+02 -.421E+02 0.410E+02 0.484E+02 0.478E+02 -.505E+01 -.734E+00 -.586E+01 0.253E-04 -.978E-05 0.295E-04
-.287E+02 -.809E+02 0.497E+02 0.328E+02 0.819E+02 -.561E+02 -.413E+01 -.930E+00 0.643E+01 -.597E-04 0.310E-04 0.523E-04
0.326E+02 -.753E+02 -.503E+02 -.369E+02 0.758E+02 0.565E+02 0.439E+01 -.539E+00 -.627E+01 0.298E-03 0.539E-04 -.334E-03
-.574E+01 -.138E+03 -.209E+02 0.529E+01 0.144E+03 0.239E+02 0.476E+00 -.639E+01 -.327E+01 -.343E-04 0.446E-03 0.211E-03
-.462E+02 -.684E+02 -.314E+02 0.521E+02 0.687E+02 0.360E+02 -.585E+01 -.340E+00 -.463E+01 -.286E-03 0.519E-04 -.228E-03
-.118E+02 0.270E+02 -.692E+02 0.129E+02 -.270E+02 0.757E+02 -.112E+01 -.435E-02 -.658E+01 0.871E-04 0.270E-04 0.472E-03
-.111E+03 -.757E+03 -.147E+03 0.113E+03 0.758E+03 0.149E+03 -.219E+01 -.763E+00 -.123E+01 0.531E-04 0.134E-03 0.362E-03
-.525E+02 -.767E+03 0.149E+03 0.538E+02 0.769E+03 -.151E+03 -.135E+01 -.126E+01 0.183E+01 0.308E-04 0.145E-03 -.292E-03
0.108E+03 -.790E+03 -.138E+03 -.110E+03 0.791E+03 0.139E+03 0.207E+01 -.107E+01 -.176E+01 -.606E-04 0.156E-03 0.401E-03
-.677E+02 -.657E+03 -.815E+02 0.699E+02 0.657E+03 0.836E+02 -.271E+01 -.692E-01 -.238E+01 -.395E-04 -.460E-04 0.673E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.726E+02 -.420E+02 -.284E-13 -.205E-11 -.242E-12 0.428E+02 -.725E+02 0.420E+02 0.262E-03 0.460E-02 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06109 11.62396 0.80891 0.014323 -0.003909 -0.001197
0.01220 13.56755 4.86378 -0.019837 -0.009192 -0.000805
1.87013 11.66483 2.26071 -0.004327 0.003023 0.015827
1.89203 13.68747 3.49512 -0.043046 -0.101270 -0.031489
7.61704 5.89078 4.78190 0.027921 0.078679 -0.132433
1.86971 5.89078 3.53578 0.246763 -0.154052 0.129068
7.61704 7.73750 0.77880 0.093286 -0.114184 -0.702666
1.86971 7.73750 2.12024 -0.202860 0.164992 -0.151347
7.61704 9.67506 4.82774 0.202223 -0.241201 0.035926
1.86971 9.67506 3.48994 0.076398 -0.280748 0.062405
0.02906 11.60817 6.14840 0.012148 0.001054 -0.024333
7.65804 13.63872 10.33316 -0.007968 -0.010045 0.025482
1.90552 11.71830 7.59161 -0.004603 -0.026626 0.022054
1.83102 13.73704 8.93407 0.018737 -0.280557 0.121802
1.86971 5.89078 8.95441 -0.763519 -0.164660 -0.011732
7.61704 7.73750 6.19743 -0.011876 -0.087602 0.049002
1.86971 7.73750 7.53887 0.501015 0.265192 -0.039303
7.61704 9.67506 10.24637 0.444571 -0.310511 0.537116
1.86971 9.67506 8.90857 0.068408 0.211012 -0.351397
3.68326 11.62951 0.80922 -0.015919 0.003728 -0.018524
3.83958 13.66190 4.77094 -0.107501 -1.083200 -0.560582
5.70770 11.60622 2.15081 -0.014030 -0.025196 0.042767
5.77947 13.53656 3.47095 0.035921 -0.116582 0.000359
3.78549 5.89078 4.78190 0.003848 0.424238 0.409981
5.70126 5.89078 3.53578 -0.267937 -0.183894 0.121849
3.78549 7.73750 0.77880 -0.079211 -0.074421 0.115638
5.70126 7.73750 2.12024 0.188869 0.157355 -0.123544
3.78549 9.67506 4.82774 -0.141494 -0.237171 0.542192
5.70126 9.67506 3.48994 -0.089970 -0.118598 -0.010570
3.75002 11.68818 6.09214 -0.028341 -0.082520 -0.027570
3.69515 13.68465 10.34617 0.000753 -0.017981 0.005632
5.69933 11.57253 7.34120 0.002987 0.000309 -0.004073
5.67934 13.17155 9.13594 -0.002125 0.032212 -0.014262
3.78549 5.89078 10.20053 0.048950 0.519419 -0.221786
5.70126 5.89078 8.95441 0.652822 0.008125 0.151550
