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 22:56:30
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 0.009 0.459 0.074- 3 2.32 18 2.40 12 2.40 22 2.42
2 0.003 0.536 0.447- 43 1.67 4 2.33 11 2.34 23 2.35
3 0.245 0.461 0.207- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.248 0.541 0.321- 44 1.66 21 2.33 2 2.33 3 2.37
5 0.995 0.233 0.440- 6 2.29 25 2.29 16 2.33
6 0.245 0.233 0.325- 5 2.29 24 2.29 8 2.33
7 0.995 0.306 0.070- 8 2.34 27 2.34 18 2.37
8 0.245 0.306 0.194- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.995 0.383 0.444- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.245 0.383 0.321- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.005 0.459 0.566- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.001 0.539 0.953- 45 1.65 14 2.31 33 2.36 1 2.40
13 0.250 0.464 0.699- 11 2.37 30 2.38 14 2.43 19 2.43
14 0.240 0.543 0.823- 41 1.70 12 2.31 31 2.34 13 2.43
15 0.245 0.233 0.825- 34 2.29 17 2.33
16 0.995 0.306 0.570- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.245 0.306 0.694- 15 2.33 16 2.34 19 2.37
18 0.995 0.383 0.944- 19 2.34 38 2.34 7 2.37 1 2.40
19 0.245 0.383 0.821- 18 2.34 37 2.34 17 2.37 13 2.43
20 0.481 0.460 0.073- 3 2.32 37 2.41 22 2.43 31 2.43
21 0.502 0.540 0.439- 42 1.65 4 2.33 23 2.34 30 2.38
22 0.745 0.459 0.197- 23 2.34 29 2.35 1 2.42 20 2.43
23 0.756 0.535 0.319- 46 1.72 21 2.34 22 2.34 2 2.35
24 0.495 0.233 0.440- 6 2.29 25 2.29
25 0.745 0.233 0.325- 5 2.29 24 2.29 27 2.33
26 0.495 0.306 0.070- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.745 0.306 0.194- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.495 0.383 0.444- 10 2.34 29 2.34 30 2.38
29 0.745 0.383 0.321- 9 2.34 28 2.34 22 2.35 27 2.37
30 0.491 0.462 0.561- 32 2.32 13 2.38 21 2.38 28 2.38
31 0.483 0.541 0.953- 47 1.68 14 2.34 33 2.38 20 2.43
32 0.745 0.458 0.676- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.742 0.521 0.842- 48 1.74 12 2.36 31 2.38 32 2.40
34 0.495 0.233 0.940- 15 2.29 35 2.29 26 2.33
35 0.745 0.233 0.825- 34 2.29 36 2.33
36 0.745 0.306 0.694- 35 2.33 16 2.34 38 2.37
37 0.495 0.383 0.944- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.745 0.383 0.821- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.221 0.667 0.767- 41 1.66 49 1.80 63 2.03 65 2.07
40 0.554 0.661 0.522- 42 1.64 66 2.05 64 2.06
41 0.215 0.602 0.749- 39 1.66 14 1.70
42 0.509 0.598 0.509- 40 1.64 21 1.65
43 0.985 0.587 0.544- 57 0.99 2 1.67
44 0.231 0.597 0.241- 58 0.99 4 1.66
45 0.006 0.594 0.034- 59 0.99 12 1.65
46 0.755 0.587 0.216- 60 1.00 23 1.72
47 0.480 0.592 0.052- 61 1.00 31 1.68
48 0.731 0.459 0.912- 62 1.00 33 1.74 38 2.18
49 0.211 0.697 0.617- 54 1.10 52 1.13 39 1.80
50 0.515 0.776 0.523- 56 1.04 53 1.05
51 0.270 0.755 0.515-
52 0.072 0.691 0.584- 49 1.13
53 0.596 0.808 0.500- 50 1.05
54 0.228 0.740 0.625- 49 1.10
55 0.479 0.756 0.414-
56 0.477 0.768 0.613- 50 1.04
57 0.070 0.590 0.612- 43 0.99
58 0.301 0.600 0.165- 44 0.99
59 0.929 0.596 0.107- 45 0.99
60 0.748 0.622 0.261- 46 1.00
61 0.582 0.593 0.108- 47 1.00
62 0.755 0.460 0.003- 48 1.00
63 0.435 0.690 0.864- 39 2.03
64 0.684 0.680 0.362- 40 2.06
65 0.016 0.695 0.871- 39 2.07
66 0.736 0.666 0.661- 40 2.05
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)
0.008689230 0.459341250 0.073687840
0.003319140 0.536314600 0.447302450
0.245110250 0.461301080 0.207246480
0.248486880 0.541209160 0.321000800
0.994990670 0.233349160 0.439787490
0.244990670 0.233349160 0.324802090
0.994990670 0.306266520 0.070404630
0.244990670 0.306266520 0.194184950
0.994990670 0.382770650 0.444017080
0.244990670 0.382770650 0.320572500
0.005082570 0.459019440 0.566006260
0.000558730 0.538719590 0.952772490
0.249807250 0.463595460 0.699286700
0.239527980 0.543332580 0.823476120
0.244990670 0.233349160 0.824802090
0.994990670 0.306266520 0.570404630
0.244990670 0.306266520 0.694184950
0.994990670 0.382770650 0.944017080
0.244990670 0.382770650 0.820572500
0.481402750 0.459971520 0.073080750
0.502262590 0.540187800 0.438794210
0.745377070 0.458886040 0.197147120
0.755525530 0.535093150 0.318933690
0.494990670 0.233349160 0.439787490
0.744990670 0.233349160 0.324802090
0.494990670 0.306266520 0.070404630
0.744990670 0.306266520 0.194184950
0.494990670 0.382770650 0.444017080
0.744990670 0.382770650 0.320572500
0.490537010 0.462283060 0.560972010
0.483365250 0.541263590 0.953222300
0.745038430 0.457670960 0.676111710
0.742284690 0.520759440 0.841782120
0.494990670 0.233349160 0.939787490
0.744990670 0.233349160 0.824802090
0.744990670 0.306266520 0.694184950
0.494990670 0.382770650 0.944017080
0.744990670 0.382770650 0.820572500
0.221462020 0.667125430 0.767246170
0.554482210 0.660796320 0.522179200
0.214871700 0.602009940 0.748817460
0.508601320 0.597907040 0.508690790
0.984957430 0.587198570 0.543891580
0.230663500 0.596837650 0.241497050
0.006394970 0.593868590 0.033543500
0.754696140 0.586939460 0.216182010
0.479885450 0.592253840 0.051933900
0.731003450 0.459323140 0.912449770
0.210839680 0.697373530 0.616648030
0.514737320 0.775936940 0.522886160
0.270336280 0.755360570 0.515352200
0.072197710 0.691437840 0.583851070
0.596233980 0.807532070 0.499692610
0.228022680 0.740483490 0.624732880
0.478881010 0.755753660 0.414166870
0.476950700 0.767976950 0.612992890
0.070026460 0.590069480 0.611778600
0.300750610 0.600362420 0.165173580
0.928945270 0.595627900 0.106572820
0.748257770 0.621688780 0.260655220
0.582294550 0.592989090 0.108492680
0.755163640 0.459847320 0.003427740
0.435324260 0.690283700 0.863965770
0.683545910 0.680221470 0.361853230
0.015945050 0.695492010 0.871303860
0.735937560 0.666054100 0.660748530
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)
0.00868923 0.45934125 0.07368784
0.00331914 0.53631460 0.44730245
0.24511025 0.46130108 0.20724648
0.24848688 0.54120916 0.32100080
0.99499067 0.23334916 0.43978749
0.24499067 0.23334916 0.32480209
0.99499067 0.30626652 0.07040463
0.24499067 0.30626652 0.19418495
0.99499067 0.38277065 0.44401708
0.24499067 0.38277065 0.32057250
0.00508257 0.45901944 0.56600626
0.00055873 0.53871959 0.95277249
0.24980725 0.46359546 0.69928670
0.23952798 0.54333258 0.82347612
0.24499067 0.23334916 0.82480209
0.99499067 0.30626652 0.57040463
0.24499067 0.30626652 0.69418495
0.99499067 0.38277065 0.94401708
0.24499067 0.38277065 0.82057250
0.48140275 0.45997152 0.07308075
0.50226259 0.54018780 0.43879421
0.74537707 0.45888604 0.19714712
0.75552553 0.53509315 0.31893369
0.49499067 0.23334916 0.43978749
0.74499067 0.23334916 0.32480209
0.49499067 0.30626652 0.07040463
0.74499067 0.30626652 0.19418495
0.49499067 0.38277065 0.44401708
0.74499067 0.38277065 0.32057250
0.49053701 0.46228306 0.56097201
0.48336525 0.54126359 0.95322230
0.74503843 0.45767096 0.67611171
0.74228469 0.52075944 0.84178212
0.49499067 0.23334916 0.93978749
0.74499067 0.23334916 0.82480209
0.74499067 0.30626652 0.69418495
0.49499067 0.38277065 0.94401708
0.74499067 0.38277065 0.82057250
0.22146202 0.66712543 0.76724617
0.55448221 0.66079632 0.52217920
0.21487170 0.60200994 0.74881746
0.50860132 0.59790704 0.50869079
0.98495743 0.58719857 0.54389158
0.23066350 0.59683765 0.24149705
0.00639497 0.59386859 0.03354350
0.75469614 0.58693946 0.21618201
0.47988545 0.59225384 0.05193390
0.73100345 0.45932314 0.91244977
0.21083968 0.69737353 0.61664803
0.51473732 0.77593694 0.52288616
0.27033628 0.75536057 0.51535220
0.07219771 0.69143784 0.58385107
0.59623398 0.80753207 0.49969261
0.22802268 0.74048349 0.62473288
0.47888101 0.75575366 0.41416687
0.47695070 0.76797695 0.61299289
0.07002646 0.59006948 0.61177860
0.30075061 0.60036242 0.16517358
0.92894527 0.59562790 0.10657282
