iterations/neb0_image08_iter15_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 11:22:54
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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
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 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 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
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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.39
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.344 0.660 0.519- 76 1.61 43 1.72 78 1.73 74 1.73 80 1.82
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.542 0.822- 48 1.63 16 2.38 36 2.39 20 2.39
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.39
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.350 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.607 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.39
37 0.601 0.541 0.820- 56 1.63 36 2.38 40 2.39 16 2.39
38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.661 0.744- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.337 0.592 0.524- 26 1.64 11 1.72
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.02 36 1.67
48 0.111 0.603 0.778- 63 0.98 17 1.63
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.538- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.043- 70 1.02 16 1.67
56 0.595 0.596 0.743- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.094 0.627 0.708- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.952 0.621 0.533- 51 0.99
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.750 0.647- 79 1.05
74 0.449 0.688 0.645- 42 1.70 11 1.73
75 0.794 0.680 0.721- 42 1.60
76 0.278 0.681 0.387- 11 1.61
77 0.542 0.681 0.879- 42 1.60
78 0.137 0.664 0.582- 11 1.73
79 0.435 0.790 0.662- 73 1.05
80 0.564 0.676 0.469- 11 1.82
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 .
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)
0.849353610 0.307870160 0.062549900
0.849974300 0.385317990 0.444375780
0.099276700 0.307586050 0.192416840
0.099458360 0.383582900 0.317572650
0.859958000 0.542776710 0.438384820
0.102857780 0.537683170 0.305428640
0.847109510 0.459121620 0.066572500
0.845711750 0.229946730 0.442185750
0.099294190 0.458641840 0.192048100
0.095443820 0.229167430 0.313720490
0.343901460 0.659843570 0.519234280
0.849931990 0.308197620 0.565058110
0.849323970 0.384602170 0.939019620
0.099581370 0.309428990 0.694561510
0.100542480 0.387978130 0.813017460
0.851819420 0.537456310 0.950361770
0.103012480 0.541796630 0.822365060
0.851185770 0.464394640 0.560370740
0.845700790 0.229182360 0.942517710
0.100867290 0.466042550 0.690324970
0.095864890 0.230356350 0.814969730
0.349397600 0.307898920 0.062694050
0.350043450 0.384691870 0.443428420
0.599433710 0.308106850 0.192386850
0.600485430 0.384163770 0.317851880
0.350213670 0.540054560 0.434365560
0.606919310 0.541736580 0.312606350
0.353766730 0.458912580 0.068727580
0.345333940 0.229584640 0.442040880
0.601838160 0.461261500 0.199529910
0.595607540 0.229627650 0.313966070
0.348881580 0.307799510 0.564860740
0.351234950 0.384736770 0.939633920
0.599312450 0.308619350 0.693409640
0.600165230 0.386733280 0.812064400
0.353371610 0.537103200 0.952786570
0.600746370 0.541157850 0.820170470
0.351413360 0.463172860 0.561147740
0.345859430 0.229207810 0.942677690
0.601345510 0.464908320 0.690780770
0.595677520 0.229939740 0.814707320
0.597470600 0.661296260 0.743994780
0.336977330 0.591924940 0.524427610
0.113092230 0.589517660 0.209169190
0.334620820 0.178036640 0.540418960
0.084345500 0.177414730 0.215949770
0.363342190 0.589449490 0.046488970
0.111326450 0.603262590 0.778074380
0.334621470 0.177691400 0.041055100
0.084796220 0.179776020 0.713971430
0.868794820 0.591732880 0.537505210
0.616546660 0.591151750 0.209686080
0.834381970 0.178520300 0.540869650
0.584796570 0.177965080 0.215903840
0.862120730 0.590068230 0.043436090
0.594825210 0.596176950 0.742792950
0.834650920 0.177674080 0.040911920
0.584522670 0.179119750 0.714371040
0.012991790 0.594200050 0.149349410
0.933557830 0.175267980 0.601081980
0.183351070 0.173891640 0.155820770
0.263053270 0.594032490 0.106892610
0.094479660 0.626824700 0.707540460
0.933634040 0.174078370 0.101061780
0.184313630 0.175980250 0.654177780
0.951785990 0.621474250 0.532764090
0.514924310 0.595298360 0.150531030
0.433622820 0.174711710 0.600714340
0.683773240 0.174360800 0.155764810
0.763202120 0.594160040 0.105427940
0.433652340 0.174201300 0.101185640
0.683870120 0.175628420 0.654332450
0.442978270 0.749582580 0.646672990
0.449337710 0.687539440 0.644905500
0.794283580 0.679916050 0.720833330
0.277658280 0.680905200 0.387489870
0.542321790 0.680562650 0.878859080
0.137404570 0.664258390 0.581866330
0.435122950 0.790291080 0.662411160
0.564273450 0.676098300 0.468647790
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
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 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
0.065247746 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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 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 = 42 16 15 1 6
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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 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 = 627.1 eV augmentation charge cutoff
NELM = 200; 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 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
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 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84935361 0.30787016 0.06254990
0.84997430 0.38531799 0.44437578