5.70126 7.73750 7.53887 -0.447824 -0.062308 -0.075053
3.78549 9.67506 10.24637 -0.415606 -0.358549 0.275036
5.70126 9.67506 8.90857 -0.096792 0.394595 -0.631123
1.74077 16.85910 8.28835 0.224483 -0.435615 0.605428
4.14503 16.70786 5.66083 -1.367943 -0.152010 1.186567
1.66284 15.20953 8.10388 0.012361 0.248881 -0.078161
3.90162 15.10547 5.54703 -0.119076 1.199365 0.851279
7.53079 14.85994 5.90789 0.017248 0.036956 0.060132
1.74672 15.09020 2.62434 0.100606 0.101750 -0.046725
0.03475 15.04392 0.35899 -0.064724 0.090633 0.091471
5.77915 14.85600 2.36185 0.119510 0.178177 -0.022232
3.66803 14.97378 0.58257 -0.012861 0.038529 0.029522
5.60322 11.61571 9.90180 0.010557 0.006363 0.040349
1.74534 17.59631 6.65237 -0.012327 -0.175033 -1.061302
3.84300 19.91392 5.61150 -3.734174 -3.098892 -5.364238
2.22023 19.47322 5.50062 2.846736 2.390491 -0.187522
0.69412 17.42486 6.23195 1.476053 -0.244865 -0.426597
4.51254 20.70162 5.35581 -0.339678 1.691600 0.007334
1.85012 18.69110 6.69905 0.191066 -0.025462 0.157299
3.82021 19.24925 4.47297 0.554774 1.051488 4.075477
3.75195 19.61306 6.60819 0.703469 -1.307542 1.352488
0.52151 14.92877 6.64248 -0.032636 -0.006042 -0.114394
2.29494 15.18232 1.80460 -0.023295 -0.023076 0.033920
7.11879 15.08685 1.16022 0.054593 -0.046015 -0.094751
5.70510 15.73214 2.83787 0.026520 -0.507866 -0.208503
4.45517 14.99440 1.19133 0.010853 -0.028174 -0.004621
5.77598 11.63070 0.05276 -0.023017 0.010478 -0.040647
3.37193 17.42493 9.36499 0.141059 0.020797 0.296193
5.03042 17.24010 3.86695 -0.105616 0.659338 -0.325165
0.15129 17.61133 9.36391 -0.006183 -0.048750 -0.066278
5.63678 16.97782 7.05634 -0.523516 0.255537 -0.276217
-----------------------------------------------------------------------------------
total drift: -0.033579 0.015315 0.019578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -333.2448930299 eV
energy without entropy= -333.2531207973 energy(sigma->0) = -333.24763562
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 0.6 %
volume of typ 3: 0.2 %
volume of typ 4: 0.1 %
volume of typ 5: 0.8 %
total charge
# of ion s p d tot
------------------------------------------
1 0.737 0.915 0.062 1.713
2 0.709 0.937 0.162 1.808
3 0.728 0.950 0.063 1.741
4 0.709 0.941 0.167 1.818
5 0.761 0.874 0.051 1.686
6 0.764 0.872 0.050 1.687
7 0.757 0.846 0.045 1.648
8 0.733 0.910 0.068 1.711
9 0.730 0.927 0.063 1.719
10 0.732 0.919 0.066 1.717
11 0.727 0.944 0.062 1.733
12 0.715 0.933 0.169 1.817
13 0.726 0.897 0.054 1.677
14 0.709 0.912 0.145 1.767
15 0.830 0.731 0.035 1.595
16 0.739 0.899 0.068 1.707
17 0.778 0.809 0.049 1.637
18 0.737 0.906 0.064 1.707
19 0.733 0.904 0.061 1.698
20 0.736 0.896 0.062 1.695
21 0.712 0.932 0.171 1.815
22 0.728 0.924 0.060 1.713
23 0.714 0.924 0.136 1.774
24 0.821 0.748 0.036 1.605
25 0.763 0.873 0.050 1.687
26 0.737 0.913 0.066 1.716
27 0.732 0.909 0.068 1.710
28 0.760 0.839 0.047 1.646
29 0.730 0.917 0.065 1.712
30 0.725 0.925 0.061 1.711
31 0.719 0.903 0.152 1.774
32 0.744 0.902 0.059 1.706
33 0.743 0.894 0.117 1.754
34 0.764 0.871 0.049 1.685
35 0.827 0.731 0.034 1.592
36 0.783 0.811 0.048 1.642
37 0.739 0.908 0.063 1.710
38 0.733 0.868 0.086 1.687
39 0.669 0.904 0.303 1.876
40 0.672 0.789 0.243 1.703
