./iterations/neb0_image04_iter63_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 22:17:09
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.522- 76 1.58 78 1.62 43 1.64 74 1.69
12 0.849 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 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.41
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.37 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.37 27 2.37 38 2.39
27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.36 40 2.37 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.604 0.660 0.738- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.352 0.593 0.520- 26 1.64 11 1.64
44 0.111 0.590 0.212- 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 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 0.599 0.752- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.855 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 42 1.65 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.026 0.623 0.737- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.623 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.746 0.655- 79 1.01
74 0.471 0.686 0.628- 11 1.69 42 1.70
75 0.806 0.675 0.720- 42 1.60
76 0.363 0.679 0.385- 11 1.58
77 0.557 0.680 0.874- 42 1.60
78 0.133 0.669 0.547- 11 1.62
79 0.416 0.785 0.676- 73 1.01
80 0.587 0.742 0.521-
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)
0.848423290 0.307159970 0.063002430
0.848618750 0.385291930 0.444932880
0.098420970 0.307043110 0.193197820
0.098479620 0.383342390 0.318051990
0.856323970 0.541073590 0.436824490
0.102689800 0.537331900 0.306816400
0.850067350 0.458922680 0.064367330
0.845212760 0.229288210 0.442199460
0.099199280 0.458428040 0.192626930
0.095092050 0.228538640 0.313980610
0.338043270 0.658195840 0.521539060
0.848890640 0.307686030 0.564539190
0.849333810 0.383891620 0.938979620
0.099037640 0.308274390 0.693844290
0.099361430 0.386447780 0.812088420
0.851093130 0.537838570 0.949238490
0.101528240 0.541662450 0.824597680
0.849996830 0.464046580 0.562860180
0.845133850 0.228447190 0.942610440
0.099064620 0.465116760 0.693224570
0.095262190 0.229418600 0.814697460
0.348269430 0.306990060 0.062980170
0.348753530 0.385404730 0.444636640
0.598246320 0.307124180 0.193218360
0.598900440 0.383528340 0.317875550
0.353558200 0.539949070 0.434042380
0.606974350 0.538154150 0.308313620
0.350609670 0.458036380 0.066870180
0.345147630 0.229253580 0.442054370
0.601857250 0.458891510 0.193338570
0.595162640 0.228582670 0.314017910
0.348636280 0.307787930 0.564038000
0.349067370 0.383597010 0.939271760
0.598519670 0.307933610 0.693490330
0.599071330 0.385866970 0.812212020
0.350459040 0.536682560 0.952297110
0.598427920 0.540067410 0.823911180
0.348864960 0.463640720 0.563499080
0.345072680 0.228396860 0.942726170
0.599394210 0.464186540 0.692450870
0.595035110 0.229258140 0.814697650
0.603862910 0.660049850 0.738058510
0.352444550 0.593406380 0.520069290
0.111016850 0.589726060 0.211862180
0.334118430 0.178010240 0.541174480
0.083801370 0.176885110 0.215984260
0.362810860 0.588857890 0.047554610
0.124372970 0.598565450 0.752235730
0.333944520 0.176879690 0.041083640
0.084154790 0.178539690 0.714569090
0.854623910 0.593567680 0.527281040
0.614373950 0.589972650 0.211798640
0.833976790 0.178078630 0.541410200
0.584099230 0.176948920 0.215950890
0.861757230 0.590015160 0.044725490
0.594009720 0.595151170 0.743148930
0.833982480 0.176925460 0.040990960
0.584090050 0.178312990 0.714743360
0.011235110 0.593442540 0.151454520
0.933220610 0.174666230 0.601526950
0.182793510 0.173246900 0.155875550
0.262115480 0.593923200 0.106495470
0.026445270 0.622565540 0.736891420
0.932972690 0.173336830 0.101144490
0.183512550 0.174903830 0.654612980
0.937924360 0.622653440 0.517728100
0.512989590 0.594074910 0.152616450
0.433321960 0.174438090 0.601246270
0.683046280 0.173386950 0.155765050
0.761597630 0.594220350 0.104845160
0.432941570 0.173326090 0.101225810
0.683406270 0.174800710 0.654693720
0.434072940 0.746413200 0.655275820
0.471391180 0.685741170 0.627525640
0.805544430 0.674593510 0.719733190
0.363452300 0.678882990 0.385042900
0.557498820 0.679862210 0.874147660
0.132540540 0.668583620 0.546948810
