iterations/neb0_image07_iter32_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 15:23:14
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.661 0.520- 76 1.59 43 1.65 78 1.67 74 1.72 80 1.95
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37
17 0.101 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.38 38 2.38 15 2.39 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 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.542 0.435- 43 1.62 27 2.35 6 2.37 38 2.40
27 0.606 0.540 0.310- 52 1.68 26 2.35 5 2.37 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.36
37 0.599 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.351 0.464 0.562- 40 2.38 23 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 37 2.38 38 2.38 18 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.744- 77 1.59 75 1.59 56 1.63 74 1.71
43 0.362 0.596 0.514- 26 1.62 11 1.65
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.126 0.603 0.776- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.593 0.534- 66 0.98 5 1.66
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.597 0.596 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.073 0.624 0.711- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.438 0.751 0.653- 79 0.98
74 0.450 0.686 0.644- 42 1.71 11 1.72
75 0.794 0.679 0.720- 42 1.59
76 0.292 0.677 0.382- 11 1.59
77 0.548 0.680 0.878- 42 1.59
78 0.135 0.667 0.573- 11 1.67
79 0.434 0.790 0.661- 73 0.98
80 0.569 0.691 0.490- 11 1.95
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)
0.849075340 0.307639850 0.062755800
0.849630270 0.385217000 0.444484190
0.099002010 0.307363980 0.192668600
0.098958130 0.383477700 0.317563280
0.857409310 0.541677810 0.437462680
0.103947450 0.537818700 0.307041250
0.848163990 0.458847680 0.066082810
0.845443080 0.229719900 0.442125940
0.099565700 0.458636920 0.192484040
0.095249790 0.228977550 0.313835950
0.338313020 0.660984120 0.519593650
0.849536720 0.307965120 0.564882090
0.849423790 0.384302450 0.939216970
0.099294880 0.308932670 0.694281320
0.100029260 0.387316810 0.813026000
0.850806070 0.537107650 0.949701280
0.100673600 0.541998050 0.823750350
0.850890320 0.464196910 0.560914480
0.845462840 0.228982580 0.942585940
0.100131260 0.466003740 0.691791230
0.095597390 0.230046800 0.814939060
0.349105250 0.307627860 0.062834400
0.349619990 0.385153160 0.443634170
0.599147300 0.307781280 0.192667040
0.600195990 0.383711450 0.318118950
0.354969060 0.542128830 0.434596320
0.606495880 0.539837580 0.310333960
0.352465960 0.458836910 0.067824580
0.345246570 0.229481200 0.441942690
0.601767190 0.459925800 0.196646490
0.595400680 0.229357680 0.313924960
0.348840510 0.307802210 0.564683840
0.350406100 0.384468240 0.939833520
0.599130060 0.308370950 0.693574240
0.599866410 0.386428530 0.812220600
0.350057500 0.536816300 0.951662460
0.599093060 0.539934210 0.823306820
0.350659450 0.464461470 0.561704040
0.345568190 0.228970590 0.942710310
0.601092460 0.464631400 0.691786580
0.595455000 0.229692320 0.814743740
0.598606520 0.660041610 0.744033850
0.362392990 0.596473790 0.514062530
0.112200280 0.589587830 0.210081770
0.334470870 0.178027980 0.540643970
0.084141100 0.177228180 0.215977110
0.364086100 0.589083970 0.046460260
0.126367750 0.603283540 0.776075010
0.334320180 0.177397890 0.041041850
0.084491250 0.179363640 0.714134520
0.862450830 0.592544450 0.534038610
0.614418460 0.591077430 0.212164590
0.834231620 0.178344810 0.541019050
0.584550030 0.177658460 0.215918500
0.861781140 0.589752310 0.043738610
0.597038250 0.595601510 0.744917200
0.834429810 0.177413930 0.040910910
0.584337450 0.178808540 0.714500210
0.012487880 0.593730690 0.149927180
0.933428470 0.175150010 0.601254020
0.183153510 0.173751580 0.155824510
0.263350530 0.593755220 0.105826520
0.073361100 0.623945630 0.710666400
0.933396000 0.173891830 0.101108250
0.184010040 0.175701230 0.654304770
0.946413360 0.621433520 0.525482400
0.514243610 0.594425110 0.151712170
0.433547050 0.174686200 0.600897550
0.683504560 0.174118120 0.155729720
0.762941080 0.594102820 0.104716190
0.433341780 0.173981800 0.101215540
0.683683340 0.175412930 0.654431600
0.438402330 0.750866330 0.653327730
0.449906170 0.686216940 0.643888480
0.793784900 0.678904680 0.719955480
0.291921420 0.677433350 0.381682360
0.548053500 0.680247190 0.878319020
0.134646780 0.667326930 0.573289410
0.434369400 0.789565750 0.661433590
0.568594460 0.691464620 0.489603270
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)
0.84907534 0.30763985 0.06275580
0.84963027 0.38521700 0.44448419
0.09900201 0.30736398 0.19266860
0.09895813 0.38347770 0.31756328
0.85740931 0.54167781 0.43746268
0.10394745 0.53781870 0.30704125
0.84816399 0.45884768 0.06608281
0.84544308 0.22971990 0.44212594
0.09956570 0.45863692 0.19248404
0.09524979 0.22897755 0.31383595
0.33831302 0.66098412 0.51959365
0.84953672 0.30796512 0.56488209
0.84942379 0.38430245 0.93921697
0.09929488 0.30893267 0.69428132
0.10002926 0.38731681 0.81302600
0.85080607 0.53710765 0.94970128
0.10067360 0.54199805 0.82375035
0.85089032 0.46419691 0.56091448
0.84546284 0.22898258 0.94258594
0.10013126 0.46600374 0.69179123
0.09559739 0.23004680 0.81493906
0.34910525 0.30762786 0.06283440
0.34961999 0.38515316 0.44363417
0.59914730 0.30778128 0.19266704
0.60019599 0.38371145 0.31811895
0.35496906 0.54212883 0.43459632
0.60649588 0.53983758 0.31033396
0.35246596 0.45883691 0.06782458
0.34524657 0.22948120 0.44194269
0.60176719 0.45992580 0.19664649
0.59540068 0.22935768 0.31392496
0.34884051 0.30780221 0.56468384
0.35040610 0.38446824 0.93983352
0.59913006 0.30837095 0.69357424
0.59986641 0.38642853 0.81222060
0.35005750 0.53681630 0.95166246
0.59909306 0.53993421 0.82330682
0.35065945 0.46446147 0.56170404
0.34556819 0.22897059 0.94271031
0.60109246 0.46463140 0.69178658
0.59545500 0.22969232 0.81474374
0.59860652 0.66004161 0.74403385
0.36239299 0.59647379 0.51406253
0.11220028 0.58958783 0.21008177
0.33447087 0.17802798 0.54064397
0.08414110 0.17722818 0.21597711
0.36408610 0.58908397 0.04646026
0.12636775 0.60328354 0.77607501
0.33432018 0.17739789 0.04104185
0.08449125 0.17936364 0.71413452
0.86245083 0.59254445 0.53403861
0.61441846 0.59107743 0.21216459
0.83423162 0.17834481 0.54101905
0.58455003 0.17765846 0.21591850
0.86178114 0.58975231 0.04373861
0.59703825 0.59560151 0.74491720
0.83442981 0.17741393 0.04091091
0.58433745 0.17880854 0.71450021
0.01248788 0.59373069 0.14992718
