iterations/neb0_image08_iter2_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 08:09:22
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 0.062- 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 2.37
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
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 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.349 0.655 0.519- 76 1.56 80 1.69 43 1.69 74 1.71 78 1.74
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 0.310 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 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.820- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 38 2.38 18 2.38 15 2.38 17 2.40
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 39 2.38 3 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.350 0.540 0.436- 43 1.62 6 2.37 38 2.37 27 2.37
27 0.606 0.543 0.314- 52 1.67 26 2.37 5 2.38 30 2.40
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.40
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
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 32 2.37 12 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 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.39 36 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 20 2.38 40 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- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.593 0.662 0.741- 77 1.60 75 1.60 56 1.66 74 1.68
43 0.322 0.589 0.530- 26 1.62 11 1.69
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 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.603 0.775- 63 0.90 17 1.60
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 0.871 0.592 0.538- 66 0.98 5 1.63
52 0.618 0.591 0.208- 67 1.01 27 1.67
53 0.834 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.743- 37 1.63 42 1.66
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 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.098 0.626 0.712- 48 0.90
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.953 0.621 0.535- 51 0.98
67 0.515 0.596 0.150- 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 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.444 0.748 0.645- 79 1.12
74 0.457 0.687 0.634- 42 1.68 11 1.71
75 0.792 0.680 0.722- 42 1.60
76 0.290 0.682 0.396- 11 1.56
77 0.542 0.680 0.877- 42 1.60
78 0.142 0.664 0.581- 11 1.74
79 0.435 0.792 0.663- 73 1.12
80 0.546 0.676 0.468- 11 1.69
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)
0.849377760 0.307931220 0.062359800
0.850062860 0.385353000 0.444247780
0.099296080 0.307638660 0.192421440
0.099606570 0.383568050 0.317658750
0.859789740 0.543006550 0.439599220
0.103021670 0.537688410 0.304715620
0.846951940 0.459111870 0.066609010
0.845770000 0.230015120 0.442238730
0.099224620 0.458619750 0.191978520
0.095531390 0.229234780 0.313672310
0.348633630 0.655176980 0.518542350
0.850055760 0.308279250 0.565014910
0.849450800 0.384667800 0.938907920
0.099644460 0.309528190 0.694767860
0.100604930 0.388170480 0.813088460
0.852662690 0.537646280 0.950700770
0.103824460 0.543035170 0.820315840
0.851444920 0.464445140 0.560361880
0.845742850 0.229252260 0.942518530
0.101203890 0.466385610 0.690551830
0.095935620 0.230451640 0.814931350
0.349461700 0.307963360 0.062517060
0.350204200 0.384644990 0.443506800
0.599517670 0.308165170 0.192455250
0.600544060 0.384215630 0.317789880
0.349665670 0.539939200 0.436146290
0.606018480 0.542950070 0.313510140
0.354043870 0.458858100 0.068816590
0.345361300 0.229634360 0.442131310
0.602037200 0.461643730 0.200025290
0.595598240 0.229730870 0.313889260
0.348917310 0.307800400 0.564773680
0.351345070 0.384803110 0.939524680
0.599345940 0.308685820 0.693498600
0.600299040 0.386794950 0.811908170
0.353831270 0.537163590 0.953401110
0.600533990 0.541470780 0.818906160
0.351180590 0.463095080 0.560758670
0.345908390 0.229288880 0.942701460
0.601353730 0.464952300 0.690541560
0.595761850 0.230007550 0.814668830
0.593185520 0.662369640 0.740782000
0.321561130 0.589182980 0.530104950
0.112997850 0.589659370 0.208763440
0.334676170 0.178059510 0.540352280
0.084420630 0.177480130 0.215965970
0.363277380 0.589565350 0.046646070
0.109129590 0.602960580 0.774683700
0.334724260 0.177776380 0.041043720
0.084918880 0.179881080 0.713959520
0.871273920 0.591527660 0.538037050
0.617886980 0.590903190 0.207824570
0.834428970 0.178577150 0.540832720
0.584861400 0.178060920 0.215906420
0.862030740 0.590193690 0.043651540
0.595201490 0.596845600 0.742850840
0.834729260 0.177748370 0.040884660
0.584607150 0.179205060 0.714361990
0.013016050 0.594313520 0.148957810
0.933588510 0.175301020 0.601032130
0.183377560 0.173938110 0.155819200
0.263213170 0.594121140 0.107036150
0.098267250 0.626121880 0.712252790
0.933672170 0.174138120 0.101050700
0.184373240 0.176065520 0.654128020
0.952598640 0.621434230 0.535144840
0.515227520 0.595542690 0.150398680
0.433621520 0.174726760 0.600663990
0.683838170 0.174437910 0.155786120
0.763103660 0.594208740 0.105683690
0.433732210 0.174261920 0.101177910
0.683904620 0.175698050 0.654300020
0.443647550 0.748351080 0.645489790
0.457289330 0.687077370 0.634010440
0.791743490 0.679882570 0.721957580
0.290147830 0.682200050 0.396405230
0.542444200 0.680270040 0.877434740
0.141794900 0.663725890 0.581350170
0.435165770 0.792037600 0.663246700
0.545597750 0.675569260 0.467599550
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)
0.84937776 0.30793122 0.06235980
0.85006286 0.38535300 0.44424778
0.09929608 0.30763866 0.19242144
0.09960657 0.38356805 0.31765875
0.85978974 0.54300655 0.43959922
0.10302167 0.53768841 0.30471562
0.84695194 0.45911187 0.06660901
0.84577000 0.23001512 0.44223873
0.09922462 0.45861975 0.19197852
0.09553139 0.22923478 0.31367231
0.34863363 0.65517698 0.51854235
0.85005576 0.30827925 0.56501491
0.84945080 0.38466780 0.93890792
0.09964446 0.30952819 0.69476786
0.10060493 0.38817048 0.81308846
0.85266269 0.53764628 0.95070077
0.10382446 0.54303517 0.82031584
0.85144492 0.46444514 0.56036188
0.84574285 0.22925226 0.94251853
0.10120389 0.46638561 0.69055183
0.09593562 0.23045164 0.81493135
0.34946170 0.30796336 0.06251706
0.35020420 0.38464499 0.44350680
0.59951767 0.30816517 0.19245525
0.60054406 0.38421563 0.31778988
0.34966567 0.53993920 0.43614629
0.60601848 0.54295007 0.31351014
0.35404387 0.45885810 0.06881659
0.34536130 0.22963436 0.44213131
0.60203720 0.46164373 0.20002529
0.59559824 0.22973087 0.31388926
0.34891731 0.30780040 0.56477368
0.35134507 0.38480311 0.93952468
0.59934594 0.30868582 0.69349860
0.60029904 0.38679495 0.81190817
0.35383127 0.53716359 0.95340111
0.60053399 0.54147078 0.81890616
0.35118059 0.46309508 0.56075867