0.416045250 0.784830070 0.675886330
0.587232170 0.741870270 0.520766160
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)
0.84842329 0.30715997 0.06300243
0.84861875 0.38529193 0.44493288
0.09842097 0.30704311 0.19319782
0.09847962 0.38334239 0.31805199
0.85632397 0.54107359 0.43682449
0.10268980 0.53733190 0.30681640
0.85006735 0.45892268 0.06436733
0.84521276 0.22928821 0.44219946
0.09919928 0.45842804 0.19262693
0.09509205 0.22853864 0.31398061
0.33804327 0.65819584 0.52153906
0.84889064 0.30768603 0.56453919
0.84933381 0.38389162 0.93897962
0.09903764 0.30827439 0.69384429
0.09936143 0.38644778 0.81208842
0.85109313 0.53783857 0.94923849
0.10152824 0.54166245 0.82459768
0.84999683 0.46404658 0.56286018
0.84513385 0.22844719 0.94261044
0.09906462 0.46511676 0.69322457
0.09526219 0.22941860 0.81469746
0.34826943 0.30699006 0.06298017
0.34875353 0.38540473 0.44463664
0.59824632 0.30712418 0.19321836
0.59890044 0.38352834 0.31787555
0.35355820 0.53994907 0.43404238
0.60697435 0.53815415 0.30831362
0.35060967 0.45803638 0.06687018
0.34514763 0.22925358 0.44205437
0.60185725 0.45889151 0.19333857
0.59516264 0.22858267 0.31401791
0.34863628 0.30778793 0.56403800
0.34906737 0.38359701 0.93927176
0.59851967 0.30793361 0.69349033
0.59907133 0.38586697 0.81221202
0.35045904 0.53668256 0.95229711
0.59842792 0.54006741 0.82391118
0.34886496 0.46364072 0.56349908
0.34507268 0.22839686 0.94272617
0.59939421 0.46418654 0.69245087
0.59503511 0.22925814 0.81469765
0.60386291 0.66004985 0.73805851
0.35244455 0.59340638 0.52006929
0.11101685 0.58972606 0.21186218
0.33411843 0.17801024 0.54117448
0.08380137 0.17688511 0.21598426
0.36281086 0.58885789 0.04755461
0.12437297 0.59856545 0.75223573
0.33394452 0.17687969 0.04108364
0.08415479 0.17853969 0.71456909
0.85462391 0.59356768 0.52728104
0.61437395 0.58997265 0.21179864
0.83397679 0.17807863 0.54141020
0.58409923 0.17694892 0.21595089
0.86175723 0.59001516 0.04472549
0.59400972 0.59515117 0.74314893
0.83398248 0.17692546 0.04099096
0.58409005 0.17831299 0.71474336
0.01123511 0.59344254 0.15145452
0.93322061 0.17466623 0.60152695
0.18279351 0.17324690 0.15587555
0.26211548 0.59392320 0.10649547
0.02644527 0.62256554 0.73689142
0.93297269 0.17333683 0.10114449
0.18351255 0.17490383 0.65461298
0.93792436 0.62265344 0.51772810
0.51298959 0.59407491 0.15261645
0.43332196 0.17443809 0.60124627
0.68304628 0.17338695 0.15576505
0.76159763 0.59422035 0.10484516
0.43294157 0.17332609 0.10122581
0.68340627 0.17480071 0.65469372
0.43407294 0.74641320 0.65527582
0.47139118 0.68574117 0.62752564
0.80554443 0.67459351 0.71973319
0.36345230 0.67888299 0.38504290
0.55749882 0.67986221 0.87414766
0.13254054 0.66858362 0.54694881
0.41604525 0.78483007 0.67588633
0.58723217 0.74187027 0.52076616
position of ions in cartesian coordinates (Angst):
6.50155251 7.77919483 0.68277371
6.50305034 9.75798048 4.82185330
0.75420974 7.77623521 2.09373501
0.75465918 9.70860604 3.44681211
6.56209621 13.70333796 4.73398057
0.78692221 13.60857517 3.32504910
6.51415111 11.62276758 0.69756549
6.47694990 5.80699906 4.79223052
0.76017400 11.61024023 2.08754812
0.72869989 5.78801530 3.40268951
2.59045938 16.66959948 5.65205439
6.50513386 7.79251793 6.11805798
6.50852992 9.72251595 10.17596628
0.75893534 7.80741886 7.51937097
0.76141657 9.78725377 8.80081335
6.52201176 13.62140719 10.28714432
0.77802106 13.71825154 8.93637945
6.51361071 11.75253649 6.09986211
6.47634521 5.78569922 10.21531442
0.75914209 11.77964009 7.51265490
0.73000369 5.81030135 8.82908820
2.66882347 7.77489166 0.68253248
2.67253318 9.76083727 4.81864287
4.58442137 7.77828841 2.09395760
4.58943396 9.71331544 3.44489998
2.70935184 13.67485814 4.70383012
4.65130514 13.62939963 3.34127486
2.68675696 11.60032097 0.72468953
2.64490080 5.80612202 4.79065814
4.61209229 11.62197816 2.09526035
4.56079083 5.78913042 3.40309374
2.67163468 7.79509867 6.11262646
2.67493816 9.71505459 10.17913227
4.58651608 7.79878819 7.51553501
4.59074351 9.77254406 8.80215284
2.68560267 13.59212985 10.32029138
4.58581299 13.67785524 8.92893967
2.67338707 11.74225760 6.10678604
2.64432645 5.78442456 10.21656861
4.59321777 11.75608115 7.50427012
4.55981355 5.80623751 8.82909025
4.62746187 16.71655451 7.99853197