0.09927670 0.30758605 0.19241684
0.09945836 0.38358290 0.31757265
0.85995800 0.54277671 0.43838482
0.10285778 0.53768317 0.30542864
0.84710951 0.45912162 0.06657250
0.84571175 0.22994673 0.44218575
0.09929419 0.45864184 0.19204810
0.09544382 0.22916743 0.31372049
0.34390146 0.65984357 0.51923428
0.84993199 0.30819762 0.56505811
0.84932397 0.38460217 0.93901962
0.09958137 0.30942899 0.69456151
0.10054248 0.38797813 0.81301746
0.85181942 0.53745631 0.95036177
0.10301248 0.54179663 0.82236506
0.85118577 0.46439464 0.56037074
0.84570079 0.22918236 0.94251771
0.10086729 0.46604255 0.69032497
0.09586489 0.23035635 0.81496973
0.34939760 0.30789892 0.06269405
0.35004345 0.38469187 0.44342842
0.59943371 0.30810685 0.19238685
0.60048543 0.38416377 0.31785188
0.35021367 0.54005456 0.43436556
0.60691931 0.54173658 0.31260635
0.35376673 0.45891258 0.06872758
0.34533394 0.22958464 0.44204088
0.60183816 0.46126150 0.19952991
0.59560754 0.22962765 0.31396607
0.34888158 0.30779951 0.56486074
0.35123495 0.38473677 0.93963392
0.59931245 0.30861935 0.69340964
0.60016523 0.38673328 0.81206440
0.35337161 0.53710320 0.95278657
0.60074637 0.54115785 0.82017047
0.35141336 0.46317286 0.56114774
0.34585943 0.22920781 0.94267769
0.60134551 0.46490832 0.69078077
0.59567752 0.22993974 0.81470732
0.59747060 0.66129626 0.74399478
0.33697733 0.59192494 0.52442761
0.11309223 0.58951766 0.20916919
0.33462082 0.17803664 0.54041896
0.08434550 0.17741473 0.21594977
0.36334219 0.58944949 0.04648897
0.11132645 0.60326259 0.77807438
0.33462147 0.17769140 0.04105510
0.08479622 0.17977602 0.71397143
0.86879482 0.59173288 0.53750521
0.61654666 0.59115175 0.20968608
0.83438197 0.17852030 0.54086965
0.58479657 0.17796508 0.21590384
0.86212073 0.59006823 0.04343609
0.59482521 0.59617695 0.74279295
0.83465092 0.17767408 0.04091192
0.58452267 0.17911975 0.71437104
0.01299179 0.59420005 0.14934941
0.93355783 0.17526798 0.60108198
0.18335107 0.17389164 0.15582077
0.26305327 0.59403249 0.10689261
0.09447966 0.62682470 0.70754046
0.93363404 0.17407837 0.10106178
0.18431363 0.17598025 0.65417778
0.95178599 0.62147425 0.53276409
0.51492431 0.59529836 0.15053103
0.43362282 0.17471171 0.60071434
0.68377324 0.17436080 0.15576481
0.76320212 0.59416004 0.10542794
0.43365234 0.17420130 0.10118564
0.68387012 0.17562842 0.65433245
0.44297827 0.74958258 0.64667299
0.44933771 0.68753944 0.64490550
0.79428358 0.67991605 0.72083333
0.27765828 0.68090520 0.38748987
0.54232179 0.68056265 0.87885908
0.13740457 0.66425839 0.58186633
0.43512295 0.79029108 0.66241116
0.56427345 0.67609830 0.46864779
position of ions in cartesian coordinates (Angst):
6.50868165 7.79718125 0.67786953
6.51343806 9.75864048 4.81581587
0.76076728 7.78998582 2.08527132
0.76215936 9.71469724 3.44161738
6.58994415 13.74647151 4.75089027
0.78820945 13.61747150 3.31000958
6.49148489 11.62780597 0.72146349
6.48077371 5.82367687 4.79208194
0.76090131 11.61565497 2.08127519
0.73139554 5.80394017 3.39987052
2.63535128 16.71133022 5.62707689
6.51311383 7.80547456 6.12368165
6.50845451 9.74051148 10.17639977
0.76310200 7.83666049 7.52714367
0.77046708 9.82601172 8.81088160
6.52757740 13.61172600 10.29931760
0.78939494 13.72164981 8.91218397
6.52272167 11.76135153 6.07288341
6.48068972 5.80431829 10.21430948
0.77295613 11.80308683 7.48123118
0.73462224 5.83405099 8.83203886
2.67746875 7.79790963 0.67943172
2.68241796 9.74278324 4.80554908
4.59352046 7.80317570 2.08494631
4.60157990 9.72940847 3.44464347
2.68372237 13.67752980 4.70733251
4.65088336 13.72012897 3.38779629
2.71094983 11.62251178 0.74481865
2.64632852 5.81450651 4.79051195
4.61194600 11.68200100 2.16235751
4.56420014 5.81559579 3.40253193
2.67351444 7.79539195 6.12154270
2.69154855 9.74392038 10.18305710
4.59259124 7.81615538 7.51466056
4.59912617 9.79448440 8.80055304
2.70792198 13.60278306 10.32559578
4.60357951 13.70547194 8.88840063
2.69291572 11.73040849 6.08130396
2.65035540 5.80496284 10.21604322
4.60817078 11.77436109 7.48617081
4.56473640 5.82349984 8.82919505
4.57847695 16.74812134 8.06286487
2.58229098 14.99120942 5.68335836
0.86663707 14.93024216 2.26682090
2.56423281 4.50899155 5.85666078
0.64634800 4.49324093 2.34030380
2.78432754 14.92851567 0.50381306
0.85310572 15.27834901 8.43219436
2.56423779 4.50024793 0.44492479
0.64980191 4.55304344 7.73749402
6.65766159 14.98634527 5.82508371
4.72465871 14.97162745 2.27242257
6.39395247 4.52124082 5.86154502
4.48135460 4.50717921 2.33980605
6.60651737 14.94418601 0.47072820
4.55820507 15.09889667 8.04984033
6.39601347 4.49980928 0.44337311
4.47925567 4.53642261 7.74182470
0.09955739 15.04882931 1.61853839
7.15394701 4.43887192 6.51408170
1.40503758 4.40401445 1.68867020
2.01580351 15.04458565 1.15842301
0.72400708 15.87508772 7.66779993
7.15453101 4.40874361 1.09523279
1.41241378 4.45691101 7.08949469
7.29363122 15.73958115 5.77370296
3.94591648 15.07664533 1.63134391
3.32289503 4.42478371 6.51009749
5.23982272 4.41589649 1.68806374
5.84849417 15.04781601 1.14255000
3.32312125 4.41185696 1.09657509
5.24056512 4.44800049 7.09117089
3.39458678 18.98407834 7.00816333
3.44331981 17.41276137 6.98900858
6.08667450 17.21968987 7.81185821
2.12772317 17.24474128 4.19932847
4.15586611 17.23606579 9.52442435
1.05294496 16.82314084 6.30583670
3.33439068 20.01506995 7.17872197
4.32408387 17.12300077 5.07885795
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
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 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. 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 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2346