41 1.241 2.942 0.005 4.188
42 1.240 2.974 0.005 4.219
43 1.248 2.935 0.010 4.193
44 1.248 2.933 0.010 4.191
45 1.249 2.937 0.010 4.197
46 1.248 2.928 0.009 4.186
47 1.249 2.932 0.010 4.190
48 1.275 2.924 0.012 4.211
49 0.682 1.373 0.013 2.069
50 0.677 1.359 0.015 2.051
51 0.106 0.000 0.000 0.107
52 0.149 0.002 0.000 0.151
53 0.167 0.003 0.000 0.170
54 0.159 0.003 0.000 0.162
55 0.126 0.001 0.000 0.127
56 0.171 0.003 0.000 0.174
57 0.147 0.006 0.000 0.153
58 0.143 0.006 0.000 0.150
59 0.144 0.006 0.000 0.151
60 0.144 0.006 0.000 0.150
61 0.143 0.006 0.000 0.149
62 0.148 0.006 0.000 0.154
63 1.329 2.850 0.018 4.198
64 1.331 2.847 0.019 4.197
65 1.330 2.838 0.017 4.185
66 1.337 2.822 0.019 4.178
--------------------------------------------------
tot 48.04 73.05 3.66 124.75
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 -0.001 -0.000 -0.000 -0.001
3 -0.000 0.002 -0.000 0.001
4 0.001 0.002 0.000 0.003
5 -0.014 -0.093 0.006 -0.101
6 0.014 0.102 -0.001 0.114
7 0.002 0.011 0.001 0.013
8 0.000 0.002 0.003 0.005
9 -0.002 -0.006 -0.001 -0.010
10 0.002 0.006 0.000 0.008
11 -0.001 -0.003 -0.000 -0.003
12 -0.000 -0.001 -0.000 -0.001
13 0.001 0.003 0.000 0.004
14 0.000 0.001 0.000 0.001
15 0.005 0.038 -0.001 0.041
16 0.002 0.005 -0.000 0.007
17 -0.002 0.009 0.001 0.008
18 0.001 0.005 0.000 0.006
19 0.001 0.004 0.001 0.006
20 -0.000 -0.001 -0.000 -0.001
21 -0.001 -0.001 -0.000 -0.002
22 0.000 0.000 0.000 0.001
23 0.001 0.001 0.000 0.002
24 0.007 0.077 0.002 0.087
25 0.014 0.102 -0.001 0.115
26 0.001 -0.002 -0.001 -0.003
27 0.000 0.001 0.003 0.004
28 -0.007 -0.024 0.000 -0.030
29 0.002 0.006 -0.000 0.008
30 -0.001 -0.001 -0.000 -0.002
31 -0.000 -0.001 0.000 -0.001
32 0.002 0.007 0.000 0.009
33 0.000 0.001 -0.000 0.002
34 -0.010 -0.065 0.002 -0.072
35 0.008 0.073 -0.001 0.081
36 -0.002 0.019 0.002 0.019
37 -0.001 -0.006 -0.001 -0.007
38 0.001 0.007 0.002 0.010
39 0.000 0.000 -0.000 0.000
40 -0.000 -0.000 -0.000 -0.000
41 0.000 0.000 0.000 0.000
42 -0.000 -0.000 -0.000 -0.000
43 -0.000 -0.002 0.000 -0.002
44 0.000 0.002 0.000 0.002
45 0.000 0.000 -0.000 0.000
46 0.000 0.000 0.000 0.001
47 -0.000 -0.001 -0.000 -0.001
48 0.001 0.000 0.000 0.001
49 -0.000 -0.000 0.000 -0.001
50 -0.000 -0.000 0.000 -0.000
51 0.000 -0.000 -0.000 0.000
52 0.000 -0.000 -0.000 0.000
53 0.000 -0.000 -0.000 0.000
54 0.000 -0.000 -0.000 0.000
55 0.000 0.000 0.000 0.000
56 0.000 -0.000 -0.000 0.000
57 0.000 -0.000 -0.000 0.000
58 0.000 0.000 0.000 0.000
59 -0.000 0.000 0.000 -0.000
60 0.000 0.000 0.000 0.000
61 0.000 -0.000 -0.000 0.000
62 0.000 -0.000 -0.000 0.000
63 -0.000 -0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 -0.000 -0.000 0.000 -0.000
66 0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.02 0.28 0.01 0.32
total amount of memory used by VASP MPI-rank0 1331690. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6116. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 405. kBytes
wavefun : 967774. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2668.323
User time (sec): 2663.980
System time (sec): 4.344
Elapsed time (sec): 2668.121
Maximum memory used (kb): 2305136.
Average memory used (kb): N/A
Minor page faults: 241059
Major page faults: 0
Voluntary context switches: 27084