0.34590839 0.22928888 0.94270146
0.60135373 0.46495230 0.69054156
0.59576185 0.23000755 0.81466883
0.59318552 0.66236964 0.74078200
0.32156113 0.58918298 0.53010495
0.11299785 0.58965937 0.20876344
0.33467617 0.17805951 0.54035228
0.08442063 0.17748013 0.21596597
0.36327738 0.58956535 0.04664607
0.10912959 0.60296058 0.77468370
0.33472426 0.17777638 0.04104372
0.08491888 0.17988108 0.71395952
0.87127392 0.59152766 0.53803705
0.61788698 0.59090319 0.20782457
0.83442897 0.17857715 0.54083272
0.58486140 0.17806092 0.21590642
0.86203074 0.59019369 0.04365154
0.59520149 0.59684560 0.74285084
0.83472926 0.17774837 0.04088466
0.58460715 0.17920506 0.71436199
0.01301605 0.59431352 0.14895781
0.93358851 0.17530102 0.60103213
0.18337756 0.17393811 0.15581920
0.26321317 0.59412114 0.10703615
0.09826725 0.62612188 0.71225279
0.93367217 0.17413812 0.10105070
0.18437324 0.17606552 0.65412802
0.95259864 0.62143423 0.53514484
0.51522752 0.59554269 0.15039868
0.43362152 0.17472676 0.60066399
0.68383817 0.17443791 0.15578612
0.76310366 0.59420874 0.10568369
0.43373221 0.17426192 0.10117791
0.68390462 0.17569805 0.65430002
0.44364755 0.74835108 0.64548979
0.45728933 0.68707737 0.63401044
0.79174349 0.67988257 0.72195758
0.29014783 0.68220005 0.39640523
0.54244420 0.68027004 0.87743474
0.14179490 0.66372589 0.58135017
0.43516577 0.79203760 0.66324670
0.54559775 0.67556926 0.46759955
position of ions in cartesian coordinates (Angst):
6.50886671 7.79872766 0.67580937
6.51411670 9.75952715 4.81442870
0.76091579 7.79131823 2.08532117
0.76329511 9.71432115 3.44255047
6.58865476 13.75229249 4.76405104
0.78946536 13.61760421 3.30228240
6.49027741 11.62755904 0.72185916
6.48122009 5.82540893 4.79265610
0.76036819 11.61509551 2.08052114
0.73206659 5.80564589 3.39934838
2.67161437 16.59314323 5.61957827
6.51406229 7.80754194 6.12321348
6.50942643 9.74217364 10.17518925
0.76358546 7.83917285 7.52937994
0.77094564 9.83088321 8.81165104
6.53403946 13.61653722 10.30299143
0.79561722 13.75301732 8.88997604
6.52470757 11.76263050 6.07278739
6.48101203 5.80608859 10.21431836
0.77553553 11.81177524 7.48368973
0.73516425 5.83646432 8.83162292
2.67795995 7.79954165 0.67751363
2.68364981 9.74159595 4.80639850
4.59416386 7.80465273 2.08568758
4.60202919 9.73072189 3.44397155
2.67952300 13.67460817 4.72663074
4.64398021 13.75086206 3.39759090
2.71307358 11.62113201 0.74578328
2.64653818 5.81576573 4.79149196
4.61347127 11.69168143 2.16772607
4.56412887 5.81820996 3.40169952
2.67378824 7.79541449 6.12059921
2.69239241 9.74560052 10.18187323
4.59284787 7.81783881 7.51562464
4.60015157 9.79604626 8.79885993
2.71144441 13.60431251 10.33225571
4.60195202 13.71339727 8.87469897
2.69113198 11.72843862 6.07708750
2.65073058 5.80701603 10.21630082
4.60823377 11.77547494 7.48357843
4.56538263 5.82521721 8.82877792
4.54563996 16.77530598 8.02804714
2.46415510 14.92176599 5.74488517
0.86591382 14.93383114 2.26242368
2.56465696 4.50957076 5.85593815
0.64692373 4.49489727 2.34047937
2.78383089 14.93144997 0.50551559
0.83627096 15.27070024 8.39544867
2.56502548 4.50240016 0.44480147
0.65074187 4.55570421 7.73736495
6.67665918 14.98114782 5.83084740
4.73492972 14.96533237 2.25224890
6.39431264 4.52268062 5.86114480
4.48185139 4.50960647 2.33983401
6.60582776 14.94736343 0.47306309
4.56108854 15.11583103 8.05046769
6.39661379 4.50169077 0.44307769
4.47990305 4.53858319 7.74172662
0.09974329 15.05170307 1.61429452
7.15418211 4.43970869 6.51354146
1.40524058 4.40519136 1.68865318
2.01702884 15.04683082 1.15997859
0.75303176 15.85728796 7.71886867
7.15482321 4.41025685 1.09511271
1.41287058 4.45907057 7.08895543
7.29985864 15.73856760 5.79950377
3.94824001 15.08283328 1.62990960
3.32288507 4.42516487 6.50955183
5.24032028 4.41784940 1.68829469
5.84773966 15.04904939 1.14532163
3.32373330 4.41339224 1.09649132
5.24082949 4.44976395 7.09081943
3.39971554 18.95288912 6.99534068
3.50425386 17.40105889 6.87093598
6.06720954 17.21884194 7.82404200
2.22343184 17.27753491 4.29594654
4.15680415 17.22865509 9.50898841
1.08658850 16.80965464 6.30024294
3.33471881 20.05930267 7.18777693
4.18097012 17.10960219 5.06749790
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 2365
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 : 1704
total energy-change (2. order) : 0.2103323E+04 (-0.1161565E+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 = 24024.12541790
-Hartree energ DENC = -38189.94470806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73321711
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00397446
eigenvalues EBANDS = -541.67391715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.32338823 eV
energy without entropy = 2103.32736269 energy(sigma->0) = 2103.32471305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2241601E+04 (-0.2152783E+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 = 24024.12541790
-Hartree energ DENC = -38189.94470806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73321711
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00701894
eigenvalues EBANDS = -2783.28606945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.27777067 eV
energy without entropy = -138.28478961 energy(sigma->0) = -138.28011031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3266114E+03 (-0.3230055E+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 = 24024.12541790
-Hartree energ DENC = -38189.94470806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73321711
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01869328
eigenvalues EBANDS = -3109.87179190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.88920533 eV
energy without entropy = -464.87051206 energy(sigma->0) = -464.88297424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1258636E+02 (-0.1253636E+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 = 24024.12541790
-Hartree energ DENC = -38189.94470806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73321711
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01698199
eigenvalues EBANDS = -3122.45986798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.47557014 eV
energy without entropy = -477.45858814 energy(sigma->0) = -477.46990947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4762973E+00 (-0.4760095E+00)
number of electron 325.9999859 magnetization
augmentation part 12.2722659 magnetization
Broyden mixing:
rms(total) = 0.43253E+01 rms(broyden)= 0.43220E+01
rms(prec ) = 0.45119E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38189.94470806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73321711
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01696354