0.74825777 0.62168878 0.26065522
0.58229455 0.59298909 0.10849268
0.75516364 0.45984732 0.00342774
0.43532426 0.69028370 0.86396577
0.68354591 0.68022147 0.36185323
0.01594505 0.69549201 0.87130386
0.73593756 0.66605410 0.66074853
position of ions in cartesian coordinates (Angst):
0.06658644 11.63336837 0.79857428
0.02543490 13.58281082 4.84753295
1.87830436 11.68300341 2.24598399
1.90417981 13.70677143 3.47876913
7.62471300 5.90984750 4.76609137
1.87738800 5.90984750 3.51996470
7.62471300 7.75656714 0.76299328
1.87738800 7.75656714 2.10443279
7.62471300 9.69412604 4.81192854
1.87738800 9.69412604 3.47412753
0.03894824 11.62521814 6.13395700
0.00428160 13.64372008 10.32544319
1.91429794 11.74111134 7.57835178
1.83552686 13.76054959 8.92422482
1.87738800 5.90984750 8.93859470
7.62471300 7.75656714 6.18162328
1.87738800 7.75656714 7.52306279
7.62471300 9.69412604 10.23055854
1.87738800 9.69412604 8.89275753
3.68903741 11.64933071 0.79199509
3.84888845 13.68090426 4.75532694
5.71189903 11.62183963 2.13653460
5.78966769 13.55187614 3.45636732
3.79316300 5.90984750 4.76609137
5.70893800 5.90984750 3.51996470
3.79316300 7.75656714 0.76299328
5.70893800 7.75656714 2.10443279
3.79316300 9.69412604 4.81192854
5.70893800 9.69412604 3.47412753
3.75903416 11.70787323 6.07939953
3.70407625 13.70814993 10.33031790
5.70930399 11.59106627 7.32719839
5.68820181 13.18885773 9.12261170
3.79316300 5.90984750 10.18472137
5.70893800 5.90984750 8.93859470
5.70893800 7.75656714 7.52306279
3.79316300 9.69412604 10.23055854
5.70893800 9.69412604 8.89275753
1.69708561 16.89575207 8.31484623
4.24905262 16.73545976 5.65899176
1.64658332 15.24662414 8.11512951
3.89746278 15.14271328 5.51281435
7.54782728 14.87150842 5.89429446
1.76759747 15.11562969 2.61716632
0.04900529 15.04043468 0.36351963
5.78331199 14.86494615 2.34282065
3.67741019 14.99953920 0.56282118
5.60175254 11.63290971 9.88845539
1.61568555 17.66182150 6.68277503
3.94448356 19.65153413 5.66665327
2.07161395 19.13041287 5.58500578
0.55325827 17.51149302 6.32734585
4.56900061 20.45171871 5.41529873
1.74736060 18.75363296 6.77039265
3.66971307 19.14036834 4.48843405
3.65492091 19.44993783 6.64316333
0.53661977 14.94421766 6.63000375
2.30468200 15.20489872 1.79002903
7.11860050 15.08499132 1.15495736
5.73397412 15.74501438 2.82478839
4.46218137 15.01816029 1.17576338
5.78689449 11.64618520 0.03714731
3.33593334 17.48226304 9.36302168
5.23808066 17.22742499 3.92149754
0.12218851 17.61416974 9.44254647
5.63956312 16.86861935 7.16070361
--------------------------------------------------------------------------------------------------------
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 1331694. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6120. 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 4209 (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) : 0.1339464E+04 (-0.8245315E+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 = 26925.42409232
-Hartree energ DENC = -35619.97153591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.32727580
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.01152680
eigenvalues EBANDS = -396.00644170
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1339.46373890 eV
energy without entropy = 1339.45221210 energy(sigma->0) = 1339.45989663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.1438114E+04 (-0.1357132E+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 = 26925.42409232
-Hartree energ DENC = -35619.97153591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.32727580
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.01712927
eigenvalues EBANDS = -1834.12584851
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.65006544 eV
energy without entropy = -98.66719471 energy(sigma->0) = -98.65577519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.2141729E+03 (-0.2098200E+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 = 26925.42409232
-Hartree energ DENC = -35619.97153591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.32727580
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00619547
eigenvalues EBANDS = -2048.28776787
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -312.82291860 eV
energy without entropy = -312.82911407 energy(sigma->0) = -312.82498375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.8846620E+01 (-0.8809789E+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 = 26925.42409232
-Hartree energ DENC = -35619.97153591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.32727580
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = -0.00135042
eigenvalues EBANDS = -2057.12684152
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.66953814 eV
energy without entropy = -321.66818771 energy(sigma->0) = -321.66908800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) :-0.3170567E+00 (-0.3168135E+00)
number of electron 256.0000041 magnetization 60.5284931
augmentation part -6.2816852 magnetization 53.4518608
Broyden mixing:
rms(total) = 0.48251E+01 rms(broyden)= 0.48237E+01
rms(prec ) = 0.49576E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -35619.97153591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.32727580
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = -0.00210876
eigenvalues EBANDS = -2057.44313991
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.98659487 eV
energy without entropy = -321.98448611 energy(sigma->0) = -321.98589195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3716
total energy-change (2. order) : 0.9706640E+02 (-0.2915018E+02)
number of electron 256.0000036 magnetization 56.1239375
augmentation part -7.2249255 magnetization 47.5033224
Broyden mixing:
rms(total) = 0.28690E+01 rms(broyden)= 0.28678E+01
rms(prec ) = 0.30587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -35898.72176210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.64082564
PAW double counting = 13204.99086781 -12522.13397038
entropy T*S EENTRO = -0.05870854
eigenvalues EBANDS = -1752.43347642
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -224.92019615 eV
energy without entropy = -224.86148761 energy(sigma->0) = -224.90062664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3653
total energy-change (2. order) :-0.1305925E+02 (-0.6738051E+01)
number of electron 256.0000035 magnetization 51.9917715
augmentation part -7.6363666 magnetization 41.6248350
Broyden mixing:
rms(total) = 0.20275E+01 rms(broyden)= 0.20269E+01
rms(prec ) = 0.22510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
1.1322 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -35951.43835109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.08053471
PAW double counting = 18197.03666979 -17516.11714821
entropy T*S EENTRO = 0.00358676
eigenvalues EBANDS = -1704.34077016
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.97945035 eV
energy without entropy = -237.98303711 energy(sigma->0) = -237.98064594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2765175E+01 (-0.2300358E+01)
number of electron 256.0000034 magnetization 46.6317931
augmentation part -7.7151673 magnetization 37.1614817
Broyden mixing:
rms(total) = 0.16052E+01 rms(broyden)= 0.16048E+01
rms(prec ) = 0.18209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9566
1.4690 0.9378 0.4631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36063.78181189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.50845325
PAW double counting = 21595.51180579 -20915.18704493
entropy T*S EENTRO = -0.00607595
eigenvalues EBANDS = -1590.05562954
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.21427542 eV