0.93342847 0.17515001 0.60125402
0.18315351 0.17375158 0.15582451
0.26335053 0.59375522 0.10582652
0.07336110 0.62394563 0.71066640
0.93339600 0.17389183 0.10110825
0.18401004 0.17570123 0.65430477
0.94641336 0.62143352 0.52548240
0.51424361 0.59442511 0.15171217
0.43354705 0.17468620 0.60089755
0.68350456 0.17411812 0.15572972
0.76294108 0.59410282 0.10471619
0.43334178 0.17398180 0.10121554
0.68368334 0.17541293 0.65443160
0.43840233 0.75086633 0.65332773
0.44990617 0.68621694 0.64388848
0.79378490 0.67890468 0.71995548
0.29192142 0.67743335 0.38168236
0.54805350 0.68024719 0.87831902
0.13464678 0.66732693 0.57328941
0.43436940 0.78956575 0.66143359
0.56859446 0.69146462 0.48960327
position of ions in cartesian coordinates (Angst):
6.50654924 7.79134837 0.68010092
6.51080172 9.75608279 4.81699073
0.75866230 7.78436163 2.08799971
0.75832605 9.71203293 3.44151583
6.57041328 13.71864055 4.74089680
0.79655970 13.62090396 3.32748586
6.49956547 11.62086811 0.71615659
6.47871487 5.81793213 4.79143376
0.76298192 11.61553036 2.08599959
0.72990867 5.79913123 3.40112179
2.59252650 16.74021602 5.63097148
6.51008484 7.79958622 6.12177408
6.50921945 9.73292071 10.17853850
0.76090659 7.82409059 7.52410718
0.76653422 9.80926299 8.81097415
6.51981200 13.60289577 10.29215969
0.77147186 13.72675101 8.92719672
6.52045761 11.75634378 6.07877606
6.47886629 5.79925862 10.21504890
0.76731586 11.80210392 7.49712143
0.73257236 5.82621127 8.83170648
2.67522844 7.79104471 0.68095273
2.67917295 9.75446596 4.80777885
4.59132567 7.79493025 2.08798281
4.59936189 9.71795292 3.44753777
2.72016340 13.73006317 4.70983331
4.64763858 13.67203452 3.36316981
2.70098190 11.62059535 0.73503261
2.64565899 5.81188677 4.78944784
4.61140215 11.64817280 2.13110914
4.56261495 5.80875848 3.40208641
2.67319971 7.79546033 6.11962559
2.68519698 9.73711954 10.18522021
4.59119356 7.80986435 7.51644437
4.59683629 9.78676624 8.80224582
2.68252563 13.59551698 10.31341351
4.59091003 13.67448179 8.92239007
2.68713843 11.76304408 6.08733272
2.64812360 5.79895496 10.21639673
4.60623163 11.76734776 7.49707103
4.56303121 5.81723363 8.82958974
4.58718162 16.71634582 8.06328828
2.77705372 15.10641450 5.57102929
0.85980197 14.93201930 2.27671076
2.56308372 4.50877223 5.85909927
0.64478166 4.48851633 2.34060010
2.79002819 14.91925844 0.50350192
0.96836871 15.27887959 8.41052666
2.56192897 4.49281444 0.44478120
0.64746490 4.54259942 7.73926147
6.60904696 15.00689925 5.78751527
4.70835010 14.96974521 2.29928282
6.39280033 4.51679633 5.86316411
4.47946533 4.49941369 2.33996492
6.60391505 14.93618495 0.47400669
4.57516381 15.08432296 8.07286137
6.39431908 4.49322067 0.44336217
4.47783631 4.52854085 7.74322455
0.09569587 15.03694220 1.62479983
7.15295571 4.43588418 6.51594614
1.40352366 4.40046727 1.68871073
2.01808145 15.03756345 1.14686951
0.56217345 15.80217181 7.70167655
7.15270689 4.40401926 1.09573639
1.41008734 4.44984449 7.09087091
7.25246022 15.73854961 5.69478939
3.94070021 15.05452922 1.64414423
3.32231440 4.42413764 6.51208298
5.23776379 4.40975033 1.68768347
5.84649379 15.04636684 1.13483658
3.32074139 4.40629786 1.09689912
5.23913380 4.44254295 7.09224540
3.35952090 19.01659085 7.08028248
3.44767597 17.37926747 6.97798687
6.08285307 17.19407571 7.80234473
2.23702303 17.15681251 4.13639097
4.19978878 17.22807638 9.51857158
1.03181174 16.90085529 6.21288639
3.32861615 19.99670010 7.16812779
4.35719621 17.51217126 5.30595793
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2352
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102710E+04 (-0.1160372E+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 = 23616.51610172
-Hartree energ DENC = -37791.84864330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17223136
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01227782
eigenvalues EBANDS = -532.22923471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.71008578 eV
energy without entropy = 2102.69780796 energy(sigma->0) = 2102.70599317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241224E+04 (-0.2152426E+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 = 23616.51610172
-Hartree energ DENC = -37791.84864330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17223136
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01491998
eigenvalues EBANDS = -2773.45633117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.51436852 eV
energy without entropy = -138.52928850 energy(sigma->0) = -138.51934185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3260558E+03 (-0.3212101E+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 = 23616.51610172
-Hartree energ DENC = -37791.84864330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17223136
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03001344
eigenvalues EBANDS = -3099.46716848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.57013925 eV
energy without entropy = -464.54012581 energy(sigma->0) = -464.56013477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1271969E+02 (-0.1267262E+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 = 23616.51610172
-Hartree energ DENC = -37791.84864330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17223136
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03056216
eigenvalues EBANDS = -3112.18630773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.28982723 eV
energy without entropy = -477.25926506 energy(sigma->0) = -477.27963984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4787370E+00 (-0.4784591E+00)
number of electron 325.9999936 magnetization
augmentation part 12.2445943 magnetization
Broyden mixing:
rms(total) = 0.42977E+01 rms(broyden)= 0.42944E+01
rms(prec ) = 0.44917E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -37791.84864330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17223136
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03060455
eigenvalues EBANDS = -3112.66500238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.76856427 eV
energy without entropy = -477.73795972 energy(sigma->0) = -477.75836275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2935083E+02 (-0.1479316E+02)
number of electron 325.9999942 magnetization
augmentation part 9.3730654 magnetization
Broyden mixing:
rms(total) = 0.27236E+01 rms(broyden)= 0.27211E+01
rms(prec ) = 0.27753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38200.31904426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67386188