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099928E+04 (-0.1160075E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38047.30112807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97752366
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00249701
eigenvalues EBANDS = -528.73823258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.92815287 eV
energy without entropy = 2099.92565586 energy(sigma->0) = 2099.92732054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238103E+04 (-0.2148009E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38047.30112807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97752366
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01722243
eigenvalues EBANDS = -2766.85580283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.17469196 eV
energy without entropy = -138.19191440 energy(sigma->0) = -138.18043277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3275885E+03 (-0.3241976E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38047.30112807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97752366
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02251768
eigenvalues EBANDS = -3094.40457490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.76320414 eV
energy without entropy = -465.74068646 energy(sigma->0) = -465.75569825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1250689E+02 (-0.1245728E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38047.30112807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97752366
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02223553
eigenvalues EBANDS = -3106.91174818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.27009528 eV
energy without entropy = -478.24785974 energy(sigma->0) = -478.26268343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4820161E+00 (-0.4818007E+00)
number of electron 325.9999840 magnetization
augmentation part 12.2070624 magnetization
Broyden mixing:
rms(total) = 0.42631E+01 rms(broyden)= 0.42597E+01
rms(prec ) = 0.44512E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38047.30112807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97752366
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02228441
eigenvalues EBANDS = -3107.39371538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.75211135 eV
energy without entropy = -478.72982694 energy(sigma->0) = -478.74468321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3112055E+02 (-0.1449735E+02)
number of electron 325.9999859 magnetization
augmentation part 9.3753251 magnetization
Broyden mixing:
rms(total) = 0.26963E+01 rms(broyden)= 0.26942E+01
rms(prec ) = 0.27528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38451.33215460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.27477784
PAW double counting = 19856.90819230 -19187.93866727
entropy T*S EENTRO = 0.01131483
eigenvalues EBANDS = -2692.33703373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.63155646 eV
energy without entropy = -447.64287129 energy(sigma->0) = -447.63532807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2103263E+00 (-0.3090054E+01)
number of electron 325.9999850 magnetization
augmentation part 9.1059224 magnetization
Broyden mixing:
rms(total) = 0.13450E+01 rms(broyden)= 0.13428E+01
rms(prec ) = 0.14130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9992
1.1968 0.8015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38496.93840414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05271242
PAW double counting = 26743.77310190 -26074.67006718
entropy T*S EENTRO = -0.00908041
eigenvalues EBANDS = -2650.41150689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.42123013 eV
energy without entropy = -447.41214972 energy(sigma->0) = -447.41820333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.3516273E+00 (-0.7631078E+00)
number of electron 325.9999860 magnetization
augmentation part 8.9710428 magnetization
Broyden mixing:
rms(total) = 0.98912E+00 rms(broyden)= 0.98603E+00
rms(prec ) = 0.10639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
1.2828 1.2828 0.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38504.98207863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.73380934
PAW double counting = 30668.76471001 -29999.37483716
entropy T*S EENTRO = 0.00473421
eigenvalues EBANDS = -2644.99795480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.06960287 eV
energy without entropy = -447.07433708 energy(sigma->0) = -447.07118094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1542063E+01 (-0.6049047E+00)
number of electron 325.9999853 magnetization
augmentation part 9.3613330 magnetization
Broyden mixing:
rms(total) = 0.44801E+00 rms(broyden)= 0.44339E+00
rms(prec ) = 0.51135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.2406 0.9739 0.9739 0.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38518.30604696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.98640693
PAW double counting = 32713.75503174 -32044.13360976
entropy T*S EENTRO = -0.03443693
eigenvalues EBANDS = -2631.57689905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52753987 eV
energy without entropy = -445.49310294 energy(sigma->0) = -445.51606089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4866951E+00 (-0.7728618E+00)
number of electron 325.9999862 magnetization
augmentation part 9.0531515 magnetization
Broyden mixing:
rms(total) = 0.60843E+00 rms(broyden)= 0.60422E+00
rms(prec ) = 0.68803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.2820 1.0686 1.0686 0.7169 0.3647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38548.63903468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03562598
PAW double counting = 34802.18632949 -34132.77077603
entropy T*S EENTRO = 0.01641461