energy without entropy = -235.20819947 energy(sigma->0) = -235.21225010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.7178422E+01 (-0.4454011E+01)
number of electron 256.0000034 magnetization 42.0140693
augmentation part -7.5091456 magnetization 32.2473496
Broyden mixing:
rms(total) = 0.13010E+01 rms(broyden)= 0.13004E+01
rms(prec ) = 0.14472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
1.9605 1.0165 0.6929 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36072.22538145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.40931359
PAW double counting = 24397.20791469 -23717.26684691
entropy T*S EENTRO = -0.01260994
eigenvalues EBANDS = -1585.30111560
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.39269777 eV
energy without entropy = -242.38008783 energy(sigma->0) = -242.38849445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.8106058E+01 (-0.8659057E+00)
number of electron 256.0000034 magnetization 38.2324481
augmentation part -7.4306607 magnetization 28.8375692
Broyden mixing:
rms(total) = 0.10347E+01 rms(broyden)= 0.10345E+01
rms(prec ) = 0.10578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
2.1962 0.9693 0.6758 0.6758 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36096.44719721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.65430005
PAW double counting = 25934.93016920 -25255.26163899
entropy T*S EENTRO = 0.00049240
eigenvalues EBANDS = -1565.17090890
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.49875560 eV
energy without entropy = -250.49924800 energy(sigma->0) = -250.49891973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.8373946E+01 (-0.6031677E+00)
number of electron 256.0000035 magnetization 35.0625085
augmentation part -7.4006867 magnetization 27.2624684
Broyden mixing:
rms(total) = 0.98415E+00 rms(broyden)= 0.98395E+00
rms(prec ) = 0.99257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8740
2.2267 0.9132 0.7256 0.3500 0.5142 0.5142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36136.03524015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.43869671
PAW double counting = 26678.45582362 -25998.95439938
entropy T*S EENTRO = 0.03458076
eigenvalues EBANDS = -1530.60819124
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.87270183 eV
energy without entropy = -258.90728259 energy(sigma->0) = -258.88422875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.6576633E+01 (-0.2382418E+00)
number of electron 256.0000034 magnetization 27.7315874
augmentation part -7.4741670 magnetization 20.1024841
Broyden mixing:
rms(total) = 0.83505E+00 rms(broyden)= 0.83502E+00
rms(prec ) = 0.84175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
2.7071 1.4530 0.7925 0.7925 0.3673 0.6285 0.6285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36145.35642654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.01666426
PAW double counting = 26840.81559139 -26161.27668263
entropy T*S EENTRO = 0.01808278
eigenvalues EBANDS = -1525.46259188
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.44933477 eV
energy without entropy = -265.46741755 energy(sigma->0) = -265.45536236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3611
total energy-change (2. order) :-0.2143002E+02 (-0.1038973E+01)
number of electron 256.0000033 magnetization 19.3658738
augmentation part -7.4631333 magnetization 12.3697879
Broyden mixing:
rms(total) = 0.64085E+00 rms(broyden)= 0.64082E+00
rms(prec ) = 0.64841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
3.2331 2.0534 0.8497 0.8497 0.7417 0.3679 0.6064 0.6064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36149.84596893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.83540651
PAW double counting = 26525.49753859 -25845.54392722
entropy T*S EENTRO = 0.00599422
eigenvalues EBANDS = -1531.62442717
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -286.87935614 eV
energy without entropy = -286.88535036 energy(sigma->0) = -286.88135421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.2470520E+02 (-0.2060811E+01)
number of electron 256.0000033 magnetization 13.1427138
augmentation part -7.4378654 magnetization 7.2410357
Broyden mixing:
rms(total) = 0.45095E+00 rms(broyden)= 0.45088E+00
rms(prec ) = 0.46243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
4.7242 2.5058 0.9629 0.9629 0.7702 0.7702 0.3664 0.5818 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36137.96920985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 24.25169328
PAW double counting = 25596.11152153 -24915.48849286
entropy T*S EENTRO = 0.00346639
eigenvalues EBANDS = -1554.28956233
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.58455599 eV
energy without entropy = -311.58802237 energy(sigma->0) = -311.58571145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.1233646E+02 (-0.1175947E+01)
number of electron 256.0000033 magnetization 8.1815707
augmentation part -7.4343181 magnetization 3.2083710
Broyden mixing:
rms(total) = 0.30027E+00 rms(broyden)= 0.30015E+00
rms(prec ) = 0.31445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5985
7.1371 2.5594 0.9599 0.9599 1.0785 1.0785 0.3669 0.6093 0.6093 0.6265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36121.27846245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.60496984
PAW double counting = 24879.05210033 -24197.94922676
entropy T*S EENTRO = 0.01035969
eigenvalues EBANDS = -1575.15678240
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -323.92101390 eV
energy without entropy = -323.93137359 energy(sigma->0) = -323.92446713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3706
total energy-change (2. order) :-0.4746233E+01 (-0.4901221E+00)
number of electron 256.0000033 magnetization 6.2584409
augmentation part -7.4474485 magnetization 2.0151069
Broyden mixing:
rms(total) = 0.17033E+00 rms(broyden)= 0.17020E+00
rms(prec ) = 0.18418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7533
9.1473 2.4166 1.8879 0.9921 0.9921 0.8165 0.8165 0.3668 0.6015 0.6015
0.6477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36103.79214063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.23610778
PAW double counting = 24536.56597299 -23855.27908985
entropy T*S EENTRO = -0.00549077
eigenvalues EBANDS = -1593.18863389
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -328.66724651 eV
energy without entropy = -328.66175575 energy(sigma->0) = -328.66541626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1209235E+01 (-0.7543407E-01)
number of electron 256.0000033 magnetization 5.2275819
augmentation part -7.4691850 magnetization 1.4174072
Broyden mixing:
rms(total) = 0.11220E+00 rms(broyden)= 0.11213E+00
rms(prec ) = 0.12204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
10.5844 2.3116 2.3116 0.8979 0.8979 0.9779 0.9779 0.3668 0.8414 0.5977
0.5977 0.6166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36095.20627797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.91585557
PAW double counting = 24577.19316906 -23895.99675066
entropy T*S EENTRO = -0.01336096
eigenvalues EBANDS = -1601.56514472
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -329.87648182 eV
energy without entropy = -329.86312087 energy(sigma->0) = -329.87202817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.3597426E+00 (-0.1508999E-01)
number of electron 256.0000033 magnetization 4.6967822
augmentation part -7.4721688 magnetization 1.1690411
Broyden mixing:
rms(total) = 0.85169E-01 rms(broyden)= 0.85127E-01
rms(prec ) = 0.93147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
11.1719 2.4106 2.4106 1.1869 0.9402 0.9402 0.9563 0.3668 0.7661 0.7661
0.5992 0.5992 0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36089.25266971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.19796314