PAW double counting = 19918.73261657 -19249.87394053
entropy T*S EENTRO = 0.04636157
eigenvalues EBANDS = -2695.07556641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.41773525 eV
energy without entropy = -448.46409682 energy(sigma->0) = -448.43318911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2689817E+01 (-0.2433538E+01)
number of electron 325.9999949 magnetization
augmentation part 8.8779588 magnetization
Broyden mixing:
rms(total) = 0.12519E+01 rms(broyden)= 0.12516E+01
rms(prec ) = 0.12816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
1.0968 1.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38241.92860063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.40924116
PAW double counting = 26885.38910036 -26216.33185976
entropy T*S EENTRO = -0.02351760
eigenvalues EBANDS = -2654.64025817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72791871 eV
energy without entropy = -445.70440111 energy(sigma->0) = -445.72007951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1769739E+00 (-0.8840817E+00)
number of electron 325.9999953 magnetization
augmentation part 9.4648125 magnetization
Broyden mixing:
rms(total) = 0.95100E+00 rms(broyden)= 0.94693E+00
rms(prec ) = 0.10594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
1.6088 0.7927 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38249.01010283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.07684763
PAW double counting = 30804.07311689 -30134.39433245
entropy T*S EENTRO = -0.01003716
eigenvalues EBANDS = -2650.03836058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90489258 eV
energy without entropy = -445.89485542 energy(sigma->0) = -445.90154686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.7238345E+00 (-0.8067701E+00)
number of electron 325.9999946 magnetization
augmentation part 9.0684775 magnetization
Broyden mixing:
rms(total) = 0.69889E+00 rms(broyden)= 0.69273E+00
rms(prec ) = 0.75698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
2.1781 0.9014 0.9014 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38277.81804740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.07549103
PAW double counting = 32750.80143502 -32081.54859296
entropy T*S EENTRO = 0.00396688
eigenvalues EBANDS = -2624.54095557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.62872709 eV
energy without entropy = -446.63269396 energy(sigma->0) = -446.63004938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4133972E+00 (-0.1155519E+00)
number of electron 325.9999945 magnetization
augmentation part 9.0227345 magnetization
Broyden mixing:
rms(total) = 0.58709E+00 rms(broyden)= 0.58684E+00
rms(prec ) = 0.65439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.3057 1.0655 1.0655 0.6046 0.6046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38302.47417777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33463925
PAW double counting = 34648.93528875 -33979.74843383
entropy T*S EENTRO = 0.00352515
eigenvalues EBANDS = -2601.66414741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21532994 eV
energy without entropy = -446.21885508 energy(sigma->0) = -446.21650499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.8962845E+00 (-0.9296740E-01)
number of electron 325.9999946 magnetization
augmentation part 9.0689668 magnetization
Broyden mixing:
rms(total) = 0.37008E+00 rms(broyden)= 0.37002E+00
rms(prec ) = 0.42332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
2.4219 1.1277 1.1277 0.7058 0.7058 0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38303.80449700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40915845
PAW double counting = 34656.24782240 -33986.75599253
entropy T*S EENTRO = 0.00009385
eigenvalues EBANDS = -2599.81360651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31904541 eV
energy without entropy = -445.31913926 energy(sigma->0) = -445.31907669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1293993E+00 (-0.1106094E+00)
number of electron 325.9999948 magnetization
augmentation part 9.2012956 magnetization
Broyden mixing:
rms(total) = 0.75384E-01 rms(broyden)= 0.69709E-01
rms(prec ) = 0.75181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.4557 1.3341 0.9157 0.9157 0.7392 0.7392 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38306.20471189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50138365
PAW double counting = 34691.77758005 -34022.20739448
entropy T*S EENTRO = -0.03690393
eigenvalues EBANDS = -2597.41757539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18964606 eV
energy without entropy = -445.15274213 energy(sigma->0) = -445.17734475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2561720E-01 (-0.5804662E-02)
number of electron 325.9999948 magnetization
augmentation part 9.1922696 magnetization
Broyden mixing:
rms(total) = 0.84526E-01 rms(broyden)= 0.84518E-01
rms(prec ) = 0.96117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
2.4662 1.5756 0.9623 0.9623 0.8093 0.8093 0.7269 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38307.86750543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67625802
PAW double counting = 34737.34544848 -34067.78504285
entropy T*S EENTRO = -0.02488091
eigenvalues EBANDS = -2595.95751650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21526326 eV
energy without entropy = -445.19038235 energy(sigma->0) = -445.20696962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2735742E-02 (-0.1521554E-02)
number of electron 325.9999948 magnetization
augmentation part 9.1932792 magnetization
Broyden mixing:
rms(total) = 0.35629E-01 rms(broyden)= 0.35285E-01
rms(prec ) = 0.40901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
2.6346 2.3103 1.0739 1.0739 0.7994 0.7994 0.8003 0.8003 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38309.94711294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81171032
PAW double counting = 34786.88375535 -34117.34020198
entropy T*S EENTRO = -0.03571206
eigenvalues EBANDS = -2593.98294214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21252752 eV
energy without entropy = -445.17681546 energy(sigma->0) = -445.20062350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1450810E-01 (-0.2182708E-02)
number of electron 325.9999947 magnetization
augmentation part 9.1572635 magnetization
Broyden mixing:
rms(total) = 0.10719E+00 rms(broyden)= 0.10703E+00
rms(prec ) = 0.12231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