eigenvalues EBANDS = -2604.62480854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01423501 eV
energy without entropy = -446.03064962 energy(sigma->0) = -446.01970655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.6175957E+00 (-0.2177946E+00)
number of electron 325.9999855 magnetization
augmentation part 9.1837991 magnetization
Broyden mixing:
rms(total) = 0.10600E+00 rms(broyden)= 0.99413E-01
rms(prec ) = 0.10793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
2.3358 1.0593 1.0593 0.7589 0.7589 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38553.41832145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26565921
PAW double counting = 34778.02816753 -34108.52159388
entropy T*S EENTRO = -0.07326393
eigenvalues EBANDS = -2599.45930101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39663936 eV
energy without entropy = -445.32337543 energy(sigma->0) = -445.37221805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3503048E-01 (-0.1885614E-01)
number of electron 325.9999856 magnetization
augmentation part 9.1512840 magnetization
Broyden mixing:
rms(total) = 0.12442E+00 rms(broyden)= 0.12425E+00
rms(prec ) = 0.13871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
2.2924 1.1963 1.1963 0.9098 0.9098 0.6107 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38552.93344330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36738967
PAW double counting = 34751.87885676 -34082.32665658
entropy T*S EENTRO = -0.05738805
eigenvalues EBANDS = -2600.14244251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43166984 eV
energy without entropy = -445.37428179 energy(sigma->0) = -445.41254049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1905869E-02 (-0.8123135E-02)
number of electron 325.9999855 magnetization
augmentation part 9.2055910 magnetization
Broyden mixing:
rms(total) = 0.69940E-01 rms(broyden)= 0.68891E-01
rms(prec ) = 0.76493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
2.2518 2.2518 0.9930 0.9930 0.8661 0.8661 0.6046 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38553.04186121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34519503
PAW double counting = 34638.15877154 -33968.56690919
entropy T*S EENTRO = -0.07369038
eigenvalues EBANDS = -2600.03328393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42976397 eV
energy without entropy = -445.35607359 energy(sigma->0) = -445.40520051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1090103E-01 (-0.5869143E-02)
number of electron 325.9999857 magnetization
augmentation part 9.1627296 magnetization
Broyden mixing:
rms(total) = 0.10850E+00 rms(broyden)= 0.10794E+00
rms(prec ) = 0.12331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
2.6855 2.4973 0.8805 0.8805 0.9588 0.9588 0.8172 0.5111 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38553.51293266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45690862
PAW double counting = 34528.46165046 -33858.85427185
entropy T*S EENTRO = -0.05599174
eigenvalues EBANDS = -2599.71804200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44066500 eV
energy without entropy = -445.38467326 energy(sigma->0) = -445.42200109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1760565E-02 (-0.1026765E-01)
number of electron 325.9999855 magnetization
augmentation part 9.2372237 magnetization
Broyden mixing:
rms(total) = 0.11126E+00 rms(broyden)= 0.10990E+00
rms(prec ) = 0.12736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
2.6555 2.3441 0.9576 0.9576 1.0354 1.0354 0.6759 0.6759 0.3510 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.34859590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49636879
PAW double counting = 34454.24880175 -33784.60536982
entropy T*S EENTRO = -0.07486720
eigenvalues EBANDS = -2598.94077736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44242557 eV
energy without entropy = -445.36755837 energy(sigma->0) = -445.41746983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6077235E-02 (-0.1413891E-02)
number of electron 325.9999855 magnetization
augmentation part 9.2049640 magnetization
Broyden mixing:
rms(total) = 0.15807E-01 rms(broyden)= 0.14765E-01
rms(prec ) = 0.18369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
2.9231 2.3069 1.4467 0.9084 0.9084 0.8916 0.8916 0.7731 0.5510 0.3494
0.4179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.85836496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54840536
PAW double counting = 34484.09870961 -33814.47482407
entropy T*S EENTRO = -0.07050289
eigenvalues EBANDS = -2598.46178554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43634833 eV
energy without entropy = -445.36584544 energy(sigma->0) = -445.41284737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3103528E-02 (-0.2378453E-03)
number of electron 325.9999856 magnetization
augmentation part 9.1947546 magnetization
Broyden mixing:
rms(total) = 0.91332E-02 rms(broyden)= 0.87090E-02
rms(prec ) = 0.10951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.9836 2.3757 1.3100 1.3100 0.9619 0.9619 0.7610 0.7610 0.7469 0.5708
0.3502 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38555.34874351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59173136
PAW double counting = 34488.48059652 -33818.86948510
entropy T*S EENTRO = -0.06946993
eigenvalues EBANDS = -2598.00609536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43945186 eV
energy without entropy = -445.36998193 energy(sigma->0) = -445.41629522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1807178E-02 (-0.5332568E-04)
number of electron 325.9999856 magnetization
augmentation part 9.1934663 magnetization
Broyden mixing:
rms(total) = 0.15656E-01 rms(broyden)= 0.15599E-01