PAW double counting = 24546.53699653 -23865.37548922
entropy T*S EENTRO = -0.01447793
eigenvalues EBANDS = -1607.12457509
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330.23622444 eV
energy without entropy = -330.22174651 energy(sigma->0) = -330.23139846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.1575296E+00 (-0.4199249E-02)
number of electron 256.0000033 magnetization 4.2614165
augmentation part -7.4675607 magnetization 0.9399731
Broyden mixing:
rms(total) = 0.73150E-01 rms(broyden)= 0.73130E-01
rms(prec ) = 0.78743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8455
11.5162 2.6235 2.6235 1.3993 1.2514 1.0095 1.0095 0.3668 0.7802 0.7802
0.5952 0.5952 0.6685 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36085.60180079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93904444
PAW double counting = 24539.22759236 -23858.10283869
entropy T*S EENTRO = -0.01473463
eigenvalues EBANDS = -1610.63704460
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330.39375406 eV
energy without entropy = -330.37901942 energy(sigma->0) = -330.38884251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.1429375E+00 (-0.2586808E-02)
number of electron 256.0000033 magnetization 3.8844660
augmentation part -7.4656217 magnetization 0.7788180
Broyden mixing:
rms(total) = 0.60390E-01 rms(broyden)= 0.60369E-01
rms(prec ) = 0.64255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
11.7944 2.9161 2.9161 1.4903 1.4903 0.9699 0.9699 0.3668 0.9235 0.7874
0.7874 0.5950 0.5950 0.6728 0.6037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36082.28474101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.70940399
PAW double counting = 24561.05006329 -23879.95911309
entropy T*S EENTRO = -0.01267850
eigenvalues EBANDS = -1613.83565413
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330.53669159 eV
energy without entropy = -330.52401309 energy(sigma->0) = -330.53246542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.1144619E+00 (-0.3204945E-02)
number of electron 256.0000033 magnetization 3.6318686
augmentation part -7.4628579 magnetization 0.7497710
Broyden mixing:
rms(total) = 0.53285E-01 rms(broyden)= 0.53261E-01
rms(prec ) = 0.55330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
11.8459 3.0513 3.0513 1.5758 1.5758 0.9632 0.9632 0.9466 0.3668 0.7627
0.7627 0.7998 0.5975 0.5975 0.6092 0.6092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36077.88105372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.44950153
PAW double counting = 24547.50245414 -23866.41297846
entropy T*S EENTRO = -0.00709579
eigenvalues EBANDS = -1618.09800902
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330.65115347 eV
energy without entropy = -330.64405768 energy(sigma->0) = -330.64878821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.1184749E+00 (-0.2083870E-02)
number of electron 256.0000033 magnetization 2.8961174
augmentation part -7.4590520 magnetization 0.1790768
Broyden mixing:
rms(total) = 0.48379E-01 rms(broyden)= 0.48365E-01
rms(prec ) = 0.49726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
12.0608 4.6729 2.4294 1.9854 1.9854 1.0154 1.0154 0.9995 0.9995 0.3668
0.7939 0.7939 0.7850 0.5951 0.5951 0.6250 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36075.64655200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.28147312
PAW double counting = 24540.64589793 -23859.55006122
entropy T*S EENTRO = -0.00088275
eigenvalues EBANDS = -1620.29553133
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330.76962839 eV
energy without entropy = -330.76874564 energy(sigma->0) = -330.76933414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.2658646E+00 (-0.7345185E-02)
number of electron 256.0000033 magnetization 2.3839983
augmentation part -7.4610325 magnetization 0.1240104
Broyden mixing:
rms(total) = 0.39578E-01 rms(broyden)= 0.39531E-01
rms(prec ) = 0.40147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9301
12.2616 5.6983 2.5402 2.5402 1.8927 0.9762 0.9762 1.0070 1.0070 0.3668
0.8206 0.8206 0.7341 0.7341 0.5932 0.5932 0.5896 0.5896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36071.11987814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.92058516
PAW double counting = 24537.47756517 -23856.37260766
entropy T*S EENTRO = 0.01634432
eigenvalues EBANDS = -1624.75352972
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.03549301 eV
energy without entropy = -331.05183733 energy(sigma->0) = -331.04094112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.1857858E+00 (-0.8821613E-02)
number of electron 256.0000033 magnetization 2.2012846
augmentation part -7.4632224 magnetization 0.2676653
Broyden mixing:
rms(total) = 0.54314E-01 rms(broyden)= 0.54294E-01
rms(prec ) = 0.68981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
12.4148 6.3136 2.5868 2.5868 1.8664 1.0712 1.0712 0.9589 0.9589 0.7386
0.7386 0.7633 0.7633 0.3668 0.5892 0.5892 0.5762 0.5141 0.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36068.73831146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.69869245
PAW double counting = 24505.16095756 -23824.03718722
entropy T*S EENTRO = 0.00368002
eigenvalues EBANDS = -1627.10513803
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.22127883 eV
energy without entropy = -331.22495885 energy(sigma->0) = -331.22250550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.6003934E-01 (-0.1865766E-02)
number of electron 256.0000033 magnetization 2.0503738
augmentation part -7.4586323 magnetization 0.2388339
Broyden mixing:
rms(total) = 0.50163E-01 rms(broyden)= 0.50160E-01
rms(prec ) = 0.59184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8458
12.5223 6.6256 2.5502 2.5502 1.8708 1.0366 1.0366 0.9478 0.9478 0.3668
0.7463 0.7463 0.7869 0.7869 0.5932 0.5932 0.5977 0.5977 0.5064 0.5064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36068.45671309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66616888
PAW double counting = 24514.56936958 -23833.44862970
entropy T*S EENTRO = 0.00839911
eigenvalues EBANDS = -1627.41594082
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.28131817 eV
energy without entropy = -331.28971728 energy(sigma->0) = -331.28411788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4194038E-01 (-0.5489348E-03)
number of electron 256.0000033 magnetization 1.7392303
augmentation part -7.4599111 magnetization 0.0168114
Broyden mixing:
rms(total) = 0.40063E-01 rms(broyden)= 0.40061E-01
rms(prec ) = 0.47520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
12.6928 7.0340 2.5265 2.5265 1.9332 1.0057 1.0057 0.9753 0.9753 0.9781
0.9781 0.7946 0.7946 0.3668 0.6401 0.6401 0.5967 0.5928 0.5928 0.6104
0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36068.19496319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.65002027
PAW double counting = 24536.75514341 -23855.64160719
entropy T*S EENTRO = 0.01088356
eigenvalues EBANDS = -1627.69876326
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.32325855 eV
energy without entropy = -331.33414211 energy(sigma->0) = -331.32688640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.1140703E+00 (-0.3449701E-02)
number of electron 256.0000033 magnetization 1.5931326
augmentation part -7.4567013 magnetization 0.0382634
Broyden mixing:
rms(total) = 0.28325E-01 rms(broyden)= 0.28317E-01
rms(prec ) = 0.29258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8456
12.8340 7.4770 2.5145 2.5145 2.0692 1.1961 1.1961 0.9657 0.9657 0.9938
0.9938 0.7593 0.7593 0.3668 0.6065 0.6065 0.7524 0.5945 0.5945 0.6627