eigenvalues EBANDS = -3122.93618377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.95186747 eV
energy without entropy = -477.93490393 energy(sigma->0) = -477.94621296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3122361E+02 (-0.1455886E+02)
number of electron 325.9999903 magnetization
augmentation part 9.4351733 magnetization
Broyden mixing:
rms(total) = 0.27202E+01 rms(broyden)= 0.27179E+01
rms(prec ) = 0.27748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9128
0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38597.07522723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.25939537
PAW double counting = 19998.63798520 -19329.85770411
entropy T*S EENTRO = 0.00742926
eigenvalues EBANDS = -2704.70742499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.72825440 eV
energy without entropy = -446.73568366 energy(sigma->0) = -446.73073082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7365564E+00 (-0.2507786E+01)
number of electron 325.9999882 magnetization
augmentation part 9.1706517 magnetization
Broyden mixing:
rms(total) = 0.13411E+01 rms(broyden)= 0.13387E+01
rms(prec ) = 0.14083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0150
1.2300 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38642.93473828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17061212
PAW double counting = 27140.04956896 -26471.17522991
entropy T*S EENTRO = -0.00700077
eigenvalues EBANDS = -2662.10220220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99169797 eV
energy without entropy = -445.98469720 energy(sigma->0) = -445.98936438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.1841210E+00 (-0.7077661E+00)
number of electron 325.9999907 magnetization
augmentation part 9.0074226 magnetization
Broyden mixing:
rms(total) = 0.98081E+00 rms(broyden)= 0.97749E+00
rms(prec ) = 0.10548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
1.3391 1.2437 0.5053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38654.82697823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.04090851
PAW double counting = 31277.12123984 -30608.01387182
entropy T*S EENTRO = 0.00449343
eigenvalues EBANDS = -2653.50890285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17581901 eV
energy without entropy = -446.18031244 energy(sigma->0) = -446.17731682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1893299E+01 (-0.2320653E+00)
number of electron 325.9999895 magnetization
augmentation part 9.2589371 magnetization
Broyden mixing:
rms(total) = 0.31361E+00 rms(broyden)= 0.31243E+00
rms(prec ) = 0.32611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.2369 1.0318 1.0318 0.5017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38665.63039559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.23014229
PAW double counting = 33323.42977909 -32654.05666442
entropy T*S EENTRO = -0.05802445
eigenvalues EBANDS = -2642.20464930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28252027 eV
energy without entropy = -444.22449582 energy(sigma->0) = -444.26317879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9103876E-02 (-0.9807134E-01)
number of electron 325.9999891 magnetization
augmentation part 9.3425485 magnetization
Broyden mixing:
rms(total) = 0.18890E+00 rms(broyden)= 0.18811E+00
rms(prec ) = 0.20464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
2.3047 1.0239 1.0239 0.5414 0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38693.83962108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91098883
PAW double counting = 35238.38077843 -34569.03473178
entropy T*S EENTRO = -0.07565348
eigenvalues EBANDS = -2616.64067718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29162415 eV
energy without entropy = -444.21597067 energy(sigma->0) = -444.26640632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2927938E-01 (-0.4078783E-01)
number of electron 325.9999900 magnetization
augmentation part 9.1736485 magnetization
Broyden mixing:
rms(total) = 0.22164E+00 rms(broyden)= 0.21988E+00
rms(prec ) = 0.25047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
2.2824 1.1177 1.1177 0.6274 0.6208 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.15037523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42275826
PAW double counting = 35429.07521553 -34759.83497021
entropy T*S EENTRO = -0.03235272
eigenvalues EBANDS = -2611.80847128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32090353 eV
energy without entropy = -444.28855081 energy(sigma->0) = -444.31011929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.9458788E-01 (-0.1686074E+00)
number of electron 325.9999883 magnetization
augmentation part 9.3928386 magnetization
Broyden mixing:
rms(total) = 0.46877E+00 rms(broyden)= 0.46542E+00
rms(prec ) = 0.53263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.3136 1.4416 1.0420 1.0420 1.0213 0.4622 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.63785276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37374855
PAW double counting = 35264.04341812 -34594.70933286
entropy T*S EENTRO = -0.03316886
eigenvalues EBANDS = -2611.45959570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41549140 eV
energy without entropy = -444.38232254 energy(sigma->0) = -444.40443512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.8573944E-01 (-0.2293350E+00)
number of electron 325.9999902 magnetization
augmentation part 9.1639660 magnetization
Broyden mixing:
rms(total) = 0.24839E+00 rms(broyden)= 0.24260E+00
rms(prec ) = 0.27778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
2.4540 2.4540 0.9142 0.9142 0.8856 0.8856 0.4887 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.40709970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54445443
PAW double counting = 35231.68535894 -34562.35186375
entropy T*S EENTRO = -0.03072999
eigenvalues EBANDS = -2611.77716402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32975197 eV
energy without entropy = -444.29902198 energy(sigma->0) = -444.31950864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2292821E-01 (-0.5923919E-02)
number of electron 325.9999897 magnetization
augmentation part 9.2138853 magnetization
Broyden mixing:
rms(total) = 0.92290E-01 rms(broyden)= 0.92152E-01
rms(prec ) = 0.10345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.5135 2.5135 0.9628 0.9628 0.8361 0.8361 0.5876 0.4830 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38700.20338422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.62544550
PAW double counting = 35097.15277822 -34427.76637360
entropy T*S EENTRO = -0.05131942
eigenvalues EBANDS = -2611.07126235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30682376 eV