2.5850 2.5850 1.0804 1.0804 0.8355 0.8355 0.8051 0.7035 0.7035 0.4587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.34587805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98639602
PAW double counting = 34819.73666836 -34150.20131209
entropy T*S EENTRO = -0.02255339
eigenvalues EBANDS = -2591.77833239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22703562 eV
energy without entropy = -445.20448223 energy(sigma->0) = -445.21951783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1001559E-01 (-0.5660494E-03)
number of electron 325.9999948 magnetization
augmentation part 9.1930715 magnetization
Broyden mixing:
rms(total) = 0.24915E-01 rms(broyden)= 0.23736E-01
rms(prec ) = 0.26179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
2.5057 2.5057 1.0459 1.0459 1.1072 0.7850 0.7850 0.8746 0.8746 0.5440
0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.36495735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94451325
PAW double counting = 34771.14547825 -34101.58042267
entropy T*S EENTRO = -0.03951316
eigenvalues EBANDS = -2591.72009429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21702003 eV
energy without entropy = -445.17750688 energy(sigma->0) = -445.20384898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4640603E-02 (-0.9292089E-03)
number of electron 325.9999948 magnetization
augmentation part 9.2254319 magnetization
Broyden mixing:
rms(total) = 0.58979E-01 rms(broyden)= 0.58473E-01
rms(prec ) = 0.67149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
2.5053 2.5053 1.0498 1.0498 1.1271 0.7894 0.7894 0.8620 0.8620 0.5739
0.4525 0.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.32819029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91138283
PAW double counting = 34737.39931602 -34067.81841571
entropy T*S EENTRO = -0.05185613
eigenvalues EBANDS = -2591.73187328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22166064 eV
energy without entropy = -445.16980451 energy(sigma->0) = -445.20437526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1147173E-02 (-0.1134463E-03)
number of electron 325.9999948 magnetization
augmentation part 9.2236653 magnetization
Broyden mixing:
rms(total) = 0.47068E-01 rms(broyden)= 0.47066E-01
rms(prec ) = 0.54060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
2.7095 2.2586 0.8178 0.8178 1.1242 1.0395 0.9386 0.9386 0.8956 0.8956
0.4624 0.5910 0.5910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.36094701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91612591
PAW double counting = 34738.80674253 -34069.22962107
entropy T*S EENTRO = -0.04975921
eigenvalues EBANDS = -2591.70103054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22051346 eV
energy without entropy = -445.17075425 energy(sigma->0) = -445.20392706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.5678910E-03 (-0.1674623E-03)
number of electron 325.9999948 magnetization
augmentation part 9.2054054 magnetization
Broyden mixing:
rms(total) = 0.85103E-02 rms(broyden)= 0.74883E-02
rms(prec ) = 0.91154E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
3.2053 2.4359 1.4983 1.1289 1.1289 0.8967 0.8967 0.9556 0.7666 0.7666
0.7827 0.6667 0.4728 0.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.91099949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96046206
PAW double counting = 34768.19919363 -34098.64364053
entropy T*S EENTRO = -0.04149424
eigenvalues EBANDS = -2591.18144292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21994557 eV
energy without entropy = -445.17845133 energy(sigma->0) = -445.20611416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3669726E-02 (-0.2680063E-03)
number of electron 325.9999948 magnetization
augmentation part 9.1926898 magnetization
Broyden mixing:
rms(total) = 0.27680E-01 rms(broyden)= 0.27512E-01
rms(prec ) = 0.30345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
3.3529 2.4485 1.3132 1.3132 1.2443 1.2443 0.7977 0.7977 0.8008 0.8008
0.7686 0.7686 0.4664 0.5536 0.5536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38313.58536455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00584049
PAW double counting = 34787.40747677 -34117.87602020
entropy T*S EENTRO = -0.03655540
eigenvalues EBANDS = -2590.53696834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22361530 eV
energy without entropy = -445.18705990 energy(sigma->0) = -445.21143017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4086271E-03 (-0.4979928E-04)
number of electron 325.9999948 magnetization
augmentation part 9.1982396 magnetization
Broyden mixing:
rms(total) = 0.14871E-01 rms(broyden)= 0.14863E-01
rms(prec ) = 0.16182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
3.2711 2.4494 1.5692 1.3250 1.3250 0.8685 0.8685 1.0948 0.8419 0.8419
0.8095 0.8095 0.6251 0.4642 0.5565 0.5565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38313.41869828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99474037
PAW double counting = 34770.40642237 -34100.86846627
entropy T*S EENTRO = -0.03892089
eigenvalues EBANDS = -2590.69707715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22402393 eV
energy without entropy = -445.18510303 energy(sigma->0) = -445.21105030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6101364E-03 (-0.5986009E-04)
number of electron 325.9999948 magnetization
augmentation part 9.1997618 magnetization
Broyden mixing:
rms(total) = 0.13012E-01 rms(broyden)= 0.13010E-01
rms(prec ) = 0.14704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
3.3595 2.5468 1.7824 1.7824 0.9101 0.9101 1.1038 1.1038 0.8247 0.8247
0.7871 0.7871 0.6480 0.6480 0.4653 0.5475 0.5475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38313.19960755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98323802
PAW double counting = 34756.56210822 -34087.02000807
entropy T*S EENTRO = -0.03843272
eigenvalues EBANDS = -2590.90990789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22463406 eV
energy without entropy = -445.18620134 energy(sigma->0) = -445.21182316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4693782E-03 (-0.3419663E-04)
number of electron 325.9999948 magnetization
augmentation part 9.2071307 magnetization
Broyden mixing:
rms(total) = 0.72642E-02 rms(broyden)= 0.70711E-02
rms(prec ) = 0.81695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
2.7973 2.5612 2.0351 2.0351 0.9154 0.9154 1.1821 1.1821 1.0106 0.8010