0.5900 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36067.16331952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.57694667
PAW double counting = 24570.20399972 -23889.09699702
entropy T*S EENTRO = 0.01755675
eigenvalues EBANDS = -1628.77154334
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.43732889 eV
energy without entropy = -331.45488564 energy(sigma->0) = -331.44318114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.6239517E-01 (-0.1717834E-02)
number of electron 256.0000033 magnetization 1.4430494
augmentation part -7.4571377 magnetization -0.0076663
Broyden mixing:
rms(total) = 0.29027E-01 rms(broyden)= 0.29024E-01
rms(prec ) = 0.29953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8239
12.9502 7.7752 2.5818 2.5818 2.0307 1.2594 1.2594 1.0216 1.0216 0.9463
0.9463 0.6905 0.6905 0.3668 0.6729 0.6729 0.7880 0.6000 0.6000 0.6694
0.6694 0.5770 0.5770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36066.38737062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.52798488
PAW double counting = 24577.69606698 -23896.59355675
entropy T*S EENTRO = 0.01918498
eigenvalues EBANDS = -1629.55806138
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.49972406 eV
energy without entropy = -331.51890904 energy(sigma->0) = -331.50611905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.5758791E-01 (-0.1191690E-02)
number of electron 256.0000033 magnetization 1.2652253
augmentation part -7.4575554 magnetization -0.0757997
Broyden mixing:
rms(total) = 0.24164E-01 rms(broyden)= 0.24164E-01
rms(prec ) = 0.25035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9140
13.3783 8.7413 2.6635 2.6635 2.0707 1.5837 1.5837 1.3113 1.3113 0.9587
0.9587 0.9180 0.9180 0.7946 0.7946 0.3668 0.5874 0.5874 0.6877 0.6877
0.5956 0.5956 0.5889 0.5889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.71978217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.47547303
PAW double counting = 24563.25378434 -23882.14600233
entropy T*S EENTRO = 0.01931768
eigenvalues EBANDS = -1630.23613037
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.55731197 eV
energy without entropy = -331.57662965 energy(sigma->0) = -331.56375120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.5538396E-01 (-0.3316354E-02)
number of electron 256.0000033 magnetization 1.1444202
augmentation part -7.4576018 magnetization -0.0652768
Broyden mixing:
rms(total) = 0.16269E-01 rms(broyden)= 0.16266E-01
rms(prec ) = 0.17076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0629
14.9863 10.0689 3.3097 3.3097 2.6119 1.6776 1.6776 1.2815 1.2815 0.9579
0.9579 0.8798 0.8798 0.8110 0.8110 0.3668 0.6033 0.6033 0.7399 0.7399
0.5962 0.5962 0.6589 0.5825 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36064.99279626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.45258474
PAW double counting = 24541.39810488 -23860.28938499
entropy T*S EENTRO = 0.01979135
eigenvalues EBANDS = -1630.99702351
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.61269594 eV
energy without entropy = -331.63248728 energy(sigma->0) = -331.61929305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.1741207E-01 (-0.1859690E-02)
number of electron 256.0000033 magnetization 1.1272787
augmentation part -7.4560655 magnetization -0.0058909
Broyden mixing:
rms(total) = 0.14411E-01 rms(broyden)= 0.14405E-01
rms(prec ) = 0.14901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0800
16.0067 10.3841 4.1980 2.5870 2.5870 1.8131 1.8131 1.2861 1.2861 0.9782
0.9782 0.9624 0.9624 0.7496 0.7496 0.7915 0.7915 0.3668 0.5864 0.5864
0.5971 0.5971 0.6403 0.6403 0.5844 0.5561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36064.60923590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.44985897
PAW double counting = 24534.36784551 -23853.25697128
entropy T*S EENTRO = 0.02023155
eigenvalues EBANDS = -1631.39786471
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.63010801 eV
energy without entropy = -331.65033956 energy(sigma->0) = -331.63685186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.6266735E-02 (-0.3207720E-03)
number of electron 256.0000033 magnetization 1.0934898
augmentation part -7.4540141 magnetization -0.0259681
Broyden mixing:
rms(total) = 0.11689E-01 rms(broyden)= 0.11684E-01
rms(prec ) = 0.12363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0712
16.6004 10.4910 4.0613 2.7117 2.7117 1.8641 1.8641 1.3149 1.3149 1.0057
1.0057 0.9773 0.9773 0.7880 0.7880 0.7901 0.7901 0.3668 0.6054 0.6054
0.6020 0.6020 0.6415 0.6415 0.6170 0.5927 0.5927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36064.68842014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.45484925
PAW double counting = 24539.01187074 -23857.90012618
entropy T*S EENTRO = 0.02102899
eigenvalues EBANDS = -1631.33160526
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.63637474 eV
energy without entropy = -331.65740373 energy(sigma->0) = -331.64338441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4249460E-02 (-0.1334800E-03)
number of electron 256.0000033 magnetization 1.0723203
augmentation part -7.4547151 magnetization -0.0269586
Broyden mixing:
rms(total) = 0.92540E-02 rms(broyden)= 0.92507E-02
rms(prec ) = 0.98739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0720
17.2971 10.6133 3.9053 2.7676 2.7676 2.0893 2.0893 1.3367 1.3367 1.0280
1.0280 0.8478 0.8478 0.9050 0.9050 0.3668 0.8287 0.8287 0.7040 0.7040
0.5967 0.5967 0.5977 0.5977 0.6359 0.6359 0.5795 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36064.84209767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.46068829
PAW double counting = 24547.11399845 -23866.00505239
entropy T*S EENTRO = 0.02171935
eigenvalues EBANDS = -1631.18590809
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.64062420 eV
energy without entropy = -331.66234356 energy(sigma->0) = -331.64786399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.3275865E-02 (-0.1434490E-03)
number of electron 256.0000033 magnetization 1.0404471
augmentation part -7.4551079 magnetization -0.0404132
Broyden mixing:
rms(total) = 0.80724E-02 rms(broyden)= 0.80688E-02
rms(prec ) = 0.86141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1051
18.2161 10.7627 3.5533 3.5533 2.5100 2.5100 2.0056 1.2949 1.2949 1.2595
1.2595 0.9696 0.9696 0.9868 0.7976 0.7976 0.8174 0.8174 0.8664 0.3668
0.5978 0.5978 0.5981 0.5981 0.6420 0.6420 0.6100 0.5762 0.5762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36064.92944515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.46172907
PAW double counting = 24549.26754586 -23868.15888415
entropy T*S EENTRO = 0.02238193
eigenvalues EBANDS = -1631.10325550
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.64390007 eV
energy without entropy = -331.66628200 energy(sigma->0) = -331.65136071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2801927E-02 (-0.2196513E-03)
number of electron 256.0000033 magnetization 0.9988586
augmentation part -7.4555296 magnetization -0.0527395
Broyden mixing:
rms(total) = 0.69691E-02 rms(broyden)= 0.69650E-02
rms(prec ) = 0.72435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1781
19.2428 10.8522 4.6355 4.6355 2.5414 2.5414 1.7290 1.3098 1.3098 1.4236
1.4236 0.9451 0.9451 1.0076 1.0076 0.8176 0.8176 0.3668 0.7744 0.7744
0.5998 0.5998 0.7171 0.7171 0.5984 0.5984 0.6279 0.6279 0.5785 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36064.94523339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.46000456
PAW double counting = 24546.87550486 -23865.76615815
entropy T*S EENTRO = 0.02308907
eigenvalues EBANDS = -1631.08993681
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.64670200 eV