energy without entropy = -444.25550434 energy(sigma->0) = -444.28971729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4484353E-02 (-0.2153072E-02)
number of electron 325.9999896 magnetization
augmentation part 9.2417214 magnetization
Broyden mixing:
rms(total) = 0.28026E-01 rms(broyden)= 0.27189E-01
rms(prec ) = 0.31197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
2.5568 2.5568 0.8106 0.8106 0.9709 0.9709 0.7310 0.7310 0.4867 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38700.61379227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.65380222
PAW double counting = 35077.64815808 -34408.25944118
entropy T*S EENTRO = -0.05901053
eigenvalues EBANDS = -2610.67934784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30233941 eV
energy without entropy = -444.24332888 energy(sigma->0) = -444.28266923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1981221E-02 (-0.5741100E-03)
number of electron 325.9999896 magnetization
augmentation part 9.2376035 magnetization
Broyden mixing:
rms(total) = 0.26443E-01 rms(broyden)= 0.26439E-01
rms(prec ) = 0.30062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1205
2.6330 2.6330 0.9361 0.9361 1.0345 1.0345 0.7848 0.7848 0.7893 0.4844
0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38701.11317612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.68646427
PAW double counting = 35069.05243430 -34399.67099955
entropy T*S EENTRO = -0.05947559
eigenvalues EBANDS = -2610.20686005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30432063 eV
energy without entropy = -444.24484504 energy(sigma->0) = -444.28449543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2669946E-02 (-0.8196614E-03)
number of electron 325.9999895 magnetization
augmentation part 9.2502050 magnetization
Broyden mixing:
rms(total) = 0.27483E-01 rms(broyden)= 0.27139E-01
rms(prec ) = 0.32185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
2.5003 2.5003 1.1599 1.1599 0.9031 0.9031 0.9500 0.9500 0.6996 0.6996
0.4841 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38701.22490402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70752233
PAW double counting = 35050.49406741 -34381.12211903
entropy T*S EENTRO = -0.06576967
eigenvalues EBANDS = -2610.10307970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30699057 eV
energy without entropy = -444.24122090 energy(sigma->0) = -444.28506735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5785325E-03 (-0.1577931E-03)
number of electron 325.9999895 magnetization
augmentation part 9.2456968 magnetization
Broyden mixing:
rms(total) = 0.12246E-01 rms(broyden)= 0.12218E-01
rms(prec ) = 0.14877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
2.8121 2.3069 1.7731 0.9355 0.9355 1.0412 1.0412 0.8755 0.8755 0.7442
0.2750 0.4811 0.5467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38701.02216307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70748488
PAW double counting = 35058.92008890 -34389.54838607
entropy T*S EENTRO = -0.06361533
eigenvalues EBANDS = -2610.30827053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30756911 eV
energy without entropy = -444.24395377 energy(sigma->0) = -444.28636400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1977022E-02 (-0.1089751E-03)
number of electron 325.9999896 magnetization
augmentation part 9.2403950 magnetization
Broyden mixing:
rms(total) = 0.92725E-02 rms(broyden)= 0.90847E-02
rms(prec ) = 0.11224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
2.7611 2.2845 2.2845 0.9617 0.9617 0.9899 0.9899 1.0030 1.0030 0.7453
0.7453 0.4837 0.6419 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38700.76482468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.71089128
PAW double counting = 35049.96646788 -34380.59456804
entropy T*S EENTRO = -0.06160457
eigenvalues EBANDS = -2610.57320012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30954613 eV
energy without entropy = -444.24794156 energy(sigma->0) = -444.28901127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2025399E-02 (-0.7908556E-04)
number of electron 325.9999895 magnetization
augmentation part 9.2450638 magnetization
Broyden mixing:
rms(total) = 0.50802E-02 rms(broyden)= 0.50203E-02
rms(prec ) = 0.64088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
3.5024 2.3547 2.3547 1.2498 1.2498 0.9597 0.9597 0.8134 0.8134 0.8884
0.8884 0.8688 0.4834 0.6291 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38700.45427340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70587652
PAW double counting = 35042.08674599 -34372.71534529
entropy T*S EENTRO = -0.06276597
eigenvalues EBANDS = -2610.87910149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31157153 eV
energy without entropy = -444.24880556 energy(sigma->0) = -444.29064954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2008728E-02 (-0.3872554E-04)
number of electron 325.9999895 magnetization
augmentation part 9.2444502 magnetization
Broyden mixing:
rms(total) = 0.27315E-02 rms(broyden)= 0.27257E-02
rms(prec ) = 0.33753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
4.2444 2.5224 2.5224 1.2989 1.2989 0.9626 0.9626 0.9228 0.9228 1.0770
0.9482 0.7414 0.7414 0.4835 0.6108 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38700.26418041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.71254361
PAW double counting = 35041.08907237 -34371.71822572
entropy T*S EENTRO = -0.06251550
eigenvalues EBANDS = -2611.07756672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31358026 eV
energy without entropy = -444.25106476 energy(sigma->0) = -444.29274176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8210952E-03 (-0.2150920E-04)
number of electron 325.9999895 magnetization
augmentation part 9.2449315 magnetization
Broyden mixing:
rms(total) = 0.28285E-02 rms(broyden)= 0.28267E-02
rms(prec ) = 0.33079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
4.6939 2.5296 2.5296 1.5036 0.9681 0.9681 1.0566 1.0566 1.1045 1.1045
0.9371 0.9371 0.2750 0.7389 0.7389 0.4834 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38700.03310017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70856006
PAW double counting = 35044.98301561 -34375.61072846
entropy T*S EENTRO = -0.06223606
eigenvalues EBANDS = -2611.30720445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31440135 eV
energy without entropy = -444.25216529 energy(sigma->0) = -444.29365600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2820040E-03 (-0.1347474E-04)
number of electron 325.9999895 magnetization
augmentation part 9.2437238 magnetization
Broyden mixing:
rms(total) = 0.34796E-02 rms(broyden)= 0.34478E-02
rms(prec ) = 0.38715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
5.5896 2.4860 2.4860 2.1559 0.9516 0.9516 1.1462 1.1462 0.9637 0.9637