2.70081783 15.02872866 5.63612611
0.85073322 14.93552014 2.29600553
2.56038294 4.50832294 5.86484855
0.64217828 4.47982767 2.34067758
2.78025590 14.91353269 0.51536167
0.95308251 15.15938830 8.15217419
2.55905025 4.47969040 0.44523409
0.64488657 4.52173190 7.74397102
6.54906848 15.03281378 5.71428172
4.70800902 14.94176533 2.29531693
6.39084754 4.51005500 5.86740310
4.47601081 4.48144374 2.34031594
6.60373183 14.94284195 0.48470176
4.55195589 15.07291756 8.05369817
6.39089114 4.48084959 0.44422969
4.47594046 4.51599045 7.74585963
0.08609577 15.02964446 1.64135201
7.15136286 4.42363187 6.51890395
1.40076495 4.38768564 1.68926386
2.00861713 15.04181775 1.15411910
0.20265275 15.76721938 7.98588391
7.14946302 4.38996322 1.09612914
1.40627502 4.42964938 7.09421106
7.18740816 15.76944555 5.61075403
3.93109053 15.04565999 1.65394415
3.32058951 4.41785395 6.51586215
5.23425195 4.39123257 1.68806635
5.83619880 15.04934343 1.13623426
3.31767455 4.38969122 1.09701042
5.23701059 4.42703774 7.09508606
3.32634435 18.90380999 7.10139443
3.61231775 17.36721802 6.80065852
6.17296752 17.08489015 7.79993571
2.78517132 17.19352638 4.17281002
4.27216921 17.21832630 9.47336547
1.01567141 16.93268248 5.92742646
3.18819636 19.87676332 7.32475589
4.50001884 18.78875483 5.64367828
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2351
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090287E+04 (-0.1160972E+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 = 22775.66963366
-Hartree energ DENC = -36956.71882593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66114090
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00441456
eigenvalues EBANDS = -538.41633211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.28738397 eV
energy without entropy = 2090.28296941 energy(sigma->0) = 2090.28591245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230087E+04 (-0.2141503E+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 = 22775.66963366
-Hartree energ DENC = -36956.71882593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66114090
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00771314
eigenvalues EBANDS = -2768.49133375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.79974537 eV
energy without entropy = -139.79203223 energy(sigma->0) = -139.79717432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3251423E+03 (-0.3209160E+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 = 22775.66963366
-Hartree energ DENC = -36956.71882593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66114090
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02955930
eigenvalues EBANDS = -3093.61179768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.94205546 eV
energy without entropy = -464.91249616 energy(sigma->0) = -464.93220236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1271215E+02 (-0.1266196E+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 = 22775.66963366
-Hartree energ DENC = -36956.71882593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66114090
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03006043
eigenvalues EBANDS = -3106.32344335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.65420227 eV
energy without entropy = -477.62414183 energy(sigma->0) = -477.64418212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4711790E+00 (-0.4709284E+00)
number of electron 325.9999988 magnetization
augmentation part 12.2477264 magnetization
Broyden mixing:
rms(total) = 0.43006E+01 rms(broyden)= 0.42974E+01
rms(prec ) = 0.44979E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -36956.71882593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66114090
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03010939
eigenvalues EBANDS = -3106.79457336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.12538122 eV
energy without entropy = -478.09527184 energy(sigma->0) = -478.11534476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2951148E+02 (-0.1478074E+02)
number of electron 325.9999930 magnetization
augmentation part 8.4625350 magnetization
Broyden mixing:
rms(total) = 0.37379E+01 rms(broyden)= 0.37356E+01
rms(prec ) = 0.40215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6032