rms(prec ) = 0.17946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
2.9214 2.3353 2.3353 1.1079 1.1079 0.9193 0.9193 0.8217 0.7476 0.7476
0.5684 0.3498 0.4244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.95039470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57985687
PAW double counting = 34482.68525670 -33813.06926640
entropy T*S EENTRO = -0.06842748
eigenvalues EBANDS = -2598.40029819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44125904 eV
energy without entropy = -445.37283156 energy(sigma->0) = -445.41844988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2084336E-02 (-0.4836878E-04)
number of electron 325.9999856 magnetization
augmentation part 9.1966159 magnetization
Broyden mixing:
rms(total) = 0.69409E-02 rms(broyden)= 0.69265E-02
rms(prec ) = 0.82892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
2.8985 2.8985 2.4372 0.9558 0.9558 1.1197 0.9810 0.9810 0.7568 0.7568
0.6707 0.6108 0.3499 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.83358305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58387217
PAW double counting = 34486.90342684 -33817.28808894
entropy T*S EENTRO = -0.06918394
eigenvalues EBANDS = -2598.52180062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44334337 eV
energy without entropy = -445.37415943 energy(sigma->0) = -445.42028206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1869960E-02 (-0.7580349E-04)
number of electron 325.9999856 magnetization
augmentation part 9.2014340 magnetization
Broyden mixing:
rms(total) = 0.10699E-01 rms(broyden)= 0.10599E-01
rms(prec ) = 0.12237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
3.1678 2.9019 2.5390 1.2145 1.2145 0.9103 0.9103 1.0237 1.0237 0.7598
0.7598 0.7811 0.5731 0.3499 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.67410510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58269454
PAW double counting = 34487.34742313 -33817.73202767
entropy T*S EENTRO = -0.07052008
eigenvalues EBANDS = -2598.68069232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44521333 eV
energy without entropy = -445.37469325 energy(sigma->0) = -445.42170664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1282984E-02 (-0.1165285E-03)
number of electron 325.9999856 magnetization
augmentation part 9.1927238 magnetization
Broyden mixing:
rms(total) = 0.18711E-01 rms(broyden)= 0.18570E-01
rms(prec ) = 0.21393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
4.4198 2.5778 2.3683 2.3683 1.2586 0.9384 0.9384 0.9590 0.9590 0.7954
0.7954 0.7287 0.7287 0.5861 0.3499 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.45575602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58250426
PAW double counting = 34488.03154350 -33818.41695074
entropy T*S EENTRO = -0.06768626
eigenvalues EBANDS = -2598.90216522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44649632 eV
energy without entropy = -445.37881006 energy(sigma->0) = -445.42393423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3299358E-03 (-0.8201597E-04)
number of electron 325.9999856 magnetization
augmentation part 9.2015504 magnetization
Broyden mixing:
rms(total) = 0.80182E-02 rms(broyden)= 0.77810E-02
rms(prec ) = 0.89974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
5.4743 2.5467 2.3758 2.3758 1.3251 1.0512 1.0512 0.9259 0.9259 0.7704
0.7704 0.8932 0.8300 0.5915 0.5915 0.3499 0.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.29372085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57405046
PAW double counting = 34479.94722147 -33810.32873815
entropy T*S EENTRO = -0.07026131
eigenvalues EBANDS = -2599.05739204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44682625 eV
energy without entropy = -445.37656494 energy(sigma->0) = -445.42340582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2017024E-03 (-0.1015932E-04)
number of electron 325.9999856 magnetization
augmentation part 9.2012731 magnetization
Broyden mixing:
rms(total) = 0.59491E-02 rms(broyden)= 0.59461E-02
rms(prec ) = 0.68357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
6.0504 2.5118 2.3441 2.3441 1.4247 1.0938 1.0938 0.9065 0.9065 0.9920
0.7775 0.7775 0.3499 0.7450 0.6530 0.6530 0.5741 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.28106161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57681694
PAW double counting = 34481.90712962 -33812.28913709
entropy T*S EENTRO = -0.07012901
eigenvalues EBANDS = -2599.07266098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44702796 eV
energy without entropy = -445.37689895 energy(sigma->0) = -445.42365162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.7532836E-04 (-0.4097395E-05)
number of electron 325.9999856 magnetization
augmentation part 9.1995451 magnetization
Broyden mixing:
rms(total) = 0.12745E-02 rms(broyden)= 0.12106E-02
rms(prec ) = 0.14030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
6.7411 2.9235 2.3891 2.0784 1.4026 1.4026 0.9947 0.9947 0.9326 0.9326
0.9146 0.9146 0.7666 0.7666 0.3499 0.4297 0.7334 0.5834 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.26081608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57825391
PAW double counting = 34484.52727030 -33814.90982501
entropy T*S EENTRO = -0.06966422
eigenvalues EBANDS = -2599.09433635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44710328 eV
energy without entropy = -445.37743906 energy(sigma->0) = -445.42388188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1050162E-03 (-0.9184780E-06)
number of electron 325.9999856 magnetization
augmentation part 9.1991717 magnetization
Broyden mixing:
rms(total) = 0.48254E-03 rms(broyden)= 0.46438E-03
rms(prec ) = 0.55308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