1.0502 1.0502 0.2750 0.8419 0.7354 0.7354 0.4834 0.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.94068816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70809668
PAW double counting = 35047.62155977 -34378.24890143
entropy T*S EENTRO = -0.06165299
eigenvalues EBANDS = -2611.40038933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31468335 eV
energy without entropy = -444.25303036 energy(sigma->0) = -444.29413236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1909152E-03 (-0.8359869E-05)
number of electron 325.9999895 magnetization
augmentation part 9.2450458 magnetization
Broyden mixing:
rms(total) = 0.26445E-02 rms(broyden)= 0.26110E-02
rms(prec ) = 0.30260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
6.6123 2.8232 2.3722 2.3722 1.3602 1.3602 0.9797 0.9797 0.9818 0.9818
0.9599 0.9599 0.2750 0.8369 0.8369 0.7430 0.7430 0.4835 0.6047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.91720634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70998934
PAW double counting = 35050.49929961 -34381.12733140
entropy T*S EENTRO = -0.06231434
eigenvalues EBANDS = -2611.42460325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31487427 eV
energy without entropy = -444.25255993 energy(sigma->0) = -444.29410282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1101239E-03 (-0.4366682E-05)
number of electron 325.9999895 magnetization
augmentation part 9.2443780 magnetization
Broyden mixing:
rms(total) = 0.20142E-02 rms(broyden)= 0.20138E-02
rms(prec ) = 0.22888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
6.8106 2.9735 2.3304 1.8068 1.8068 1.5653 0.9622 0.9622 0.2750 0.9337
0.9337 0.9291 0.9291 0.4834 0.8834 0.8834 0.8647 0.7401 0.7401 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.87770795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.71008360
PAW double counting = 35052.14242722 -34382.77086776
entropy T*S EENTRO = -0.06232115
eigenvalues EBANDS = -2611.46389046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31498439 eV
energy without entropy = -444.25266324 energy(sigma->0) = -444.29421068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2723088E-04 (-0.6352286E-06)
number of electron 325.9999895 magnetization
augmentation part 9.2440956 magnetization
Broyden mixing:
rms(total) = 0.88406E-03 rms(broyden)= 0.87786E-03
rms(prec ) = 0.99308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
7.1354 2.9929 2.1956 2.1956 1.5164 1.5164 0.9668 0.9668 0.9668 0.9668
1.1893 0.9793 0.9793 0.2750 0.9055 0.9055 0.8403 0.7436 0.7436 0.4834
0.6042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.82265062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70815053
PAW double counting = 35051.56463339 -34382.19286560
entropy T*S EENTRO = -0.06218295
eigenvalues EBANDS = -2611.51738849
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31501162 eV
energy without entropy = -444.25282868 energy(sigma->0) = -444.29428398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2729534E-04 (-0.7386622E-06)
number of electron 325.9999895 magnetization
augmentation part 9.2439182 magnetization
Broyden mixing:
rms(total) = 0.31101E-03 rms(broyden)= 0.29151E-03
rms(prec ) = 0.34078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
7.2569 3.0695 2.2825 2.2825 1.6831 1.6831 0.9514 0.9514 0.9237 0.9237
0.9971 0.9971 1.0652 1.0652 1.0732 0.2750 0.4834 0.7462 0.7462 0.7990
0.7990 0.6038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.79251061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70763580
PAW double counting = 35050.91642067 -34381.54457489
entropy T*S EENTRO = -0.06207518
eigenvalues EBANDS = -2611.54722682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31503892 eV
energy without entropy = -444.25296374 energy(sigma->0) = -444.29434719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1987167E-04 (-0.1944576E-06)
number of electron 325.9999895 magnetization
augmentation part 9.2437402 magnetization
Broyden mixing:
rms(total) = 0.76184E-03 rms(broyden)= 0.75868E-03
rms(prec ) = 0.86968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
7.5274 3.2077 2.5197 2.3670 2.3670 1.5271 1.5271 0.9521 0.9521 0.9573
0.9573 0.9782 0.9782 1.0531 1.0531 0.2750 0.4834 0.7511 0.7511 0.8350
0.8168 0.8168 0.6039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.77168920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70747665
PAW double counting = 35050.62524439 -34381.25325306
entropy T*S EENTRO = -0.06200401
eigenvalues EBANDS = -2611.56812567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31505879 eV
energy without entropy = -444.25305478 energy(sigma->0) = -444.29439079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2049126E-04 (-0.1983452E-06)
number of electron 325.9999895 magnetization
augmentation part 9.2439770 magnetization
Broyden mixing:
rms(total) = 0.18063E-03 rms(broyden)= 0.17435E-03
rms(prec ) = 0.19419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
7.6622 3.5187 2.6583 2.3878 2.3878 1.4587 1.4587 0.9791 0.9791 0.9813
0.9813 0.2750 0.9932 0.9932 1.0308 1.0308 0.4834 0.8553 0.8553 0.7579
0.7579 0.7833 0.7833 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.73983872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70700368
PAW double counting = 35050.01063914 -34380.63842131
entropy T*S EENTRO = -0.06206598
eigenvalues EBANDS = -2611.59968819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31507928 eV
energy without entropy = -444.25301330 energy(sigma->0) = -444.29439062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4752805E-05 (-0.4889619E-07)
number of electron 325.9999895 magnetization
augmentation part 9.2439770 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24024.12541790
-Hartree energ DENC = -38699.73160190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70700354
PAW double counting = 35050.02058378 -34380.64838817
entropy T*S EENTRO = -0.06208523
eigenvalues EBANDS = -2611.60788816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31508404 eV
energy without entropy = -444.25299880 energy(sigma->0) = -444.29438896
--------------------------------------------------------------------------------------------------------
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 -89.8391 2 -89.8552 3 -89.8328 4 -89.8369 5 -89.9564
6 -89.9372 7 -89.7208 8 -90.1833 9 -89.7087 10 -90.1751
11 -90.2020 12 -89.8082 13 -89.8587 14 -89.8411 15 -89.9429
16 -90.1019 17 -90.1601 18 -89.8315 19 -90.1678 20 -89.8888
21 -90.1840 22 -89.8382 23 -89.8604 24 -89.8403 25 -89.8266
26 -90.0048 27 -90.0751 28 -89.7224 29 -90.1848 30 -89.7640
31 -90.1814 32 -89.8086 33 -89.8636 34 -89.8194 35 -89.8986