energy without entropy = -331.66979106 energy(sigma->0) = -331.65439835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.2093728E-02 (-0.4104338E-03)
number of electron 256.0000033 magnetization 0.9629898
augmentation part -7.4559076 magnetization -0.0488841
Broyden mixing:
rms(total) = 0.56543E-02 rms(broyden)= 0.56491E-02
rms(prec ) = 0.57579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2873
21.2108 11.0670 5.5646 5.5646 2.6010 2.6010 1.7967 1.6028 1.6028 1.3103
1.3103 1.0995 1.0995 0.9651 0.9651 0.8270 0.8270 0.3668 0.7501 0.7501
0.6018 0.6018 0.7339 0.7339 0.7289 0.5986 0.5986 0.6453 0.6237 0.5789
0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.00316532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.45960744
PAW double counting = 24544.43502234 -23863.32573880
entropy T*S EENTRO = 0.02380227
eigenvalues EBANDS = -1631.03435151
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.64879572 eV
energy without entropy = -331.67259799 energy(sigma->0) = -331.65672981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.1526859E-02 (-0.4393775E-03)
number of electron 256.0000033 magnetization 0.9372710
augmentation part -7.4555684 magnetization -0.0386395
Broyden mixing:
rms(total) = 0.50135E-02 rms(broyden)= 0.50092E-02
rms(prec ) = 0.52997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3135
22.6322 11.2607 5.4853 5.4853 2.5979 2.5979 2.0588 1.8937 1.8937 1.2991
1.2991 1.0939 1.0939 0.9471 0.9471 0.8373 0.8373 0.3668 0.7739 0.7739
0.6009 0.6009 0.7903 0.7903 0.7373 0.7373 0.5987 0.5987 0.6193 0.6193
0.5824 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.11034700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.46611712
PAW double counting = 24543.83518113 -23862.72621406
entropy T*S EENTRO = 0.02458054
eigenvalues EBANDS = -1630.93566816
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.65032258 eV
energy without entropy = -331.67490312 energy(sigma->0) = -331.65851609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.9279300E-03 (-0.2532648E-03)
number of electron 256.0000033 magnetization 0.9186303
augmentation part -7.4548681 magnetization -0.0317090
Broyden mixing:
rms(total) = 0.33602E-02 rms(broyden)= 0.33563E-02
rms(prec ) = 0.35021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3212
23.4863 11.3636 6.2508 3.8861 3.8861 2.4851 2.4851 1.7480 1.7480 1.3057
1.3057 1.0909 1.0909 0.9717 0.9717 1.0139 1.0139 0.8274 0.8274 0.3668
0.7538 0.7538 0.6011 0.6011 0.7360 0.7360 0.6968 0.5987 0.5987 0.6157
0.6157 0.5834 0.5834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.31751130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.47851095
PAW double counting = 24547.66927156 -23866.56133705
entropy T*S EENTRO = 0.02543332
eigenvalues EBANDS = -1630.74164585
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.65125051 eV
energy without entropy = -331.67668383 energy(sigma->0) = -331.65972829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.4327220E-03 (-0.7643452E-04)
number of electron 256.0000033 magnetization 0.9164499
augmentation part -7.4547566 magnetization -0.0198108
Broyden mixing:
rms(total) = 0.19628E-02 rms(broyden)= 0.19594E-02
rms(prec ) = 0.20985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2933
23.7810 11.3653 5.9317 3.9977 3.9977 2.5363 2.5363 1.8206 1.8206 1.3062
1.3062 1.1110 1.1110 1.0904 1.0904 0.9581 0.9581 0.8328 0.8328 0.3668
0.7685 0.7685 0.6012 0.6012 0.7855 0.7403 0.7403 0.5987 0.5987 0.5823
0.5823 0.6296 0.6113 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.49677889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.49100023
PAW double counting = 24554.27469257 -23873.16913677
entropy T*S EENTRO = 0.02601743
eigenvalues EBANDS = -1630.57350566
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.65168323 eV
energy without entropy = -331.67770066 energy(sigma->0) = -331.66035571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.1668137E-03 (-0.1294848E-04)
number of electron 256.0000033 magnetization 0.9094031
augmentation part -7.4551996 magnetization -0.0254326
Broyden mixing:
rms(total) = 0.22096E-02 rms(broyden)= 0.22092E-02
rms(prec ) = 0.23132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2766
24.1248 11.3803 6.0332 4.1215 4.1215 2.5071 2.5071 1.8358 1.8358 1.3031
1.3031 1.4115 1.0038 1.0038 1.0187 1.0187 1.0898 0.8316 0.8316 0.8434
0.8434 0.3668 0.7329 0.7329 0.6007 0.6007 0.6955 0.6955 0.6954 0.5987
0.5987 0.6144 0.6144 0.5825 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.54667952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.48949910
PAW double counting = 24554.55299959 -23873.44731518
entropy T*S EENTRO = 0.02591886
eigenvalues EBANDS = -1630.52230075
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.65185005 eV
energy without entropy = -331.67776891 energy(sigma->0) = -331.66048967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.9011207E-04 (-0.3653733E-05)
number of electron 256.0000033 magnetization 0.9070682
augmentation part -7.4551187 magnetization -0.0229786
Broyden mixing:
rms(total) = 0.17792E-02 rms(broyden)= 0.17790E-02
rms(prec ) = 0.18797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2498
24.2618 11.3752 5.2980 4.5644 4.5644 2.3295 2.2273 1.9456 1.9456 1.7801
1.3023 1.3023 1.1478 1.1478 1.0731 0.9731 0.9731 0.8313 0.8313 0.9144
0.9144 0.3668 0.7614 0.7614 0.6012 0.6012 0.6777 0.6777 0.6177 0.6177
0.5879 0.5879 0.5988 0.5988 0.6170 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.56264901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.48935240
PAW double counting = 24553.31778927 -23872.21178102
entropy T*S EENTRO = 0.02589544
eigenvalues EBANDS = -1630.50657510
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.65194016 eV
energy without entropy = -331.67783560 energy(sigma->0) = -331.66057197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.8027380E-04 (-0.2590505E-05)
number of electron 256.0000033 magnetization 0.9007218
augmentation part -7.4550400 magnetization -0.0273078
Broyden mixing:
rms(total) = 0.12090E-02 rms(broyden)= 0.12088E-02
rms(prec ) = 0.12575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2572
24.7046 11.4019 5.0702 4.7358 3.8310 3.8310 2.2774 2.2774 1.8603 1.8603
1.3051 1.3051 1.2931 1.0128 1.0128 0.9784 0.9784 0.9633 0.9633 0.8271
0.8271 0.3668 0.7579 0.7579 0.7547 0.7547 0.6009 0.6009 0.6836 0.6836
0.5987 0.5987 0.6680 0.5823 0.5823 0.6043 0.6043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.56300698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.48710961
PAW double counting = 24551.50847968 -23870.40192988
entropy T*S EENTRO = 0.02573690
eigenvalues EBANDS = -1630.50443761
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.65202043 eV
energy without entropy = -331.67775734 energy(sigma->0) = -331.66059940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.5632509E-04 (-0.3300357E-05)
number of electron 256.0000033 magnetization 0.9016259
augmentation part -7.4549939 magnetization -0.0219223
Broyden mixing:
rms(total) = 0.58854E-03 rms(broyden)= 0.58824E-03
rms(prec ) = 0.61910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2434
24.6240 11.3872 5.6789 4.7204 4.7204 3.1705 2.2319 2.2319 1.9703 1.9703
1.3043 1.3043 1.3676 1.0606 1.0606 0.9638 0.9638 0.9988 0.9988 0.8345
0.8345 0.3668 0.7592 0.7592 0.6009 0.6009 0.7749 0.7749 0.7966 0.5987
0.5987 0.6478 0.6478 0.5726 0.5726 0.5997 0.5899 0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.56306277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.48603400
PAW double counting = 24549.69659128 -23868.58969635
entropy T*S EENTRO = 0.02558953
eigenvalues EBANDS = -1630.50356030
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.65207676 eV