7.2055 2.9502 2.4611 1.9788 1.9788 1.3807 1.0884 1.0884 0.9136 0.9136
1.0324 0.8645 0.8645 0.7712 0.7712 0.3499 0.4297 0.7320 0.5815 0.6347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.23268472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57849015
PAW double counting = 34486.67461798 -33817.05766081
entropy T*S EENTRO = -0.06961610
eigenvalues EBANDS = -2599.12236897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44720830 eV
energy without entropy = -445.37759221 energy(sigma->0) = -445.42400294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4959178E-04 (-0.1185202E-05)
number of electron 325.9999856 magnetization
augmentation part 9.1984079 magnetization
Broyden mixing:
rms(total) = 0.12224E-02 rms(broyden)= 0.12115E-02
rms(prec ) = 0.13933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4508
7.3135 3.0993 2.4098 2.1349 2.1349 1.3832 0.9964 0.9964 1.1127 1.1127
0.9057 0.9057 0.3499 0.7749 0.7749 0.8213 0.8213 0.4297 0.7685 0.5811
0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.21681453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57952771
PAW double counting = 34487.50957726 -33817.89323309
entropy T*S EENTRO = -0.06947218
eigenvalues EBANDS = -2599.13885723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44725789 eV
energy without entropy = -445.37778572 energy(sigma->0) = -445.42410050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2367080E-04 (-0.2724509E-06)
number of electron 325.9999856 magnetization
augmentation part 9.1985099 magnetization
Broyden mixing:
rms(total) = 0.77088E-03 rms(broyden)= 0.77079E-03
rms(prec ) = 0.87822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
7.5180 3.2967 2.5076 2.5076 1.7758 1.7758 1.1216 1.1216 1.0751 1.0751
0.9084 0.9084 0.8115 0.8115 0.8620 0.7844 0.7844 0.3499 0.4297 0.7443
0.5817 0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.18927967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57870134
PAW double counting = 34487.19848010 -33817.58196168
entropy T*S EENTRO = -0.06951637
eigenvalues EBANDS = -2599.16571945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44728156 eV
energy without entropy = -445.37776519 energy(sigma->0) = -445.42410944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1498732E-04 (-0.3540832E-06)
number of electron 325.9999856 magnetization
augmentation part 9.1988878 magnetization
Broyden mixing:
rms(total) = 0.36050E-03 rms(broyden)= 0.34835E-03
rms(prec ) = 0.39768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
7.5628 3.3521 2.5321 2.5321 1.7989 1.7989 1.0578 1.0578 1.0147 1.0147
0.8807 0.8807 0.8769 0.8769 0.3499 0.7735 0.7735 0.4297 0.8360 0.8360
0.7467 0.5815 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.15896006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57758308
PAW double counting = 34486.50194319 -33816.88498920
entropy T*S EENTRO = -0.06961258
eigenvalues EBANDS = -2599.19527514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44729655 eV
energy without entropy = -445.37768397 energy(sigma->0) = -445.42409236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4512112E-05 (-0.6182481E-07)
number of electron 325.9999856 magnetization
augmentation part 9.1988878 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23865.90013996
-Hartree energ DENC = -38554.15031071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57744818
PAW double counting = 34486.22029399 -33816.60335767
entropy T*S EENTRO = -0.06960972
eigenvalues EBANDS = -2599.20377929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44730106 eV
energy without entropy = -445.37769134 energy(sigma->0) = -445.42409782
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.8618 2 -89.8740 3 -89.8586 4 -89.8567 5 -89.9845
6 -89.9718 7 -89.7293 8 -90.2100 9 -89.7321 10 -90.2023
11 -90.3340 12 -89.8338 13 -89.8703 14 -89.8600 15 -89.9490
16 -90.0959 17 -90.1198 18 -89.8475 19 -90.1938 20 -89.8954
21 -90.2082 22 -89.8632 23 -89.8823 24 -89.8640 25 -89.8442
26 -89.9660 27 -90.0411 28 -89.7321 29 -90.2104 30 -89.7535
31 -90.2067 32 -89.8336 33 -89.8814 34 -89.8439 35 -89.9143
36 -90.0831 37 -90.2346 38 -89.8602 39 -90.1948 40 -89.9042
41 -90.2057 42 -90.3782 43 -76.2071 44 -76.7844 45 -76.9794
46 -76.9825 47 -76.7378 48 -76.2570 49 -76.9847 50 -76.9879
51 -76.3824 52 -76.7872 53 -76.9759 54 -76.9832 55 -76.7745
56 -76.6999 57 -76.9849 58 -76.9774 59 -39.9715 60 -40.2905
61 -40.3193 62 -39.8498 63 -39.8952 64 -40.3160 65 -40.2910
66 -40.0297 67 -39.9126 68 -40.2980 69 -40.3164 70 -39.8673
71 -40.3186 72 -40.2846 73 -36.8976 74 -68.5712 75 -80.5507
76 -79.9317 77 -80.4614 78 -80.1747 79 -77.5828 80 -79.4573
E-fermi : -0.8987 XC(G=0): -5.5319 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.5086 2.00000
3 -24.4257 2.00000
4 -23.8585 2.00000
5 -22.9733 2.00000
6 -21.7202 2.00000
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133 -3.4286 2.00000
134 -3.4028 2.00000
135 -3.2420 2.00000
136 -3.1981 2.00000
137 -3.1603 2.00000
138 -2.6395 2.00000
139 -2.6243 2.00000
140 -2.5643 2.00000
141 -2.4521 2.00000
142 -2.3634 2.00000
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144 -2.3139 2.00000
145 -2.3129 2.00000
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148 -2.2297 2.00000
149 -2.1956 2.00000
150 -2.1580 2.00000
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155 -1.8418 2.00000
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159 -1.6267 2.00000
160 -1.4583 2.00055
161 -1.0995 2.05112
162 -0.9521 1.43476
163 -0.8901 0.92748
164 -0.6302 -0.06728
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166 0.6190 -0.00000
167 0.6252 -0.00000
168 0.6880 -0.00000