0.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37356.28064703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32129878
PAW double counting = 19930.25489818 -19261.48998974
entropy T*S EENTRO = 0.01056418
eigenvalues EBANDS = -2697.98153315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.61390090 eV
energy without entropy = -448.62446508 energy(sigma->0) = -448.61742230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4747696E+01 (-0.2233707E+02)
number of electron 326.0000010 magnetization
augmentation part 9.4278068 magnetization
Broyden mixing:
rms(total) = 0.20461E+01 rms(broyden)= 0.20433E+01
rms(prec ) = 0.21674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7888
1.1655 0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37382.96581983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29421882
PAW double counting = 24100.68882585 -23430.65666169
entropy T*S EENTRO = -0.02327258
eigenvalues EBANDS = -2677.25039557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.36159713 eV
energy without entropy = -453.33832455 energy(sigma->0) = -453.35383961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6119693E+01 (-0.8948731E+00)
number of electron 326.0000011 magnetization
augmentation part 9.4995564 magnetization
Broyden mixing:
rms(total) = 0.12842E+01 rms(broyden)= 0.12840E+01
rms(prec ) = 0.13891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
0.4687 0.9674 2.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37427.14434396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.61490410
PAW double counting = 29347.59857069 -28678.12322531
entropy T*S EENTRO = -0.00372063
eigenvalues EBANDS = -2630.73559681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.24190405 eV
energy without entropy = -447.23818341 energy(sigma->0) = -447.24066384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3161774E+00 (-0.3629182E+01)
number of electron 325.9999970 magnetization
augmentation part 8.9118898 magnetization
Broyden mixing:
rms(total) = 0.10902E+01 rms(broyden)= 0.10847E+01
rms(prec ) = 0.11522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
2.0593 0.9984 0.4399 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37453.59476745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51961356
PAW double counting = 35153.77346621 -34485.44154488
entropy T*S EENTRO = 0.02647273
eigenvalues EBANDS = -2608.76047466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.92572662 eV
energy without entropy = -446.95219935 energy(sigma->0) = -446.93455087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.8284156E+00 (-0.3902938E+00)
number of electron 325.9999969 magnetization
augmentation part 8.9199365 magnetization
Broyden mixing:
rms(total) = 0.10156E+01 rms(broyden)= 0.10154E+01
rms(prec ) = 0.10781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9064
1.9301 0.9759 0.4690 0.5786 0.5786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37455.21173666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60430542
PAW double counting = 35320.58023938 -34652.00348913
entropy T*S EENTRO = 0.01473537
eigenvalues EBANDS = -2606.63287330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09731104 eV
energy without entropy = -446.11204641 energy(sigma->0) = -446.10222283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1398629E+01 (-0.1729342E+00)
number of electron 325.9999978 magnetization
augmentation part 9.0397194 magnetization
Broyden mixing:
rms(total) = 0.57691E+00 rms(broyden)= 0.57651E+00
rms(prec ) = 0.62635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9537
1.8546 0.9799 0.9799 0.9629 0.4727 0.4727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37455.34944998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10022558
PAW double counting = 34558.42155104 -33889.40920808
entropy T*S EENTRO = 0.01318983
eigenvalues EBANDS = -2605.02649861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69868234 eV
energy without entropy = -444.71187217 energy(sigma->0) = -444.70307895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2881961E+00 (-0.7872333E+00)
number of electron 326.0000004 magnetization
augmentation part 9.4618757 magnetization
Broyden mixing:
rms(total) = 0.80290E+00 rms(broyden)= 0.79684E+00