0.8010 0.8815 0.8815 0.6690 0.6690 0.4651 0.5359 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.93093569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96758090
PAW double counting = 34744.17848204 -34074.62914083
entropy T*S EENTRO = -0.04221193
eigenvalues EBANDS = -2591.16685386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22510344 eV
energy without entropy = -445.18289151 energy(sigma->0) = -445.21103280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5719098E-03 (-0.1431708E-04)
number of electron 325.9999948 magnetization
augmentation part 9.2049237 magnetization
Broyden mixing:
rms(total) = 0.40834E-02 rms(broyden)= 0.40434E-02
rms(prec ) = 0.44500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
4.0536 2.8580 2.2162 1.7800 1.7800 0.9112 0.9112 0.9937 0.9937 0.9962
0.9962 0.8050 0.8050 0.7838 0.6456 0.6456 0.4653 0.5331 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.69005854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96115769
PAW double counting = 34741.96625755 -34072.41409343
entropy T*S EENTRO = -0.04028713
eigenvalues EBANDS = -2591.40662742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22567535 eV
energy without entropy = -445.18538822 energy(sigma->0) = -445.21224631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.6223954E-03 (-0.1082184E-04)
number of electron 325.9999948 magnetization
augmentation part 9.2079137 magnetization
Broyden mixing:
rms(total) = 0.70840E-02 rms(broyden)= 0.70473E-02
rms(prec ) = 0.78984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
5.4615 2.8164 2.3998 2.0442 2.0442 0.9172 0.9172 1.0708 1.0708 1.0599
0.8044 0.8044 0.9265 0.9265 0.8295 0.6460 0.6460 0.4652 0.5297 0.5297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.57454983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95849287
PAW double counting = 34739.66629963 -34070.11200019
entropy T*S EENTRO = -0.04208004
eigenvalues EBANDS = -2591.52043612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22629775 eV
energy without entropy = -445.18421771 energy(sigma->0) = -445.21227107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1675130E-03 (-0.4188039E-05)
number of electron 325.9999948 magnetization
augmentation part 9.2073278 magnetization
Broyden mixing:
rms(total) = 0.50548E-02 rms(broyden)= 0.50546E-02
rms(prec ) = 0.56839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
6.2718 2.5629 2.5629 2.0359 2.0359 0.9150 0.9150 1.1840 1.0973 1.0973
0.9048 0.9048 0.8128 0.8128 0.8074 0.8074 0.6351 0.6351 0.4652 0.5319
0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.52762338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96251205
PAW double counting = 34745.30002058 -34075.74645257
entropy T*S EENTRO = -0.04171054
eigenvalues EBANDS = -2591.57118734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22646526 eV
energy without entropy = -445.18475472 energy(sigma->0) = -445.21256175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.2180739E-04 (-0.1829605E-05)
number of electron 325.9999948 magnetization
augmentation part 9.2058935 magnetization
Broyden mixing:
rms(total) = 0.19272E-02 rms(broyden)= 0.19075E-02
rms(prec ) = 0.21258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
6.5084 2.6567 2.5037 2.1181 2.1181 0.9131 0.9131 1.1789 1.1789 1.0556
1.0556 0.9707 0.8061 0.8061 0.8419 0.8419 0.8032 0.6424 0.6424 0.4652
0.5306 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.52947520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96568167
PAW double counting = 34748.79191859 -34079.23941154
entropy T*S EENTRO = -0.04111694
eigenvalues EBANDS = -2591.57205958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22648707 eV
energy without entropy = -445.18537013 energy(sigma->0) = -445.21278142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2168784E-04 (-0.5948041E-06)
number of electron 325.9999948 magnetization
augmentation part 9.2055348 magnetization
Broyden mixing:
rms(total) = 0.11854E-02 rms(broyden)= 0.11805E-02
rms(prec ) = 0.13284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
7.1628 2.6854 2.6854 2.1646 2.1646 1.3184 1.3184 0.9138 0.9138 1.0235
1.0235 0.9832 0.9832 0.8058 0.8058 0.8657 0.8657 0.8338 0.6396 0.6396
0.4652 0.5309 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.52054140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96614364
PAW double counting = 34750.18302406 -34080.63079353
entropy T*S EENTRO = -0.04100200
eigenvalues EBANDS = -2591.58131544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22650875 eV
energy without entropy = -445.18550676 energy(sigma->0) = -445.21284142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2945177E-04 (-0.5843897E-06)
number of electron 325.9999948 magnetization
augmentation part 9.2047966 magnetization
Broyden mixing:
rms(total) = 0.82117E-03 rms(broyden)= 0.79915E-03
rms(prec ) = 0.91139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
7.3130 2.7050 2.7050 2.1281 2.1281 1.6901 0.9136 0.9136 1.0542 1.0542
1.0918 1.0918 0.8086 0.8086 0.9806 0.8992 0.8992 0.8080 0.8080 0.6410
0.6410 0.4652 0.5307 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.49481186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96736971
PAW double counting = 34752.42110917 -34082.86959218
entropy T*S EENTRO = -0.04063679
eigenvalues EBANDS = -2591.60795218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22653821 eV
energy without entropy = -445.18590142 energy(sigma->0) = -445.21299261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8796556E-05 (-0.2369264E-06)
number of electron 325.9999948 magnetization
augmentation part 9.2047966 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.51610172
-Hartree energ DENC = -38312.48199342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96756525
PAW double counting = 34752.53532134 -34082.98414203
entropy T*S EENTRO = -0.04064643
eigenvalues EBANDS = -2591.62062764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22654700 eV
energy without entropy = -445.18590057 energy(sigma->0) = -445.21299819
--------------------------------------------------------------------------------------------------------
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 -89.7148 2 -89.7447 3 -89.7109 4 -89.7150 5 -89.8737
6 -89.8569 7 -89.5783 8 -90.0635 9 -89.5921 10 -90.0555
11 -90.6651 12 -89.6894 13 -89.7271 14 -89.7109 15 -89.8044
16 -89.8341 17 -89.8847 18 -89.7049 19 -90.0500 20 -89.7504
21 -90.0649 22 -89.7140 23 -89.7749 24 -89.7157 25 -89.7131