36 -90.0967 37 -90.2472 38 -89.8476 39 -90.1684 40 -89.8932
41 -90.1797 42 -90.4217 43 -76.6400 44 -76.7997 45 -76.9611
46 -76.9605 47 -76.7695 48 -76.5550 49 -76.9630 50 -76.9690
51 -76.4259 52 -76.8962 53 -76.9559 54 -76.9633 55 -76.7732
56 -76.6897 57 -76.9642 58 -76.9572 59 -39.9923 60 -40.2722
61 -40.2986 62 -39.8951 63 -41.2953 64 -40.2958 65 -40.2721
66 -40.0958 67 -40.0403 68 -40.2814 69 -40.2972 70 -39.8740
71 -40.2973 72 -40.2647 73 -36.4799 74 -68.8697 75 -80.5125
76 -79.9189 77 -80.5685 78 -79.8090 79 -77.3784 80 -80.3093
E-fermi : -0.8487 XC(G=0): -5.5281 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0369 2.00000
2 -24.9712 2.00000
3 -24.4563 2.00000
4 -23.9192 2.00000
5 -23.5344 2.00000
6 -21.7005 2.00000
7 -21.6658 2.00000
8 -21.6571 2.00000
9 -21.1723 2.00000
10 -21.1704 2.00000
11 -21.1686 2.00000
12 -21.1632 2.00000
13 -21.1017 2.00000
14 -21.0918 2.00000
15 -21.0553 2.00000
16 -21.0053 2.00000
17 -20.7516 2.00000
18 -20.7329 2.00000
19 -20.6984 2.00000
20 -20.6727 2.00000
21 -20.6550 2.00000
22 -20.4559 2.00000
23 -15.7251 2.00000
24 -12.3602 2.00000
25 -11.6973 2.00000
26 -11.3777 2.00000
27 -11.2894 2.00000
28 -11.1050 2.00000
29 -10.8993 2.00000
30 -10.7395 2.00000
31 -10.6829 2.00000
32 -10.5604 2.00000
33 -10.4224 2.00000
34 -10.3521 2.00000
35 -10.2920 2.00000
36 -10.2481 2.00000
37 -10.1709 2.00000
38 -10.0825 2.00000
39 -10.0647 2.00000
40 -10.0373 2.00000
41 -9.7392 2.00000
42 -9.6926 2.00000
43 -9.6457 2.00000
44 -9.6406 2.00000
45 -9.5514 2.00000
46 -9.4629 2.00000
47 -9.3651 2.00000
48 -9.1510 2.00000
49 -9.0798 2.00000
50 -8.8814 2.00000
51 -8.8576 2.00000
52 -8.7279 2.00000
53 -8.6664 2.00000
54 -8.5384 2.00000
55 -8.3563 2.00000
56 -8.1322 2.00000
57 -7.9667 2.00000
58 -7.9205 2.00000
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60 -7.7625 2.00000
61 -7.6887 2.00000
62 -7.6244 2.00000
63 -7.6098 2.00000
64 -7.4193 2.00000
65 -7.1444 2.00000
66 -7.0707 2.00000
67 -7.0253 2.00000
68 -6.9337 2.00000
69 -6.9025 2.00000
70 -6.8856 2.00000
71 -6.8610 2.00000
72 -6.8189 2.00000
73 -6.8111 2.00000
74 -6.7043 2.00000
75 -6.6126 2.00000
76 -6.5044 2.00000
77 -6.3662 2.00000
78 -6.2756 2.00000
79 -6.2424 2.00000
80 -6.0575 2.00000
81 -5.9937 2.00000
82 -5.8587 2.00000
83 -5.8387 2.00000
84 -5.7585 2.00000
85 -5.7135 2.00000
86 -5.7005 2.00000
87 -5.6239 2.00000
88 -5.5698 2.00000
89 -5.5637 2.00000
90 -5.4513 2.00000
91 -5.4097 2.00000
92 -5.2310 2.00000
93 -5.1814 2.00000
94 -5.0872 2.00000
95 -4.9998 2.00000
96 -4.9914 2.00000
97 -4.9838 2.00000
98 -4.9613 2.00000
99 -4.9283 2.00000
100 -4.8833 2.00000
101 -4.7879 2.00000
102 -4.7698 2.00000
103 -4.7383 2.00000
104 -4.7224 2.00000
105 -4.6887 2.00000
106 -4.6690 2.00000
107 -4.6221 2.00000
108 -4.6043 2.00000
109 -4.5736 2.00000
110 -4.5210 2.00000
111 -4.4546 2.00000
112 -4.4232 2.00000
113 -4.4069 2.00000
114 -4.3592 2.00000
115 -4.3083 2.00000
116 -4.2458 2.00000
117 -4.1368 2.00000
118 -4.1163 2.00000
119 -4.1103 2.00000
120 -4.0976 2.00000
121 -4.0451 2.00000
122 -3.9978 2.00000
123 -3.9510 2.00000
124 -3.8357 2.00000
125 -3.7979 2.00000
126 -3.7270 2.00000
127 -3.6990 2.00000
128 -3.6859 2.00000
129 -3.6261 2.00000
130 -3.5210 2.00000
131 -3.5000 2.00000
132 -3.4857 2.00000
133 -3.4417 2.00000
134 -3.4170 2.00000
135 -3.1909 2.00000
136 -3.1823 2.00000
137 -3.1542 2.00000
138 -2.6446 2.00000
139 -2.6218 2.00000
140 -2.5637 2.00000
141 -2.4343 2.00000
142 -2.3563 2.00000
143 -2.3301 2.00000
144 -2.3206 2.00000
145 -2.2984 2.00000
146 -2.2746 2.00000
147 -2.2412 2.00000
148 -2.2388 2.00000
149 -2.2092 2.00000
150 -2.1844 2.00000
151 -2.0799 2.00000
152 -2.0007 2.00000
153 -1.9577 2.00000
154 -1.9432 2.00000
155 -1.8521 2.00000
156 -1.7569 2.00000
157 -1.6263 2.00000
158 -1.6105 2.00000
159 -1.5732 2.00000
160 -1.4302 2.00031
161 -1.0726 2.06699
162 -0.9175 1.54545
163 -0.8339 0.87514
164 -0.5971 -0.07059
165 0.3147 -0.00000
166 0.6288 -0.00000
167 0.6414 -0.00000
168 0.6992 -0.00000
169 0.7040 -0.00000
170 0.7124 -0.00000
171 0.8793 -0.00000
172 0.9282 -0.00000
173 0.9675 -0.00000
174 0.9863 -0.00000
175 1.0761 -0.00000
176 1.1773 -0.00000
177 1.2368 -0.00000
178 1.3730 -0.00000
179 1.5755 -0.00000
180 1.6289 -0.00000
181 1.7044 -0.00000
182 1.7195 -0.00000
183 2.0582 -0.00000
184 2.0679 -0.00000
185 2.1388 -0.00000
186 2.2189 -0.00000
187 2.2227 -0.00000
188 2.2935 -0.00000
189 2.3970 -0.00000
190 2.4298 -0.00000
191 2.4684 -0.00000
192 2.4816 -0.00000
193 2.5122 -0.00000
194 2.5437 -0.00000
195 2.6150 -0.00000
196 2.7857 -0.00000
197 2.8109 -0.00000
198 2.8661 -0.00000
199 3.0010 -0.00000
200 3.0757 -0.00000
201 3.1617 -0.00000
202 3.1816 -0.00000
203 3.1910 -0.00000
204 3.2302 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0332 2.00000
2 -24.9730 2.00000
3 -24.4565 2.00000
4 -23.9189 2.00000
5 -23.5334 2.00000
6 -21.5444 2.00000
7 -21.5417 2.00000
8 -21.5178 2.00000
9 -21.5107 2.00000
10 -21.5087 2.00000
11 -21.4519 2.00000
12 -21.0965 2.00000
13 -21.0546 2.00000
14 -20.8531 2.00000
15 -20.8507 2.00000
16 -20.8142 2.00000
17 -20.8109 2.00000
18 -20.7495 2.00000
19 -20.7098 2.00000
20 -20.6700 2.00000
21 -20.6246 2.00000
22 -20.6021 2.00000
23 -15.7242 2.00000
24 -11.8367 2.00000
25 -11.8261 2.00000
26 -11.3005 2.00000
27 -11.1919 2.00000
28 -11.0236 2.00000
29 -10.9549 2.00000
30 -10.8549 2.00000
31 -10.8217 2.00000
32 -10.7983 2.00000
33 -10.6864 2.00000
34 -10.5575 2.00000
35 -10.5253 2.00000
36 -10.3479 2.00000
37 -10.3214 2.00000
38 -10.2998 2.00000
39 -10.2887 2.00000
40 -9.8286 2.00000
41 -9.7723 2.00000
42 -9.6750 2.00000
43 -9.6204 2.00000
44 -9.5757 2.00000
45 -9.5148 2.00000
46 -9.4058 2.00000
47 -9.3958 2.00000
48 -9.3812 2.00000
49 -9.3720 2.00000
50 -8.7434 2.00000
51 -8.6810 2.00000
52 -8.6659 2.00000
53 -8.4687 2.00000
54 -8.4565 2.00000
55 -8.3832 2.00000
56 -8.2713 2.00000
57 -8.0787 2.00000
58 -7.8521 2.00000
59 -7.8050 2.00000
60 -7.5326 2.00000
61 -7.5239 2.00000
62 -7.4607 2.00000
63 -7.4482 2.00000
64 -7.3454 2.00000
65 -7.2768 2.00000
66 -6.9746 2.00000
67 -6.8738 2.00000
68 -6.8484 2.00000
69 -6.8190 2.00000
70 -6.7858 2.00000
71 -6.6414 2.00000
72 -6.6273 2.00000
73 -6.4386 2.00000
74 -6.3659 2.00000
75 -6.1289 2.00000
76 -6.0862 2.00000
77 -6.0202 2.00000
78 -5.9518 2.00000
79 -5.9408 2.00000
80 -5.8888 2.00000
81 -5.8680 2.00000
82 -5.7921 2.00000
83 -5.7533 2.00000
84 -5.6155 2.00000
85 -5.5562 2.00000
86 -5.4973 2.00000
87 -5.4659 2.00000
88 -5.4500 2.00000
89 -5.4185 2.00000
90 -5.3944 2.00000
91 -5.3559 2.00000
92 -5.3405 2.00000
93 -5.2669 2.00000
94 -5.2131 2.00000
95 -5.1690 2.00000
96 -5.1194 2.00000
97 -5.0455 2.00000
98 -5.0303 2.00000
99 -5.0028 2.00000
100 -4.9688 2.00000