rms(prec ) = 0.91794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
2.1583 0.8915 0.8915 0.8828 0.8828 0.4668 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37458.24688533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.06526006
PAW double counting = 34287.93273386 -33618.65954998
entropy T*S EENTRO = -0.00521299
eigenvalues EBANDS = -2602.62473194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98687845 eV
energy without entropy = -444.98166547 energy(sigma->0) = -444.98514079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4816427E+00 (-0.6757900E-01)
number of electron 325.9999977 magnetization
augmentation part 9.0541561 magnetization
Broyden mixing:
rms(total) = 0.44349E+00 rms(broyden)= 0.43580E+00
rms(prec ) = 0.46777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
2.1811 1.1397 1.1397 0.8513 0.5598 0.5598 0.4582 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37460.25138417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03449647
PAW double counting = 34988.91248321 -34319.63257954
entropy T*S EENTRO = -0.01359577
eigenvalues EBANDS = -2601.10616380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50523573 eV
energy without entropy = -444.49163996 energy(sigma->0) = -444.50070381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3139744E-01 (-0.1816046E+00)
number of electron 325.9999994 magnetization
augmentation part 9.3160712 magnetization
Broyden mixing:
rms(total) = 0.35615E+00 rms(broyden)= 0.35334E+00
rms(prec ) = 0.40897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
2.1541 2.1541 1.0238 0.8020 0.8020 0.5980 0.5980 0.4391 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37460.83160574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97881282
PAW double counting = 34796.27894489 -34126.83267035
entropy T*S EENTRO = -0.04636076
eigenvalues EBANDS = -2600.57246702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47383829 eV
energy without entropy = -444.42747753 energy(sigma->0) = -444.45838471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3966859E-01 (-0.1833938E-01)
number of electron 325.9999989 magnetization
augmentation part 9.2765519 magnetization
Broyden mixing:
rms(total) = 0.61397E+00 rms(broyden)= 0.61258E+00
rms(prec ) = 0.66279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
2.2370 2.2370 0.8311 0.8311 0.9865 0.5981 0.5981 0.4381 0.2347 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37457.59116647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15042047
PAW double counting = 34663.34693089 -33993.80197801
entropy T*S EENTRO = -0.07838312
eigenvalues EBANDS = -2604.09083852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51350689 eV
energy without entropy = -444.43512377 energy(sigma->0) = -444.48737918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1188815E+00 (-0.2046245E-01)
number of electron 325.9999993 magnetization
augmentation part 9.3023249 magnetization
Broyden mixing:
rms(total) = 0.34990E+00 rms(broyden)= 0.34855E+00
rms(prec ) = 0.38903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9213
2.1925 2.1925 1.0039 1.0039 1.0472 0.6874 0.6874 0.5091 0.4588 0.2370
0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37457.33884914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15914261
PAW double counting = 34671.27455626 -34001.71282540
entropy T*S EENTRO = -0.04664521
eigenvalues EBANDS = -2604.28151233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39462534 eV
energy without entropy = -444.34798013 energy(sigma->0) = -444.37907694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.6338784E-03 (-0.5805465E-01)
number of electron 325.9999983 magnetization
augmentation part 9.1481790 magnetization
Broyden mixing:
rms(total) = 0.11001E+00 rms(broyden)= 0.10300E+00
rms(prec ) = 0.11533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.1533 2.0823 2.0823 0.8901 0.8901 0.9849 0.5929 0.5929 0.6187 0.4485
0.2392 0.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37455.28317092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25781638
PAW double counting = 34769.91016638 -34100.39072257
entropy T*S EENTRO = -0.00166372
eigenvalues EBANDS = -2606.43919264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39525922 eV