energy without entropy = -331.67766628 energy(sigma->0) = -331.66060660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.1366819E-04 (-0.2381463E-05)
number of electron 256.0000033 magnetization 0.8992990
augmentation part -7.4549383 magnetization -0.0244085
Broyden mixing:
rms(total) = 0.71427E-03 rms(broyden)= 0.71413E-03
rms(prec ) = 0.72815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2135
24.6831 11.3952 6.0594 4.6835 4.6835 2.9772 2.2475 2.2475 2.1693 1.6496
1.6496 1.3037 1.3037 1.1013 1.1013 0.9782 0.9782 0.9716 0.9716 0.8358
0.8358 0.3668 0.7662 0.7662 0.8172 0.6010 0.6010 0.7321 0.7321 0.7165
0.7165 0.5979 0.5979 0.6083 0.6083 0.5818 0.5818 0.5533 0.5533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.57906631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.48625561
PAW double counting = 24549.57593568 -23868.46913616
entropy T*S EENTRO = 0.02551667
eigenvalues EBANDS = -1630.48762377
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.65209043 eV
energy without entropy = -331.67760709 energy(sigma->0) = -331.66059598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) :-0.6205410E-05 (-0.7089896E-06)
number of electron 256.0000033 magnetization 0.8992990
augmentation part -7.4549383 magnetization -0.0244085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26925.42409232
-Hartree energ DENC = -36065.59539513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.48692193
PAW double counting = 24550.08836050 -23868.98164032
entropy T*S EENTRO = 0.02549266
eigenvalues EBANDS = -1630.47186412
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.65209663 eV
energy without entropy = -331.67758929 energy(sigma->0) = -331.66059418
--------------------------------------------------------------------------------------------------------
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 -88.9364 2 -89.1603 3 -88.8326 4 -89.0781 5 -88.9356
6 -88.8691 7 -88.9005 8 -88.9617 9 -88.9832 10 -88.9255
11 -88.8742 12 -89.0930 13 -89.1295 14 -89.5461 15 -89.1554
16 -89.0411 17 -89.1428 18 -88.8980 19 -88.9816 20 -89.0674
21 -89.4098 22 -89.0820 23 -89.4235 24 -89.1408 25 -88.8726
26 -88.9721 27 -89.0015 28 -88.9888 29 -89.0168 30 -88.9165
31 -89.3947 32 -88.9271 33 -89.1920 34 -89.0304 35 -89.2416
36 -89.0809 37 -88.9509 38 -89.0594 39 -90.7492 40 -91.5641
41 -76.8313 42 -76.8522 43 -75.9579 44 -75.7616 45 -75.7489
46 -76.8001 47 -76.2711 48 -76.8437 49 -54.8065 50 -55.0678
51 -37.8033 52 -37.8111 53 -38.5075 54 -38.7357 55 -37.4880
56 -38.9114 57 -39.8958 58 -39.4013 59 -39.4845 60 -40.3976
61 -39.8423 62 -40.6483 63 -96.2727 64 -97.1692 65 -96.2001
66 -96.5058
E-fermi : 0.2090 XC(G=0): -5.3545 alpha+bet : -5.4570
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.8880 1.00000
4 -20.7950 1.00000
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111 -1.5804 1.00000
112 -1.5354 1.00000
113 -1.4370 1.00000
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116 -1.2524 1.00000
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118 -1.0603 1.00000
119 -0.9765 1.00000
120 -0.9312 1.00000
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122 -0.5395 1.00000
123 -0.4698 1.00001
124 -0.2999 1.00095
125 -0.1117 1.02290
126 -0.1088 1.02357
127 -0.0300 1.03532
128 0.0960 0.90364
129 0.3153 0.11311
130 0.3493 0.03959
131 0.4645 -0.03506
132 0.7278 -0.00075
133 0.7532 -0.00041
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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3 -20.8867 1.00000
4 -20.7974 1.00000
5 -20.5364 1.00000
6 -20.2226 1.00000
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8 -19.9411 1.00000
9 -17.2432 1.00000
10 -16.5850 1.00000
11 -16.3639 1.00000
12 -15.8522 1.00000
13 -13.1524 1.00000
14 -12.4640 1.00000
15 -11.1651 1.00000
16 -10.9265 1.00000
17 -10.6971 1.00000
18 -10.5662 1.00000
19 -10.3770 1.00000
20 -10.1798 1.00000
21 -10.0693 1.00000
22 -9.8778 1.00000
23 -9.8095 1.00000
24 -9.6351 1.00000
25 -9.5414 1.00000
26 -9.4518 1.00000
27 -9.3908 1.00000
28 -9.2448 1.00000
29 -9.1041 1.00000
30 -8.9922 1.00000
31 -8.8497 1.00000
32 -8.6764 1.00000
33 -8.5662 1.00000
34 -8.4170 1.00000
35 -8.2951 1.00000
36 -8.0911 1.00000
37 -7.8613 1.00000
38 -7.7627 1.00000
39 -7.7457 1.00000
40 -7.5251 1.00000
41 -7.3390 1.00000
42 -7.2606 1.00000
43 -7.2273 1.00000
44 -7.0287 1.00000
45 -6.8161 1.00000
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48 -6.5067 1.00000
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60 -5.4503 1.00000
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63 -5.1106 1.00000
64 -5.0046 1.00000
65 -4.9333 1.00000
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78 -3.9835 1.00000
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80 -3.8517 1.00000
81 -3.7601 1.00000
82 -3.7078 1.00000
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84 -3.5846 1.00000
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86 -3.4270 1.00000
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88 -3.3168 1.00000
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91 -3.1627 1.00000
92 -3.0973 1.00000
93 -3.0074 1.00000
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95 -2.8970 1.00000
96 -2.8456 1.00000
97 -2.6991 1.00000
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100 -2.5532 1.00000
101 -2.4855 1.00000
102 -2.3694 1.00000
103 -2.3200 1.00000
104 -2.2275 1.00000
105 -2.1914 1.00000
106 -2.0678 1.00000
107 -2.0350 1.00000
108 -1.9489 1.00000
109 -1.8774 1.00000
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111 -1.7084 1.00000
112 -1.6512 1.00000
113 -1.5913 1.00000
114 -1.5147 1.00000
115 -1.4662 1.00000
116 -1.3600 1.00000
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123 -0.7705 1.00000
124 -0.5033 1.00000
125 -0.4058 1.00006
126 -0.3323 1.00044
127 -0.1321 1.01830
128 0.0224 1.01671
129 0.1794 0.62381
130 0.4413 -0.03479
131 0.5091 -0.02763
132 0.6590 -0.00329
133 0.8027 -0.00011
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.3333 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
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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26.633 37.167 -0.002 0.001 -0.003 -0.003 0.003 -0.005
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0.002 0.003 0.000 7.980 0.001 0.000 14.890 0.001
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pseudopotential strength for first ion, spin component: 2
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26.633 37.168 -0.002 0.002 -0.003 -0.003 0.003 -0.005
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total augmentation occupancy 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 31352.76025-35795.25052 31367.87272 87.62085 143.75568 -58.79333
Hartree 34044.18958-31750.53730 33771.98219 26.95189 49.32615 -56.73460
E(xc) -916.23357 -915.13175 -914.55288 0.24067 0.47478 -0.15709
Local -68883.36248 64133.57102-68541.42880 -103.26883 -176.20217 120.52929
n-local 1650.19499 1625.83231 1638.46937 1.58037 -0.09170 1.78170
augment -258.51050 -260.42968 -260.80223 0.00294 -0.71266 -0.30354
Kinetic 2929.07265 2870.08584 2857.89052 -13.20629 -18.12987 -7.75372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.8815299 -5.0894664 6.2015140 -0.0783963 -1.5797847 -1.4312984
in kB 3.7185405 -3.8769376 4.7240479 -0.0597190 -1.2034123 -1.0903018
external PRESSURE = 1.5218836 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.567E+01 -.137E+03 -.194E+02 0.539E+01 0.143E+03 0.223E+02 0.292E+00 -.621E+01 -.319E+01 0.133E-04 -.269E-03 -.200E-03
-.456E+02 -.689E+02 -.320E+02 0.514E+02 0.692E+02 0.366E+02 -.581E+01 -.324E+00 -.465E+01 -.166E-04 0.110E-03 0.514E-04