101 -4.9123 2.00000
102 -4.8900 2.00000
103 -4.8698 2.00000
104 -4.8165 2.00000
105 -4.7609 2.00000
106 -4.7026 2.00000
107 -4.6794 2.00000
108 -4.5975 2.00000
109 -4.5591 2.00000
110 -4.5397 2.00000
111 -4.5208 2.00000
112 -4.4889 2.00000
113 -4.4413 2.00000
114 -4.3570 2.00000
115 -4.3202 2.00000
116 -4.3064 2.00000
117 -4.2879 2.00000
118 -4.2214 2.00000
119 -4.1736 2.00000
120 -4.1262 2.00000
121 -4.0487 2.00000
122 -4.0065 2.00000
123 -3.9592 2.00000
124 -3.9504 2.00000
125 -3.9010 2.00000
126 -3.8777 2.00000
127 -3.8288 2.00000
128 -3.7868 2.00000
129 -3.7665 2.00000
130 -3.6524 2.00000
131 -3.6355 2.00000
132 -3.3855 2.00000
133 -3.3519 2.00000
134 -3.3404 2.00000
135 -3.3294 2.00000
136 -3.2586 2.00000
137 -3.2383 2.00000
138 -3.1876 2.00000
139 -3.0945 2.00000
140 -3.0778 2.00000
141 -3.0476 2.00000
142 -3.0094 2.00000
143 -2.9166 2.00000
144 -2.8959 2.00000
145 -2.6381 2.00000
146 -2.5677 2.00000
147 -2.3354 2.00000
148 -2.3275 2.00000
149 -2.2864 2.00000
150 -2.2175 2.00000
151 -2.1968 2.00000
152 -2.1720 2.00000
153 -2.1358 2.00000
154 -2.0328 2.00000
155 -2.0222 2.00000
156 -1.9004 2.00000
157 -1.8739 2.00000
158 -1.8364 2.00000
159 -1.8085 2.00000
160 -1.6966 2.00000
161 -1.6844 2.00000
162 -1.6254 2.00000
163 -1.5722 2.00000
164 -0.8346 0.88060
165 0.3820 -0.00000
166 0.4029 -0.00000
167 0.8439 -0.00000
168 0.8510 -0.00000
169 1.5217 -0.00000
170 1.5673 -0.00000
171 1.5866 -0.00000
172 1.6256 -0.00000
173 1.6533 -0.00000
174 1.6686 -0.00000
175 1.7755 -0.00000
176 1.7966 -0.00000
177 1.9598 -0.00000
178 1.9854 -0.00000
179 2.2026 -0.00000
180 2.2146 -0.00000
181 2.2445 -0.00000
182 2.2686 -0.00000
183 2.3555 -0.00000
184 2.3721 -0.00000
185 2.3767 -0.00000
186 2.3991 -0.00000
187 2.4079 -0.00000
188 2.4429 -0.00000
189 2.5778 -0.00000
190 2.6069 -0.00000
191 2.6416 -0.00000
192 2.6695 -0.00000
193 2.7901 -0.00000
194 2.8551 -0.00000
195 3.3084 -0.00000
196 3.3247 -0.00000
197 3.3974 -0.00000
198 3.4392 -0.00000
199 3.4853 -0.00000
200 3.4943 -0.00000
201 3.5223 -0.00000
202 3.5350 -0.00000
203 3.5940 -0.00000
204 3.6413 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0363 2.00000
2 -24.9708 2.00000
3 -24.4559 2.00000
4 -23.9188 2.00000
5 -23.5339 2.00000
6 -21.6839 2.00000
7 -21.6746 2.00000
8 -21.6655 2.00000
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11 -21.1687 2.00000
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13 -21.1013 2.00000
14 -21.0926 2.00000
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19 -20.6976 2.00000
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102 -4.8271 2.00000
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106 -4.6656 2.00000
107 -4.6241 2.00000
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113 -4.3805 2.00000
114 -4.3410 2.00000
115 -4.3093 2.00000
116 -4.2827 2.00000
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118 -4.1295 2.00000
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120 -4.0302 2.00000
121 -3.9963 2.00000
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125 -3.6288 2.00000
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127 -3.5410 2.00000
128 -3.4634 2.00000
129 -3.4473 2.00000
130 -3.4274 2.00000
131 -3.4080 2.00000
132 -3.3944 2.00000
133 -3.3701 2.00000
134 -3.2002 2.00000
135 -3.1671 2.00000
136 -3.1265 2.00000
137 -2.9653 2.00000
138 -2.9426 2.00000
139 -2.8479 2.00000
140 -2.7753 2.00000
141 -2.6978 2.00000
142 -2.6908 2.00000
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soft charge-density along one line, 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 30166.08129-35822.89815 29680.87656 119.38019 -2.66302 17.01627
Hartree 34562.94797-29432.54957 33569.30517 46.82163 32.56591 27.31701
E(xc) -1328.90239 -1330.54176 -1328.29950 0.28805 -0.07374 -0.27213
Local -68992.33027 60988.30609-67465.08450 -162.79303 -39.53392 -53.05470
n-local 889.23569 909.17697 909.72721 -0.32211 -0.25880 3.56783
augment -22.03460 -20.59808 -24.66397 -0.49443 0.41485 1.13050
Kinetic 4579.53489 4544.95021 4505.65633 -5.62888 7.43046 5.79233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9107721 -19.5976194 -7.9260442 -2.7485802 -2.1182546 1.4971000
in kB -0.6937872 -14.9286276 -6.0377212 -2.0937507 -1.6135957 1.1404267
external PRESSURE = -7.2200453 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.814E+00 -.468E+01 0.611E-04 0.155E-03 0.217E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.868E+00 0.471E+01 0.535E-04 0.353E-04 -.347E-04
0.396E+02 -.854E+02 -.283E+02 -.445E+02 0.865E+02 0.326E+02 0.495E+01 -.102E+01 -.433E+01 0.712E-06 -.108E-03 -.769E-04
0.150E+02 -.121E+03 0.253E+02 -.164E+02 0.132E+03 -.372E+02 0.958E+00 -.726E+01 0.796E+01 -.491E-05 -.147E-03 0.142E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.879E+00 -.470E+01 0.352E-04 0.420E-04 0.447E-04
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.907E+00 0.464E+01 0.113E-04 0.158E-03 0.309E-05
-.264E+02 -.123E+03 0.221E+02 0.315E+02 0.129E+03 -.223E+02 -.497E+01 -.630E+01 0.476E-01 -.432E-05 -.473E-04 0.718E-04
0.383E+02 -.852E+02 0.290E+02 -.436E+02 0.863E+02 -.333E+02 0.525E+01 -.104E+01 0.429E+01 -.520E-04 -.102E-03 -.992E-04
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.111E+03 0.360E+02 -.528E+01 0.828E+00 -.470E+01 0.283E-04 0.152E-03 -.531E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 0.414E-04 0.347E-04 -.296E-04
0.320E+02 -.847E+02 -.317E+02 -.367E+02 0.856E+02 0.360E+02 0.477E+01 -.910E+00 -.433E+01 -.429E-04 -.121E-03 -.468E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.579E-04 0.354E-04 0.633E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.852E+00 0.466E+01 0.311E-05 0.158E-03 0.407E-05
0.974E+00 -.814E+02 0.460E+01 -.104E+01 0.810E+02 -.475E+01 -.165E+00 0.316E+01 0.632E+00 -.254E-04 0.126E-03 0.355E-04
0.211E+02 -.586E+03 -.840E+02 -.271E+02 0.600E+03 0.834E+02 0.533E+01 -.131E+02 0.272E+01 -.210E-03 0.421E-04 0.181E-03
-.212E+03 -.814E+03 -.684E+02 0.256E+03 0.829E+03 0.625E+02 -.450E+02 -.146E+02 0.585E+01 0.252E-03 -.201E-03 -.128E-03
0.139E+03 -.847E+03 0.376E+03 -.153E+03 0.872E+03 -.418E+03 0.113E+02 -.244E+02 0.399E+02 0.642E-04 -.221E-03 0.708E-03
0.521E+02 -.803E+03 -.329E+03 -.638E+02 0.818E+03 0.373E+03 0.116E+02 -.149E+02 -.441E+02 -.807E-04 -.479E-03 -.564E-03
0.201E+03 -.766E+03 -.292E+02 -.227E+03 0.778E+03 0.386E+02 0.258E+02 -.116E+02 -.938E+01 -.513E-04 -.779E-04 0.426E-03
0.191E+02 -.805E+03 -.391E+02 -.213E+02 0.838E+03 0.446E+02 0.235E+01 -.359E+02 -.604E+01 -.128E-03 0.101E-03 0.116E-03
-.280E+03 -.743E+03 0.266E+03 0.310E+03 0.757E+03 -.281E+03 -.276E+02 -.162E+02 0.139E+02 -.247E-03 -.222E-03 0.392E-03
-----------------------------------------------------------------------------------------------