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170 0.6945 -0.00000
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174 0.9674 -0.00000
175 1.0616 -0.00000
176 1.1728 -0.00000
177 1.2181 -0.00000
178 1.3527 -0.00000
179 1.5597 -0.00000
180 1.5910 -0.00000
181 1.6898 -0.00000
182 1.7088 -0.00000
183 2.0480 -0.00000
184 2.0618 -0.00000
185 2.1225 -0.00000
186 2.2054 -0.00000
187 2.2364 -0.00000
188 2.2739 -0.00000
189 2.3784 -0.00000
190 2.4131 -0.00000
191 2.4565 -0.00000
192 2.4645 -0.00000
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196 2.7814 -0.00000
197 2.7937 -0.00000
198 2.8531 -0.00000
199 2.9786 -0.00000
200 3.0800 -0.00000
201 3.1594 -0.00000
202 3.1732 -0.00000
203 3.1832 -0.00000
204 3.2145 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.5083 2.00000
3 -24.4258 2.00000
4 -23.8582 2.00000
5 -22.9723 2.00000
6 -21.5641 2.00000
7 -21.5611 2.00000
8 -21.5442 2.00000
9 -21.5309 2.00000
10 -21.5282 2.00000
11 -21.4271 2.00000
12 -21.4080 2.00000
13 -20.8726 2.00000
14 -20.8701 2.00000
15 -20.8328 2.00000
16 -20.8298 2.00000
17 -20.7525 2.00000
18 -20.6341 2.00000
19 -20.5936 2.00000
20 -20.5726 2.00000
21 -20.3991 2.00000
22 -20.1072 2.00000
23 -15.3246 2.00000
24 -11.8447 2.00000
25 -11.8443 2.00000
26 -11.2165 2.00000
27 -11.2025 2.00000
28 -10.9723 2.00000
29 -10.9601 2.00000
30 -10.8391 2.00000
31 -10.8377 2.00000
32 -10.7110 2.00000
33 -10.6715 2.00000
34 -10.5436 2.00000
35 -10.5099 2.00000
36 -10.3342 2.00000
37 -10.3121 2.00000
38 -10.2900 2.00000
39 -10.2802 2.00000
40 -9.7375 2.00000
41 -9.7273 2.00000
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43 -9.5827 2.00000
44 -9.5573 2.00000
45 -9.4349 2.00000
46 -9.4062 2.00000
47 -9.4004 2.00000
48 -9.3132 2.00000
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50 -8.6917 2.00000
51 -8.6670 2.00000
52 -8.6250 2.00000
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100 -4.9146 2.00000
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143 -2.9142 2.00000
144 -2.9025 2.00000
145 -2.6242 2.00000
146 -2.5507 2.00000
147 -2.3493 2.00000
148 -2.3429 2.00000
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150 -2.2229 2.00000
151 -2.1889 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.4253 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30084.13411-35818.16016 29599.86051 91.64160 37.11659 25.34147
Hartree 34476.77155-29429.65176 33506.90094 30.15601 44.38994 28.21504
E(xc) -1327.72424 -1329.20080 -1327.04062 0.30300 -0.11850 -0.20943
Local -68821.10053 60977.53827-67324.95370 -119.65818 -86.37326 -61.27925
n-local 891.34982 906.61793 909.45384 -0.77798 0.62985 3.58224
augment -22.61137 -20.29232 -24.65374 -0.39983 -0.02912 1.09809
Kinetic 4566.81793 4544.79649 4498.72483 -3.58143 4.40514 3.41598
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8060702 -23.7956989 -17.1512655 -2.3168087 0.0206362 0.1641412
in kB -5.9463302 -18.1265449 -13.0650999 -1.7648457 0.0157198 0.1250357
external PRESSURE = -12.3793250 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.903E+00 0.463E+01 -.457E-04 0.336E-03 0.322E-04
-.283E+02 -.120E+03 0.233E+02 0.331E+02 0.126E+03 -.236E+02 -.493E+01 -.612E+01 0.205E+00 0.865E-04 -.780E-03 -.220E-04
0.371E+02 -.839E+02 0.298E+02 -.421E+02 0.848E+02 -.340E+02 0.509E+01 -.952E+00 0.432E+01 -.809E-04 -.701E-03 -.193E-03
-.414E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.826E+00 -.469E+01 -.711E-04 0.329E-03 -.913E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 -.557E-04 0.149E-03 0.393E-04
0.329E+02 -.844E+02 -.323E+02 -.377E+02 0.853E+02 0.366E+02 0.480E+01 -.926E+00 -.437E+01 0.130E-03 -.720E-03 -.221E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 -.419E-04 0.153E-03 0.793E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.849E+00 0.465E+01 -.485E-04 0.336E-03 0.302E-04
-.395E+00 -.698E+02 0.812E+01 0.539E+00 0.668E+02 -.847E+01 -.285E+00 0.474E+01 0.859E+00 -.123E-03 0.147E-02 0.103E-03
0.370E+02 -.573E+03 -.744E+02 -.422E+02 0.586E+03 0.753E+02 0.488E+01 -.126E+02 -.769E+00 -.121E-02 -.945E-03 0.766E-03
-.204E+03 -.812E+03 -.686E+02 0.248E+03 0.828E+03 0.610E+02 -.445E+02 -.157E+02 0.766E+01 0.410E-02 -.358E-02 0.238E-02
0.112E+03 -.830E+03 0.347E+03 -.125E+03 0.847E+03 -.388E+03 0.135E+02 -.169E+02 0.410E+02 -.274E-02 -.306E-02 -.305E-02
0.486E+02 -.802E+03 -.327E+03 -.619E+02 0.818E+03 0.370E+03 0.135E+02 -.164E+02 -.429E+02 0.150E-02 -.370E-02 0.497E-02
0.186E+03 -.756E+03 -.230E+02 -.213E+03 0.766E+03 0.329E+02 0.271E+02 -.963E+01 -.100E+02 -.450E-02 -.477E-02 -.113E-02
0.194E+02 -.822E+03 -.365E+02 -.218E+02 0.861E+03 0.430E+02 0.247E+01 -.406E+02 -.693E+01 -.414E-03 0.461E-02 0.634E-03
-.231E+03 -.748E+03 0.250E+03 0.256E+03 0.756E+03 -.260E+03 -.259E+02 -.983E+01 0.991E+01 0.240E-02 -.430E-02 -.802E-02
-----------------------------------------------------------------------------------------------
-.918E+02 0.621E+02 0.431E+02 -.568E-13 0.341E-12 0.114E-12 0.919E+02 -.620E+02 -.431E+02 -.222E-02 -.642E-01 -.299E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50868 7.79718 0.67787 0.002621 0.001956 -0.014181
6.51344 9.75864 4.81582 0.001306 -0.004588 -0.001602
0.76077 7.78999 2.08527 0.001633 -0.000629 0.017572
0.76216 9.71470 3.44162 -0.003877 -0.002005 -0.002003
6.58994 13.74647 4.75089 -0.046251 -0.062850 0.056005
0.78821 13.61747 3.31001 0.022205 -0.024497 -0.032672
6.49148 11.62781 0.72146 0.005918 -0.021779 -0.013076
6.48077 5.82368 4.79208 0.000405 -0.010031 0.017024
0.76090 11.61565 2.08128 -0.004942 0.016535 0.029642
0.73140 5.80394 3.39987 0.002775 -0.004223 -0.016388
2.63535 16.71133 5.62708 0.570536 -0.406394 0.081925
6.51311 7.80547 6.12368 0.000426 -0.005639 -0.012819