26 -89.9406 27 -89.8495 28 -89.5587 29 -90.0701 30 -89.5916
31 -90.0571 32 -89.7004 33 -89.7308 34 -89.6973 35 -89.7729
36 -89.8141 37 -90.0016 38 -89.7438 39 -90.0508 40 -89.7414
41 -90.0608 42 -90.5900 43 -76.5209 44 -76.6299 45 -76.8533
46 -76.8496 47 -76.5794 48 -76.3241 49 -76.8509 50 -76.8576
51 -76.4233 52 -76.6238 53 -76.8435 54 -76.8485 55 -76.6394
56 -76.6319 57 -76.8510 58 -76.8466 59 -39.8388 60 -40.1568
61 -40.1857 62 -39.7585 63 -40.2256 64 -40.1828 65 -40.1632
66 -40.2805 67 -39.7738 68 -40.1677 69 -40.1827 70 -39.8243
71 -40.1851 72 -40.1544 73 -37.9517 74 -69.2899 75 -80.8135
76 -80.3192 77 -80.6603 78 -80.6389 79 -78.0865 80 -80.0718
E-fermi : -0.7297 XC(G=0): -5.5281 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2053 2.00000
2 -24.9856 2.00000
3 -24.6653 2.00000
4 -24.3254 2.00000
5 -23.4547 2.00000
6 -22.3338 2.00000
7 -21.5885 2.00000
8 -21.5445 2.00000
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10 -21.0581 2.00000
11 -21.0558 2.00000
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14 -20.8519 2.00000
15 -20.8375 2.00000
16 -20.7331 2.00000
17 -20.6699 2.00000
18 -20.6181 2.00000
19 -20.5931 2.00000
20 -20.5583 2.00000
21 -20.5430 2.00000
22 -20.2804 2.00000
23 -15.8290 2.00000
24 -12.2328 2.00000
25 -11.5574 2.00000
26 -11.2444 2.00000
27 -11.1555 2.00000
28 -10.8596 2.00000
29 -10.8180 2.00000
30 -10.6042 2.00000
31 -10.5360 2.00000
32 -10.3323 2.00000
33 -10.3096 2.00000
34 -10.2042 2.00000
35 -10.1889 2.00000
36 -10.1095 2.00000
37 -10.0871 2.00000
38 -9.9723 2.00000
39 -9.9157 2.00000
40 -9.9069 2.00000
41 -9.6268 2.00000
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51 -8.7268 2.00000
52 -8.6043 2.00000
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55 -8.2622 2.00000
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62 -7.5110 2.00000
63 -7.4938 2.00000
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66 -7.0338 2.00000
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70 -6.8373 2.00000
71 -6.8005 2.00000
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75 -6.5462 2.00000
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78 -6.2330 2.00000
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80 -6.1277 2.00000
81 -6.0114 2.00000
82 -5.8527 2.00000
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85 -5.6855 2.00000
86 -5.6125 2.00000
87 -5.5920 2.00000
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92 -5.2343 2.00000
93 -5.1959 2.00000
94 -5.1296 2.00000
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96 -4.9748 2.00000
97 -4.8865 2.00000
98 -4.8761 2.00000
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100 -4.8617 2.00000
101 -4.7507 2.00000
102 -4.6946 2.00000
103 -4.6527 2.00000
104 -4.6041 2.00000
105 -4.5924 2.00000
106 -4.5662 2.00000
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108 -4.5059 2.00000
109 -4.4868 2.00000
110 -4.4707 2.00000
111 -4.4196 2.00000
112 -4.3430 2.00000
113 -4.3241 2.00000
114 -4.3111 2.00000
115 -4.2482 2.00000
116 -4.2185 2.00000
117 -4.2014 2.00000
118 -4.1280 2.00000
119 -4.0584 2.00000
120 -3.9828 2.00000
121 -3.9767 2.00000
122 -3.9435 2.00000
123 -3.9231 2.00000
124 -3.8542 2.00000
125 -3.7249 2.00000
126 -3.6690 2.00000
127 -3.5983 2.00000
128 -3.5850 2.00000
129 -3.5671 2.00000
130 -3.4933 2.00000
131 -3.4133 2.00000
132 -3.3712 2.00000
133 -3.3560 2.00000
134 -3.3113 2.00000
135 -3.3045 2.00000
136 -3.0633 2.00000
137 -3.0305 2.00000
138 -2.5270 2.00000
139 -2.5131 2.00000
140 -2.5063 2.00000
141 -2.3638 2.00000
142 -2.3111 2.00000
143 -2.2882 2.00000
144 -2.2490 2.00000
145 -2.2276 2.00000
146 -2.2066 2.00000
147 -2.2013 2.00000
148 -2.1595 2.00000
149 -2.1230 2.00000
150 -2.1118 2.00000
151 -2.0878 2.00000
152 -2.0613 2.00000
153 -1.9504 2.00000
154 -1.9207 2.00000
155 -1.8338 2.00000
156 -1.8191 2.00000
157 -1.7020 2.00000
158 -1.6343 2.00000
159 -1.5087 2.00000
160 -1.3195 2.00025
161 -1.0306 2.05488
162 -0.8293 1.73830
163 -0.6826 0.61397
164 -0.5094 -0.06539
165 0.4359 -0.00000
166 0.7576 -0.00000
167 0.7642 -0.00000
168 0.8189 -0.00000
169 0.8320 -0.00000
170 0.8354 -0.00000
171 1.0126 -0.00000
172 1.0373 -0.00000
173 1.0857 -0.00000
174 1.1086 -0.00000
175 1.1618 -0.00000
176 1.3149 -0.00000
177 1.3365 -0.00000
178 1.4944 -0.00000
179 1.6827 -0.00000
180 1.7232 -0.00000
181 1.8208 -0.00000
182 1.8328 -0.00000
183 2.1893 -0.00000
184 2.1974 -0.00000
185 2.2624 -0.00000
186 2.3488 -0.00000
187 2.3784 -0.00000
188 2.4048 -0.00000
189 2.5229 -0.00000
190 2.5560 -0.00000
191 2.5902 -0.00000
192 2.6078 -0.00000
193 2.6500 -0.00000
194 2.6859 -0.00000
195 2.7199 -0.00000
196 2.9233 -0.00000
197 2.9338 -0.00000
198 2.9853 -0.00000
199 3.1088 -0.00000
200 3.2235 -0.00000
201 3.2840 -0.00000
202 3.3027 -0.00000
203 3.3177 -0.00000
204 3.3384 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2032 2.00000
2 -24.9866 2.00000
3 -24.6653 2.00000
4 -24.3244 2.00000
5 -23.4541 2.00000
6 -22.3328 2.00000
7 -21.4325 2.00000
8 -21.4287 2.00000
9 -21.3982 2.00000
10 -21.3954 2.00000
11 -21.2714 2.00000
12 -21.2457 2.00000
13 -20.7392 2.00000
14 -20.7358 2.00000
15 -20.7252 2.00000
16 -20.7008 2.00000
17 -20.6963 2.00000
18 -20.6795 2.00000
19 -20.5934 2.00000
20 -20.5468 2.00000
21 -20.4544 2.00000
22 -20.4217 2.00000
23 -15.8281 2.00000
24 -11.7089 2.00000
25 -11.6952 2.00000
26 -11.0840 2.00000
27 -11.0746 2.00000
28 -10.8840 2.00000
29 -10.8223 2.00000
30 -10.7000 2.00000
31 -10.6868 2.00000
32 -10.6596 2.00000
33 -10.5329 2.00000
34 -10.4369 2.00000
35 -10.4125 2.00000
36 -10.2576 2.00000
37 -10.1752 2.00000
38 -10.1592 2.00000
39 -10.1440 2.00000
40 -9.6954 2.00000
41 -9.6147 2.00000
42 -9.5807 2.00000
43 -9.4656 2.00000
44 -9.4385 2.00000
45 -9.3396 2.00000
46 -9.2708 2.00000
47 -9.2651 2.00000
48 -9.2549 2.00000
49 -9.1851 2.00000
50 -8.6729 2.00000
51 -8.5546 2.00000
52 -8.5501 2.00000
53 -8.3296 2.00000
54 -8.3193 2.00000
55 -8.2537 2.00000
56 -8.1727 2.00000
57 -7.9742 2.00000
58 -7.8200 2.00000
59 -7.7072 2.00000
60 -7.4221 2.00000
61 -7.4089 2.00000
62 -7.3789 2.00000
63 -7.3335 2.00000
64 -7.2719 2.00000
65 -7.2266 2.00000
66 -7.1601 2.00000
67 -6.9790 2.00000
68 -6.8674 2.00000
69 -6.7599 2.00000
70 -6.7200 2.00000
71 -6.5380 2.00000
72 -6.5178 2.00000
73 -6.3572 2.00000
74 -6.3480 2.00000
75 -6.2470 2.00000
76 -6.0696 2.00000
77 -5.9299 2.00000
78 -5.9118 2.00000
79 -5.8688 2.00000
80 -5.8208 2.00000
81 -5.7998 2.00000