-.887E+02 0.736E+02 0.356E+02 -.114E-12 0.148E-11 0.171E-12 0.887E+02 -.736E+02 -.355E+02 -.377E-03 -.612E-02 0.528E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50887 7.79873 0.67581 0.005111 0.001778 0.027176
6.51412 9.75953 4.81443 -0.001114 0.005053 0.004662
0.76092 7.79132 2.08532 0.005311 -0.000726 -0.018230
0.76330 9.71432 3.44255 -0.001220 0.015043 -0.003749
6.58865 13.75229 4.76405 0.035254 -0.281335 -0.371314
0.78947 13.61760 3.30228 -0.008143 -0.075726 0.182897
6.49028 11.62756 0.72186 0.024102 0.027453 0.001325
6.48122 5.82541 4.79266 0.002530 -0.002150 -0.013542
0.76037 11.61510 2.08052 0.009191 0.013317 -0.007175
0.73207 5.80565 3.39935 -0.001714 -0.004898 0.011178
2.67161 16.59314 5.61958 -1.689362 0.371037 1.512371
6.51406 7.80754 6.12321 -0.001798 -0.006652 0.020884
6.50943 9.74217 10.17519 -0.018660 0.001376 0.003926
0.76359 7.83917 7.52938 0.003142 0.007144 -0.030765
0.77095 9.83088 8.81165 0.006813 -0.000445 0.009849
6.53404 13.61654 10.30299 -0.015112 -0.056370 -0.153150
0.79562 13.75302 8.88998 -0.031869 -0.277701 0.218866
6.52471 11.76263 6.07279 -0.014279 -0.007392 -0.014097
6.48101 5.80609 10.21432 0.003706 -0.002617 -0.010062
0.77554 11.81178 7.48369 -0.015822 0.034839 -0.006017
0.73516 5.83646 8.83162 0.000687 -0.010791 0.015060
2.67796 7.79954 0.67751 0.002633 0.004262 0.027131
2.68365 9.74160 4.80640 -0.001806 0.015752 -0.021590
4.59416 7.80465 2.08569 0.000381 0.009660 -0.028107
4.60203 9.73072 3.44397 0.000813 0.009820 0.011675
2.67952 13.67461 4.72663 0.021174 -0.623218 -0.657483
4.64398 13.75086 3.39759 0.085373 -0.387357 0.112250
2.71307 11.62113 0.74578 -0.015732 0.025406 0.013147
2.64654 5.81577 4.79149 0.000187 0.000856 -0.019322
4.61347 11.69168 2.16773 -0.023586 -0.009700 0.018361
4.56413 5.81821 3.40170 0.008345 -0.008860 0.018777
2.67379 7.79541 6.12060 0.001886 0.007573 0.027143
2.69239 9.74560 10.18187 0.009697 0.004694 0.001422
4.59285 7.81784 7.51562 0.005559 -0.000789 -0.022357
4.60015 9.79605 8.79886 -0.004847 0.014050 0.020249
2.71144 13.60431 10.33226 -0.053144 -0.041927 -0.167007
4.60195 13.71340 8.87470 0.047682 -0.203820 0.224862
2.69113 11.72844 6.07709 0.039626 -0.006054 0.006642
2.65073 5.80702 10.21630 0.006969 -0.004304 -0.015731
4.60823 11.77547 7.48358 -0.000052 0.003635 0.016268
4.56538 5.82522 8.82878 -0.002260 -0.003107 0.011003
4.54564 16.77531 8.02805 0.892247 -0.487720 0.738242
2.46416 14.92177 5.74489 0.975389 1.197330 -0.129989
0.86591 14.93383 2.26242 0.018667 0.048924 -0.035677
2.56466 4.50957 5.85594 0.000641 -0.000546 0.002505
0.64692 4.49490 2.34048 -0.000066 -0.001389 -0.004010
2.78383 14.93145 0.50552 0.033946 0.063009 0.060374
0.83627 15.27070 8.39545 0.544483 -3.001102 4.006318
2.56503 4.50240 0.44480 -0.001067 -0.000403 0.003004
0.65074 4.55570 7.73736 -0.001365 0.006136 -0.006153
6.67666 14.98115 5.83085 -0.150795 0.153333 0.243856
4.73493 14.96533 2.25225 -0.056333 0.229740 0.089750
6.39431 4.52268 5.86114 0.001041 -0.000812 0.000449
4.48185 4.50961 2.33983 0.000581 0.001915 -0.001490
6.60583 14.94736 0.47306 -0.029980 0.053690 0.073682
4.56109 15.11583 8.05047 -0.100255 0.346553 -0.186226
6.39661 4.50169 0.44308 0.000036 0.002377 0.002604
4.47990 4.53858 7.74173 -0.000634 -0.001601 -0.005608
0.09974 15.05170 1.61429 0.000425 -0.005520 0.009415
7.15418 4.43971 6.51354 0.001618 0.000152 -0.000599
1.40524 4.40519 1.68865 0.003133 -0.001579 -0.000078
2.01703 15.04683 1.15998 -0.011943 -0.008885 -0.007738
0.75303 15.85729 7.71887 -0.422190 3.165751 -3.990248
7.15482 4.41026 1.09511 0.003258 -0.002861 -0.001059
1.41287 4.45907 7.08896 0.001933 -0.002446 0.001645
7.29986 15.73857 5.79950 0.143787 0.159875 -0.076538
3.94824 15.08283 1.62991 -0.043051 -0.012454 -0.042312
3.32289 4.42516 6.50955 0.005731 -0.001088 -0.000286
5.24032 4.41785 1.68829 0.002172 -0.001135 -0.001249
5.84774 15.04905 1.14532 0.056355 -0.000514 -0.058884
3.32373 4.41339 1.09649 0.000249 0.000483 -0.000419
5.24083 4.44976 7.09082 0.002725 -0.004249 0.000253
3.39972 18.95289 6.99534 -0.227448 2.745962 0.478289
3.50425 17.40106 6.87094 -0.737728 0.923539 2.097614
6.06721 17.21884 7.82404 -0.175358 0.035708 -0.100119
2.22343 17.27753 4.29595 -2.208141 0.343444 -2.402036
4.15680 17.22866 9.50899 -0.140607 0.057465 -0.070129
1.08659 16.80965 6.30024 0.105450 -0.064153 0.046686
3.33472 20.05930 7.18778 0.197945 -3.146253 -0.531619
4.18097 17.10960 5.06750 2.889500 -1.347487 -1.159643
-----------------------------------------------------------------------------------
total drift: 0.036754 -0.012076 0.084886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3150840359 eV
energy without entropy= -444.2529988040 energy(sigma->0) = -444.29438896
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.926 0.176 1.805
6 0.710 0.926 0.152 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.608 0.948 0.517 2.073
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.921 0.056 1.703
15 0.723 0.917 0.059 1.700
16 0.717 0.907 0.153 1.777
17 0.704 0.909 0.193 1.805
18 0.727 0.918 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.913 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.716
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.707 0.934 0.179 1.820
27 0.711 0.911 0.153 1.774
28 0.726 0.938 0.059 1.723
29 0.706 0.915 0.148 1.770
30 0.728 0.925 0.057 1.709
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.910 0.154 1.780
37 0.706 0.905 0.174 1.785
38 0.726 0.923 0.056 1.706
39 0.706 0.918 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.958 0.485 2.075
43 1.247 2.949 0.006 4.202
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.233 3.032 0.009 4.274
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.241 2.958 0.009 4.208
52 1.246 2.944 0.009 4.199
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.970 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
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 0.168 0.009 0.001 0.177
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
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 0.105 0.004 0.000 0.109
74 1.024 2.069 0.008 3.101
75 1.474 3.749 0.006 5.229
76 1.474 3.780 0.007 5.261
77 1.475 3.746 0.006 5.227
78 1.470 3.748 0.003 5.221
79 1.475 3.688 0.004 5.166
80 1.488 3.704 0.006 5.198
--------------------------------------------------
tot 61.83 110.50 5.11 177.43
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 829.185
User time (sec): 827.250
System time (sec): 1.936
Elapsed time (sec): 829.243
Maximum memory used (kb): 1588068.
Average memory used (kb): N/A
Minor page faults: 183753
Major page faults: 0
Voluntary context switches: 8986