energy without entropy = -444.39359550 energy(sigma->0) = -444.39470465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5461311E-01 (-0.9117366E-02)
number of electron 325.9999980 magnetization
augmentation part 9.1067827 magnetization
Broyden mixing:
rms(total) = 0.17932E+00 rms(broyden)= 0.17881E+00
rms(prec ) = 0.20278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9645
2.3122 2.3122 1.5251 0.9746 0.9746 0.8724 0.8724 0.6792 0.6792 0.5363
0.4473 0.2388 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37453.43934969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30863287
PAW double counting = 34836.06982719 -34166.57777667
entropy T*S EENTRO = -0.01756447
eigenvalues EBANDS = -2608.34514943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44987233 eV
energy without entropy = -444.43230786 energy(sigma->0) = -444.44401751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3289044E-01 (-0.8237579E-02)
number of electron 325.9999982 magnetization
augmentation part 9.1423555 magnetization
Broyden mixing:
rms(total) = 0.76872E-01 rms(broyden)= 0.75813E-01
rms(prec ) = 0.85443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
2.2980 2.2654 2.2654 1.0167 1.0167 0.9723 0.7441 0.7441 0.5751 0.5751
0.4906 0.4377 0.2389 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37453.46507603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28187190
PAW double counting = 34785.39213001 -34115.86601172
entropy T*S EENTRO = -0.03029431
eigenvalues EBANDS = -2608.28110961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41698189 eV
energy without entropy = -444.38668758 energy(sigma->0) = -444.40688379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4116406E-02 (-0.1187277E-02)
number of electron 325.9999983 magnetization
augmentation part 9.1624719 magnetization
Broyden mixing:
rms(total) = 0.37224E-01 rms(broyden)= 0.37008E-01
rms(prec ) = 0.43031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
2.6162 2.3522 2.3522 1.0573 1.0573 0.8682 0.8682 0.7828 0.7828 0.5920
0.5920 0.4446 0.5094 0.2389 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37453.31457926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27687723
PAW double counting = 34795.16373630 -34125.63258111
entropy T*S EENTRO = -0.02000913
eigenvalues EBANDS = -2608.44605020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42109830 eV
energy without entropy = -444.40108917 energy(sigma->0) = -444.41442859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2997293E-02 (-0.1826150E-03)
number of electron 325.9999983 magnetization
augmentation part 9.1642294 magnetization
Broyden mixing:
rms(total) = 0.34582E-01 rms(broyden)= 0.34553E-01
rms(prec ) = 0.39438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
2.7215 2.4465 2.4465 1.1159 1.1159 0.9334 0.9334 0.9089 0.7339 0.7339
0.6522 0.6522 0.5069 0.4440 0.2389 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37453.29443927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30716340
PAW double counting = 34808.48965222 -34138.96221704
entropy T*S EENTRO = -0.01998193
eigenvalues EBANDS = -2608.49578084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42409559 eV
energy without entropy = -444.40411367 energy(sigma->0) = -444.41743495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1726984E-02 (-0.2374890E-03)
number of electron 325.9999984 magnetization
augmentation part 9.1727275 magnetization
Broyden mixing:
rms(total) = 0.17977E-01 rms(broyden)= 0.17890E-01
rms(prec ) = 0.19522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.5371 2.5371 2.2053 2.2053 1.0220 1.0220 0.9609 0.9119 0.9119 0.7899
0.7899 0.6027 0.6027 0.5065 0.4440 0.2389 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37453.16806092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31385133
PAW double counting = 34805.61098900 -34136.08363096
entropy T*S EENTRO = -0.02050281
eigenvalues EBANDS = -2608.62997608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42582258 eV
energy without entropy = -444.40531976 energy(sigma->0) = -444.41898831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1968841E-02 (-0.1018754E-03)
number of electron 325.9999985 magnetization
augmentation part 9.1802824 magnetization