6.50845 9.74051 10.17640 0.009809 0.000815 0.005928
0.76310 7.83666 7.52714 0.002519 -0.005489 0.015018
0.77047 9.82601 8.81088 -0.009885 -0.018240 0.004808
6.52758 13.61173 10.29932 -0.004214 -0.035039 0.017607
0.78939 13.72165 8.91218 0.012903 0.640081 -0.261298
6.52272 11.76135 6.07288 -0.007925 0.009404 -0.036969
6.48069 5.80432 10.21431 0.000778 -0.000636 0.014839
0.77296 11.80309 7.48123 0.004125 0.023329 0.031370
0.73462 5.83405 8.83204 0.002806 -0.003051 -0.019567
2.67747 7.79791 0.67943 0.000361 -0.001796 -0.013399
2.68242 9.74278 4.80555 -0.002788 0.021807 0.004719
4.59352 7.80318 2.08495 0.003462 -0.001026 0.021670
4.60158 9.72941 3.44464 0.004637 -0.024062 0.012930
2.68372 13.67753 4.70733 0.123244 0.254623 0.123845
4.65088 13.72013 3.38780 -0.022153 -0.088055 -0.082540
2.71095 11.62251 0.74482 -0.003451 0.005652 -0.020559
2.64633 5.81451 4.79051 0.001663 -0.003543 0.017251
4.61195 11.68200 2.16236 0.028115 -0.056596 -0.048395
4.56420 5.81560 3.40253 -0.000052 -0.000940 -0.017816
2.67351 7.79539 6.12154 0.003783 0.002328 -0.022148
2.69155 9.74392 10.18306 -0.008315 0.005920 0.012577
4.59259 7.81616 7.51466 -0.000444 0.001902 0.022913
4.59913 9.79448 8.80055 0.003265 -0.002845 -0.005468
2.70792 13.60278 10.32560 -0.003013 -0.020037 0.007189
4.60358 13.70547 8.88840 -0.008475 -0.253222 0.104303
2.69292 11.73041 6.08130 -0.005647 0.106929 -0.046005
2.65036 5.80496 10.21604 0.000542 -0.003869 0.013520
4.60817 11.77436 7.48617 0.007871 -0.000903 0.042603
4.56474 5.82350 8.82920 0.003209 -0.006305 -0.018311
4.57848 16.74812 8.06286 -0.089080 0.203849 0.014774
2.58229 14.99121 5.68336 0.421178 0.898285 -0.307773
0.86664 14.93024 2.26682 -0.044625 0.026934 -0.068331
2.56423 4.50899 5.85666 0.003498 0.011186 -0.005110
0.64635 4.49324 2.34030 0.001734 0.005375 0.002838
2.78433 14.92852 0.50381 -0.019810 0.011337 0.055763
0.85311 15.27835 8.43219 0.092408 -0.654383 0.669231
2.56424 4.50025 0.44492 0.002276 0.003722 -0.001452
0.64980 4.55304 7.73749 0.001792 0.006775 0.001836
6.65766 14.98635 5.82508 0.099341 0.065757 0.013748
4.72466 14.97163 2.27242 -0.070468 0.044750 -0.003629
6.39395 4.52124 5.86155 0.003468 0.004852 -0.006426
4.48135 4.50718 2.33981 0.002781 0.007495 0.005412
6.60652 14.94419 0.47073 -0.093056 0.024895 0.103393
4.55821 15.09890 8.04984 0.101399 0.297590 -0.043055
6.39601 4.49981 0.44337 0.001889 0.005032 -0.002969
4.47926 4.53642 7.74182 0.002918 0.003741 0.003535
0.09956 15.04883 1.61854 0.034909 -0.009724 0.032616
7.15395 4.43887 6.51408 0.000259 -0.000726 -0.001146
1.40504 4.40401 1.68867 0.000050 -0.002193 0.000865
2.01580 15.04459 1.15842 0.047010 -0.009482 -0.043890
0.72401 15.87509 7.66780 0.058708 0.030438 -0.396488
7.15453 4.40874 1.09523 0.000555 -0.003470 -0.001542
1.41241 4.45691 7.08949 -0.000735 -0.002082 0.001623
7.29363 15.73958 5.77370 -0.112867 -0.040951 -0.088190
3.94592 15.07665 1.63134 0.047785 -0.024165 0.085668
3.32290 4.42478 6.51010 0.001312 -0.000253 -0.002871
5.23982 4.41590 1.68806 0.000477 -0.001232 0.000290
5.84849 15.04782 1.14255 0.065003 0.010994 -0.061658
3.32312 4.41186 1.09658 -0.000926 -0.001345 -0.000059
5.24057 4.44800 7.09117 -0.000659 -0.004146 0.001787
3.39459 18.98408 7.00816 -0.142004 1.719529 0.506257
3.44332 17.41276 6.98901 -0.273884 0.234053 0.128258
6.08667 17.21969 7.81186 -0.319044 -0.102128 0.030255
2.12772 17.24474 4.19933 -0.285854 -0.031607 -0.081054
4.15587 17.23607 9.52442 0.161047 -0.130531 0.071725
1.05294 16.82314 6.30584 0.138061 0.064439 -0.116206
3.33439 20.01507 7.17872 0.111250 -1.743339 -0.373138
4.32408 17.12300 5.07886 -0.637581 -0.942263 -0.114931
-----------------------------------------------------------------------------------
total drift: 0.062644 -0.004572 0.069382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4473010630 eV
energy without entropy= -445.3776913429 energy(sigma->0) = -445.42409782
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.704 0.922 0.170 1.797
6 0.711 0.928 0.154 1.793
7 0.726 0.939 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.594 0.871 0.435 1.900
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.716 0.913 0.153 1.782
17 0.706 0.900 0.177 1.783
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.914 0.055 1.695
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.714
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.705 0.920 0.173 1.799
27 0.712 0.911 0.151 1.775
28 0.726 0.939 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.930 0.058 1.716
31 0.706 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.913 0.154 1.782
37 0.706 0.910 0.175 1.791
38 0.726 0.920 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.627 0.949 0.481 2.057
43 1.242 2.938 0.005 4.185
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.235 2.966 0.008 4.208
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.243 2.945 0.009 4.198
52 1.246 2.937 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.238 2.971 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.141 0.006 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.117 0.005 0.000 0.123
74 1.018 2.056 0.007 3.080
75 1.475 3.746 0.006 5.226
76 1.474 3.751 0.006 5.231
77 1.475 3.746 0.006 5.227
78 1.470 3.746 0.003 5.220
79 1.473 3.715 0.005 5.193
80 1.485 3.674 0.003 5.162
--------------------------------------------------
tot 61.78 110.25 4.99 177.02
total amount of memory used by VASP MPI-rank0 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 794.466
User time (sec): 792.698
System time (sec): 1.768
Elapsed time (sec): 794.568
Maximum memory used (kb): 1586648.
Average memory used (kb): N/A
Minor page faults: 175436
Major page faults: 0
Voluntary context switches: 8899