82 -5.7614 2.00000
83 -5.6976 2.00000
84 -5.6554 2.00000
85 -5.5742 2.00000
86 -5.5475 2.00000
87 -5.4328 2.00000
88 -5.3639 2.00000
89 -5.3425 2.00000
90 -5.3099 2.00000
91 -5.2723 2.00000
92 -5.2471 2.00000
93 -5.2394 2.00000
94 -5.1628 2.00000
95 -5.1209 2.00000
96 -5.0568 2.00000
97 -5.0436 2.00000
98 -5.0244 2.00000
99 -4.9010 2.00000
100 -4.8794 2.00000
101 -4.8635 2.00000
102 -4.8203 2.00000
103 -4.7892 2.00000
104 -4.7808 2.00000
105 -4.7503 2.00000
106 -4.6475 2.00000
107 -4.5862 2.00000
108 -4.5388 2.00000
109 -4.4891 2.00000
110 -4.4684 2.00000
111 -4.4291 2.00000
112 -4.3964 2.00000
113 -4.3750 2.00000
114 -4.3142 2.00000
115 -4.3066 2.00000
116 -4.2597 2.00000
117 -4.2052 2.00000
118 -4.1672 2.00000
119 -4.1424 2.00000
120 -4.0919 2.00000
121 -4.0775 2.00000
122 -3.9467 2.00000
123 -3.9032 2.00000
124 -3.8261 2.00000
125 -3.7911 2.00000
126 -3.7723 2.00000
127 -3.7528 2.00000
128 -3.7149 2.00000
129 -3.6933 2.00000
130 -3.6621 2.00000
131 -3.5485 2.00000
132 -3.5016 2.00000
133 -3.3074 2.00000
134 -3.2469 2.00000
135 -3.2292 2.00000
136 -3.2118 2.00000
137 -3.1367 2.00000
138 -3.1133 2.00000
139 -2.9737 2.00000
140 -2.9532 2.00000
141 -2.9404 2.00000
142 -2.8975 2.00000
143 -2.7809 2.00000
144 -2.7763 2.00000
145 -2.5500 2.00000
146 -2.4897 2.00000
147 -2.3891 2.00000
148 -2.2877 2.00000
149 -2.2548 2.00000
150 -2.2099 2.00000
151 -2.2013 2.00000
152 -2.0899 2.00000
153 -2.0894 2.00000
154 -2.0388 2.00000
155 -2.0153 2.00000
156 -1.9113 2.00000
157 -1.9083 2.00000
158 -1.7935 2.00000
159 -1.7818 2.00000
160 -1.7290 2.00000
161 -1.7000 2.00000
162 -1.5767 2.00000
163 -1.5716 2.00000
164 -0.6860 0.64033
165 0.5026 -0.00000
166 0.5109 -0.00000
167 0.9729 -0.00000
168 0.9788 -0.00000
169 1.6110 -0.00000
170 1.6792 -0.00000
171 1.7439 -0.00000
172 1.7496 -0.00000
173 1.7654 -0.00000
174 1.7861 -0.00000
175 1.9112 -0.00000
176 1.9210 -0.00000
177 2.1072 -0.00000
178 2.1213 -0.00000
179 2.3042 -0.00000
180 2.3372 -0.00000
181 2.3704 -0.00000
182 2.3909 -0.00000
183 2.4883 -0.00000
184 2.4930 -0.00000
185 2.5047 -0.00000
186 2.5203 -0.00000
187 2.5299 -0.00000
188 2.5446 -0.00000
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190 2.7216 -0.00000
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192 2.7819 -0.00000
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199 3.6041 -0.00000
200 3.6254 -0.00000
201 3.6443 -0.00000
202 3.6520 -0.00000
203 3.7410 -0.00000
204 3.8140 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2048 2.00000
2 -24.9851 2.00000
3 -24.6649 2.00000
4 -24.3251 2.00000
5 -23.4542 2.00000
6 -22.3333 2.00000
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11 -21.0559 2.00000
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128 -3.4437 2.00000
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130 -3.3114 2.00000
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135 -3.0306 2.00000
136 -3.0145 2.00000
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138 -2.8141 2.00000
139 -2.7145 2.00000
140 -2.6670 2.00000
141 -2.5769 2.00000
142 -2.5694 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29744.07122-35422.27599 29294.65495 124.26177 35.95692 73.11398
Hartree 34161.39098-29079.85211 33230.93844 51.21436 35.36741 51.84039
E(xc) -1328.30926 -1329.74607 -1327.56133 0.33830 -0.09677 -0.06677
Local -68167.24133 60233.88010-66744.02465 -172.67422 -76.92319 -129.43140
n-local 893.34144 905.92602 909.83510 -0.59894 0.44860 2.48283
augment -22.84856 -19.98577 -24.70838 -0.47120 0.13908 1.07548
Kinetic 4570.17676 4548.28357 4499.94930 -3.86142 4.57965 0.15948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8620842 -19.2135975 -16.3599242 -1.7913422 -0.5282911 -0.8260114
in kB -3.7037276 -14.6360961 -12.4622900 -1.3645678 -0.4024295 -0.6292201
external PRESSURE = -10.2673712 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.261E+02 0.624E+03 -.506E+02 -.498E+02 -.644E+03 0.566E+02 0.237E+02 0.207E+02 -.598E+01 0.871E-04 -.275E-02 0.724E-04
0.408E+02 -.857E+02 0.316E+02 -.459E+02 0.866E+02 -.361E+02 0.511E+01 -.960E+00 0.449E+01 0.127E-03 0.123E-02 0.249E-03
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.797E+00 -.467E+01 -.167E-04 -.446E-03 -.721E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.854E+00 0.470E+01 0.149E-04 -.653E-03 -.709E-05
0.414E+02 -.846E+02 -.281E+02 -.465E+02 0.856E+02 0.325E+02 0.510E+01 -.105E+01 -.437E+01 -.154E-04 0.137E-02 0.221E-03
0.345E+02 -.105E+03 0.262E+02 -.381E+02 0.110E+03 -.324E+02 0.335E+01 -.476E+01 0.603E+01 0.752E-03 0.158E-02 -.317E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.861E+00 -.470E+01 0.238E-04 -.644E-03 0.831E-04
-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.349E+02 -.528E+01 0.878E+00 0.464E+01 0.777E-04 -.444E-03 -.778E-04
-.333E+02 -.119E+03 0.259E+02 0.384E+02 0.125E+03 -.266E+02 -.520E+01 -.621E+01 0.567E+00 -.324E-03 0.147E-02 0.355E-03
0.363E+02 -.814E+02 0.308E+02 -.413E+02 0.822E+02 -.352E+02 0.506E+01 -.817E+00 0.444E+01 0.918E-04 0.140E-02 0.324E-03
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.826E+00 -.468E+01 0.167E-04 -.452E-03 -.486E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.864E+00 0.470E+01 -.215E-04 -.654E-03 0.234E-04
0.349E+02 -.847E+02 -.336E+02 -.399E+02 0.857E+02 0.381E+02 0.503E+01 -.990E+00 -.451E+01 -.182E-03 0.131E-02 0.206E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.841E+00 -.470E+01 -.384E-05 -.644E-03 0.616E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.831E+00 0.466E+01 0.730E-04 -.445E-03 -.845E-04
0.466E+01 -.575E+02 -.255E+01 -.451E+01 0.514E+02 0.210E+01 -.202E+00 0.674E+01 0.608E+00 0.509E-03 -.378E-02 -.685E-03
0.545E+02 -.547E+03 -.100E+03 -.614E+02 0.560E+03 0.105E+03 0.667E+01 -.126E+02 -.369E+01 0.494E-02 0.239E-02 -.478E-02
-.219E+03 -.797E+03 -.745E+02 0.263E+03 0.813E+03 0.667E+02 -.445E+02 -.160E+02 0.766E+01 -.101E-01 0.491E-02 -.744E-02
0.900E+02 -.801E+03 0.360E+03 -.100E+03 0.815E+03 -.405E+03 0.102E+02 -.130E+02 0.446E+02 0.759E-02 0.558E-02 0.969E-02
0.474E+02 -.800E+03 -.334E+03 -.596E+02 0.817E+03 0.378E+03 0.121E+02 -.167E+02 -.439E+02 -.491E-02 0.504E-02 -.133E-01
0.198E+03 -.749E+03 -.160E+02 -.231E+03 0.758E+03 0.281E+02 0.329E+02 -.969E+01 -.122E+02 0.103E-01 0.708E-02 0.438E-02
0.250E+02 -.837E+03 -.439E+02 -.264E+02 0.884E+03 0.481E+02 0.141E+01 -.470E+02 -.425E+01 0.142E-02 -.142E-01 -.252E-02
-.227E+03 -.804E+03 0.264E+03 0.247E+03 0.814E+03 -.274E+03 -.201E+02 -.110E+02 0.896E+01 -.106E-01 0.208E-02 0.241E-01