-.126E+02 0.274E+02 -.690E+02 0.137E+02 -.274E+02 0.756E+02 -.120E+01 0.646E-02 -.657E+01 -.131E-03 0.235E-03 -.782E-03
-.110E+03 -.764E+03 -.147E+03 0.112E+03 0.765E+03 0.148E+03 -.220E+01 -.683E+00 -.126E+01 -.176E-03 -.267E-03 -.148E-03
-.621E+02 -.770E+03 0.146E+03 0.633E+02 0.772E+03 -.148E+03 -.988E+00 -.146E+01 0.117E+01 -.883E-03 -.774E-03 0.398E-03
0.106E+03 -.792E+03 -.142E+03 -.108E+03 0.793E+03 0.143E+03 0.211E+01 -.105E+01 -.187E+01 0.273E-03 -.410E-03 0.912E-04
-.558E+02 -.634E+03 -.908E+02 0.577E+02 0.635E+03 0.930E+02 -.212E+01 -.260E+00 -.228E+01 -.930E-03 -.721E-05 -.915E-03
-----------------------------------------------------------------------------------------------
-.476E+02 0.709E+02 -.386E+02 -.213E-13 0.102E-11 0.853E-13 0.475E+02 -.709E+02 0.386E+02 -.320E-03 0.272E-01 -.429E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06659 11.63337 0.79857 0.015481 -0.007375 -0.000772
0.02543 13.58281 4.84753 -0.019012 -0.018071 -0.008263
1.87830 11.68300 2.24598 -0.005082 0.016772 0.010838
1.90418 13.70677 3.47877 -0.047223 -0.115400 -0.035685
7.62471 5.90985 4.76609 0.027726 0.088498 -0.135545
1.87739 5.90985 3.51996 0.245598 -0.160560 0.133620
7.62471 7.75657 0.76299 0.088624 -0.120521 -0.706411
1.87739 7.75657 2.10443 -0.201442 0.161520 -0.155921
7.62471 9.69413 4.81193 0.206657 -0.247081 0.042598
1.87739 9.69413 3.47413 0.071455 -0.283622 0.064573
0.03895 11.62522 6.13396 0.017172 0.009537 -0.018080
0.00428 13.64372 10.32544 -0.007790 -0.013200 0.026252
1.91430 11.74111 7.57835 0.001467 -0.014302 0.013415
1.83553 13.76055 8.92422 0.020234 -0.270983 0.108872
1.87739 5.90985 8.93859 -0.767699 -0.173593 -0.011988
7.62471 7.75657 6.18162 -0.015923 -0.090943 0.044358
1.87739 7.75657 7.52306 0.497158 0.263167 -0.041634
7.62471 9.69413 10.23056 0.440733 -0.338568 0.529350
1.87739 9.69413 8.89276 0.061320 0.223043 -0.352092
3.68904 11.64933 0.79200 -0.015592 0.001612 -0.015724
3.84889 13.68090 4.75533 -0.107894 -0.924492 -0.480145
5.71190 11.62184 2.13653 -0.007367 -0.013894 0.040783
5.78967 13.55188 3.45637 0.033602 -0.130068 0.002866
3.79316 5.90985 4.76609 0.003384 0.429587 0.401760
5.70894 5.90985 3.51996 -0.270427 -0.190860 0.127923
3.79316 7.75657 0.76299 -0.082990 -0.075478 0.112216
5.70894 7.75657 2.10443 0.188018 0.153954 -0.126483
3.79316 9.69413 4.81193 -0.139958 -0.214485 0.559288
5.70894 9.69413 3.47413 -0.103220 -0.138433 -0.004236
3.75903 11.70787 6.07940 -0.027454 -0.069938 -0.020939
3.70408 13.70815 10.33032 0.005615 -0.030682 -0.000204
5.70930 11.59107 7.32720 0.004789 0.014155 -0.010937
5.68820 13.18886 9.12261 -0.001792 0.034716 -0.012651
3.79316 5.90985 10.18472 0.050925 0.530801 -0.226859
5.70894 5.90985 8.93859 0.649628 0.002986 0.158586
5.70894 7.75657 7.52306 -0.445588 -0.067578 -0.079328
3.79316 9.69413 10.23056 -0.420802 -0.364786 0.278977
5.70894 9.69413 8.89276 -0.102950 0.387772 -0.631595
1.69709 16.89575 8.31485 0.300596 -0.353651 0.285178
4.24905 16.73546 5.65899 -0.972457 -0.062687 1.030528
1.64658 15.24662 8.11513 0.007241 0.303934 -0.069855
3.89746 15.14271 5.51281 -0.059271 1.456500 0.804962
7.54783 14.87151 5.89429 0.017916 0.047676 0.055923
1.76760 15.11563 2.61717 0.102422 0.107021 -0.054659
0.04901 15.04043 0.36352 -0.069002 0.102863 0.099874
5.78331 14.86495 2.34282 0.104182 0.224262 -0.025433
3.67741 14.99954 0.56282 0.000419 0.063200 0.038233
5.60175 11.63291 9.88846 0.010484 0.011333 0.039107
1.61569 17.66182 6.68278 -0.237844 0.260170 -1.048494
3.94448 19.65153 5.66665 -2.698918 -2.848680 -5.560518
2.07161 19.13041 5.58501 1.631311 0.546927 -0.153195
0.55326 17.51149 6.32735 1.082592 -0.087456 -0.480021
4.56900 20.45172 5.41530 0.799027 1.791493 0.013139
1.74736 18.75363 6.77039 -0.303008 0.234712 0.798115
3.66971 19.14037 4.48843 0.546879 0.766070 4.100363
3.65492 19.44994 6.64316 -0.317426 -0.901154 1.577718
0.53662 14.94422 6.63000 -0.031841 0.004635 -0.130110
2.30468 15.20490 1.79003 -0.023967 -0.029270 0.037134
7.11860 15.08499 1.15496 0.058988 -0.053187 -0.099332
5.73397 15.74501 2.82479 0.014064 -0.583855 -0.261882
4.46218 15.01816 1.17576 0.005142 -0.033904 -0.008846
5.78689 11.64619 0.03715 -0.022443 0.009999 -0.037979
3.33593 17.48226 9.36302 0.167716 0.071249 0.264958
5.23808 17.22742 3.92150 0.261139 0.652071 -0.580130
0.12219 17.61417 9.44255 0.045628 -0.068976 -0.110879
5.63956 16.86862 7.16070 -0.258951 0.125495 -0.104682
-----------------------------------------------------------------------------------
total drift: -0.071485 0.029703 -0.006501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -331.6520966325 eV
energy without entropy= -331.6775892880 energy(sigma->0) = -331.66059418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.917 0.062 1.716
2 0.709 0.938 0.163 1.809
3 0.728 0.950 0.063 1.741
4 0.709 0.942 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 0.909 0.068 1.710
9 0.730 0.927 0.063 1.719
10 0.732 0.920 0.066 1.717
11 0.727 0.944 0.062 1.733
12 0.716 0.935 0.169 1.820
13 0.727 0.896 0.054 1.676
14 0.710 0.910 0.144 1.764
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 0.907 0.065 1.708
19 0.733 0.903 0.061 1.697
20 0.737 0.895 0.062 1.694
21 0.713 0.928 0.168 1.809
22 0.728 0.925 0.061 1.714
23 0.714 0.924 0.136 1.775
24 0.821 0.749 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 0.838 0.047 1.645
29 0.730 0.918 0.065 1.713
30 0.725 0.924 0.061 1.710
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 0.784 0.810 0.048 1.642
37 0.739 0.908 0.063 1.710
38 0.733 0.869 0.086 1.687
39 0.663 0.893 0.302 1.858
40 0.674 0.786 0.240 1.700
41 1.241 2.940 0.005 4.186
42 1.241 2.963 0.005 4.209
43 1.248 2.936 0.010 4.194
44 1.248 2.933 0.010 4.192
45 1.249 2.938 0.010 4.197
46 1.248 2.928 0.009 4.186
47 1.248 2.932 0.010 4.190
48 1.275 2.924 0.012 4.211
49 0.679 1.378 0.014 2.071
50 0.692 1.360 0.015 2.068
51 0.098 0.001 0.000 0.099
52 0.152 0.002 0.000 0.154
53 0.173 0.003 0.000 0.175
54 0.159 0.003 0.000 0.162
55 0.123 0.001 0.000 0.124
56 0.170 0.003 0.000 0.173
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 0.150
60 0.143 0.006 0.000 0.149
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 2.853 0.020 4.204
65 1.331 2.836 0.017 4.184
66 1.337 2.828 0.020 4.184
--------------------------------------------------
tot 48.05 73.04 3.65 124.74
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.001 0.000 -0.002
2 -0.001 -0.000 -0.000 -0.001
3 -0.000 0.002 0.000 0.002
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 0.003 0.014 0.001 0.017
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 0.009
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 0.035 -0.001 0.038
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 0.007
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 -0.001
22 0.000 0.001 0.000 0.001
23 0.001 0.001 0.000 0.002
24 0.007 0.077 0.002 0.086
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 0.005
28 -0.007 -0.021 0.000 -0.028
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 -0.009 -0.065 0.002 -0.072
35 0.008 0.072 -0.001 0.080
36 -0.002 0.020 0.002 0.019
37 -0.001 -0.005 -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 -0.000
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 0.03 0.28 0.02 0.33
total amount of memory used by VASP MPI-rank0 1331694. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6120. 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): 2674.805
User time (sec): 2670.446
System time (sec): 4.359
Elapsed time (sec): 2674.730
Maximum memory used (kb): 2297268.
Average memory used (kb): N/A
Minor page faults: 237370
Major page faults: 0
Voluntary context switches: 27294