-----------------------------------------------------------------------------------------------
-.776E+02 0.534E+02 0.391E+02 0.568E-13 0.227E-12 0.114E-12 0.777E+02 -.535E+02 -.390E+02 0.188E-02 0.141E+00 0.906E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50655 7.79135 0.68010 0.001174 -0.005030 0.018192
6.51080 9.75608 4.81699 0.013790 -0.001001 0.008429
0.75866 7.78436 2.08800 0.004620 0.006263 -0.005854
0.75833 9.71203 3.44152 0.013757 -0.000658 -0.001600
6.57041 13.71864 4.74090 0.030686 0.085316 0.028928
0.79656 13.62090 3.32749 0.045281 0.049781 0.053813
6.49957 11.62087 0.71616 0.057081 -0.005998 0.002848
6.47871 5.81793 4.79143 -0.002722 -0.006324 -0.006098
0.76298 11.61553 2.08600 0.030667 0.022832 0.060692
0.72991 5.79913 3.40112 -0.000446 -0.006068 0.005253
2.59253 16.74022 5.63097 0.240936 0.059109 0.013924
6.51008 7.79959 6.12177 -0.000725 0.004256 0.013204
6.50922 9.73292 10.17854 0.003398 -0.018761 -0.008427
0.76091 7.82409 7.52411 0.006132 0.016941 -0.019073
0.76653 9.80926 8.81097 0.007718 0.040667 -0.022093
6.51981 13.60290 10.29216 -0.051448 0.023848 -0.040634
0.77147 13.72675 8.92720 0.083006 0.303981 0.001021
6.52046 11.75634 6.07878 0.007637 -0.028564 0.070889
6.47887 5.79926 10.21505 -0.002876 -0.006183 -0.003900
0.76732 11.80210 7.49712 0.009659 0.020002 -0.026621
0.73257 5.82621 8.83171 -0.000647 -0.008117 0.011260
2.67523 7.79104 0.68095 -0.000930 0.005233 0.015420
2.67917 9.75447 4.80778 -0.019630 0.093158 0.050917
4.59133 7.79493 2.08798 -0.001608 -0.011556 -0.016057
4.59936 9.71795 3.44754 -0.011132 0.018776 -0.010795
2.72016 13.73006 4.70983 -0.005223 -0.490895 -0.334828
4.64764 13.67203 3.36317 0.021440 -0.046948 -0.032738
2.70098 11.62060 0.73503 -0.019090 -0.038030 0.016640
2.64566 5.81189 4.78945 0.002809 0.003829 -0.007062
4.61140 11.64817 2.13111 0.002177 -0.000112 -0.021330
4.56261 5.80876 3.40209 0.001130 -0.013154 0.008612
2.67320 7.79546 6.11963 0.004078 0.045286 0.002476
2.68520 9.73712 10.18522 0.001110 -0.013886 -0.011141
4.59119 7.80986 7.51644 -0.003798 -0.003670 -0.011910
4.59684 9.78677 8.80225 -0.006979 -0.012488 0.022550
2.68253 13.59552 10.31341 0.039486 -0.001569 -0.020797
4.59091 13.67448 8.92239 -0.004584 -0.017860 0.069228
2.68714 11.76304 6.08733 -0.000965 0.101182 0.003564
2.64812 5.79895 10.21640 0.003265 -0.007597 -0.005430
4.60623 11.76735 7.49707 -0.032079 0.002599 -0.045196
4.56303 5.81723 8.82959 -0.000608 -0.007638 0.007399
4.58718 16.71635 8.06329 0.075140 -0.149121 0.190255
2.77705 15.10641 5.57103 0.067327 0.148903 0.381732
0.85980 14.93202 2.27671 -0.020203 -0.010309 -0.012661
2.56308 4.50877 5.85910 0.003914 0.013629 0.000998
0.64478 4.48852 2.34060 0.004394 0.002214 0.001149
2.79003 14.91926 0.50350 -0.025334 -0.023743 0.031433
0.96837 15.27888 8.41053 0.288909 -0.475936 0.259337
2.56193 4.49281 0.44478 0.003666 0.005255 -0.001134
0.64746 4.54260 7.73926 0.003560 0.004605 0.000617
6.60905 15.00690 5.78752 -0.028055 -0.221426 -0.023560
4.70835 14.96975 2.29928 0.022855 -0.002424 -0.048655
6.39280 4.51680 5.86316 0.002791 0.002706 -0.001806
4.47947 4.49941 2.33996 0.001905 0.001572 -0.001799
6.60392 14.93618 0.47401 -0.033775 0.014574 0.058800
4.57516 15.08432 8.07286 0.001207 -0.001721 -0.037227
6.39432 4.49322 0.44336 0.003567 0.004343 -0.001903
4.47784 4.52854 7.74322 0.004107 0.001792 0.000101
0.09570 15.03694 1.62480 -0.009130 -0.017281 0.004414
7.15296 4.43588 6.51595 -0.000540 -0.001548 -0.001071
1.40352 4.40047 1.68871 -0.000920 -0.001186 -0.000666
2.01808 15.03756 1.14687 0.025963 0.023712 -0.006731
0.56217 15.80217 7.70168 -0.215191 0.072530 -0.200121
7.15271 4.40402 1.09574 -0.000963 -0.001404 -0.001910
1.41009 4.44984 7.09087 -0.000359 -0.001011 -0.000905
7.25246 15.73855 5.69479 -0.006919 0.151323 -0.130057
3.94070 15.05453 1.64414 0.001453 0.004611 0.039570
3.32231 4.42414 6.51208 0.001753 0.002651 -0.001417
5.23776 4.40975 1.68768 -0.000889 0.000244 0.000065
5.84649 15.04637 1.13484 -0.004793 0.016344 -0.011894
3.32074 4.40630 1.09690 -0.001410 -0.001546 -0.000739
5.23913 4.44254 7.09225 0.001239 -0.004845 -0.001727
3.35952 19.01659 7.08028 -0.052488 0.615151 0.155970
3.44768 17.37927 6.97799 -0.253747 0.354359 0.462144
6.08285 17.19408 7.80234 -0.028076 0.048216 -0.127943
2.23702 17.15681 4.13639 -0.131616 0.380571 -0.416099
4.19979 17.22808 9.51857 -0.061926 0.020153 0.164602
1.03181 16.90086 6.21289 0.169184 -0.106394 -0.080768
3.32862 19.99670 7.16813 -0.003150 -0.388409 -0.052066
4.35720 17.51217 5.30596 -0.268996 -0.632104 -0.422004
-----------------------------------------------------------------------------------
total drift: 0.071288 -0.000829 0.092804
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2265470032 eV
energy without entropy= -445.1859005704 energy(sigma->0) = -445.21299819
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.921 0.162 1.787
6 0.710 0.923 0.152 1.784
7 0.726 0.941 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.604 0.910 0.472 1.986
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.923 0.057 1.705
15 0.724 0.918 0.060 1.701
16 0.712 0.925 0.152 1.790
17 0.705 0.913 0.169 1.786
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.703 0.924 0.179 1.806
27 0.711 0.922 0.152 1.785
28 0.726 0.942 0.059 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.712 0.925 0.153 1.790
37 0.705 0.915 0.167 1.787
38 0.726 0.912 0.054 1.692
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.627 0.961 0.494 2.082
43 1.236 2.982 0.005 4.223
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.241 2.954 0.009 4.203
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.974 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 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 0.136 0.006 0.000 0.142
63 0.147 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 1.025 2.039 0.008 3.072
75 1.474 3.751 0.006 5.231
76 1.474 3.757 0.006 5.237
77 1.475 3.749 0.006 5.230
78 1.471 3.750 0.004 5.225
79 1.471 3.741 0.007 5.218
80 1.493 3.633 0.003 5.129
--------------------------------------------------
tot 61.82 110.36 5.02 177.20
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 796.254
User time (sec): 794.510
System time (sec): 1.744
Elapsed time (sec): 796.311
Maximum memory used (kb): 1584340.
Average memory used (kb): N/A
Minor page faults: 175396
Major page faults: 0
Voluntary context switches: 8571