Broyden mixing:
rms(total) = 0.88043E-02 rms(broyden)= 0.86967E-02
rms(prec ) = 0.97984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.7643 2.7643 2.4507 2.4507 1.3011 1.0247 1.0247 0.9479 0.9479 0.7969
0.7969 0.7753 0.6109 0.6109 0.5074 0.4440 0.2389 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37452.79806067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30613327
PAW double counting = 34790.17487298 -34120.64029591
entropy T*S EENTRO = -0.02191878
eigenvalues EBANDS = -2609.00003017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42779142 eV
energy without entropy = -444.40587263 energy(sigma->0) = -444.42048516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1857328E-02 (-0.3571930E-04)
number of electron 325.9999985 magnetization
augmentation part 9.1830524 magnetization
Broyden mixing:
rms(total) = 0.10783E-01 rms(broyden)= 0.10771E-01
rms(prec ) = 0.12095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
3.7242 2.4207 2.4207 1.9641 1.9641 1.0256 1.0256 0.8440 0.8440 0.8355
0.8355 0.7841 0.7841 0.6112 0.6112 0.5066 0.4440 0.2389 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37452.42448530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30320987
PAW double counting = 34790.93762693 -34121.40546269
entropy T*S EENTRO = -0.02173462
eigenvalues EBANDS = -2609.37031080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42964875 eV
energy without entropy = -444.40791413 energy(sigma->0) = -444.42240387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3862764E-03 (-0.6244348E-05)
number of electron 325.9999985 magnetization
augmentation part 9.1828851 magnetization
Broyden mixing:
rms(total) = 0.81181E-02 rms(broyden)= 0.81062E-02
rms(prec ) = 0.93178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
4.2250 2.4034 2.4034 2.0957 2.0957 1.0311 1.0311 1.0549 1.0549 0.8167
0.8167 0.8750 0.8264 0.8264 0.6102 0.6102 0.5071 0.4440 0.2389 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37452.25785798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30523521
PAW double counting = 34793.72617084 -34124.19601860
entropy T*S EENTRO = -0.02270824
eigenvalues EBANDS = -2609.53636412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43003502 eV
energy without entropy = -444.40732678 energy(sigma->0) = -444.42246561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3821023E-03 (-0.9335762E-05)
number of electron 325.9999985 magnetization
augmentation part 9.1820666 magnetization
Broyden mixing:
rms(total) = 0.73429E-02 rms(broyden)= 0.73100E-02
rms(prec ) = 0.83113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
4.8383 2.4300 2.4300 2.3114 2.3114 1.0323 1.0323 0.9890 0.9890 0.9450
0.9450 0.8001 0.8001 0.8114 0.8114 0.6094 0.6094 0.5070 0.4440 0.2389
0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37452.10127324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30748325
PAW double counting = 34798.04886193 -34128.52128542
entropy T*S EENTRO = -0.02388204
eigenvalues EBANDS = -2609.69182947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43041712 eV
energy without entropy = -444.40653508 energy(sigma->0) = -444.42245644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2048293E-03 (-0.8869430E-05)
number of electron 325.9999984 magnetization
augmentation part 9.1794368 magnetization
Broyden mixing:
rms(total) = 0.21014E-02 rms(broyden)= 0.20634E-02
rms(prec ) = 0.22723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
5.1580 2.5717 2.2646 2.2646 2.2732 1.4064 1.0488 1.0488 0.9976 0.9976
0.8150 0.8150 0.9082 0.8718 0.7969 0.7969 0.6104 0.6104 0.5070 0.4440
0.2389 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37451.97150052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30910025
PAW double counting = 34801.65791165 -34132.13160058
entropy T*S EENTRO = -0.02327856
eigenvalues EBANDS = -2609.82276207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43062195 eV
energy without entropy = -444.40734340 energy(sigma->0) = -444.42286243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1300505E-03 (-0.2256301E-05)
number of electron 325.9999984 magnetization
augmentation part 9.1801577 magnetization
Broyden mixing:
rms(total) = 0.40756E-02 rms(broyden)= 0.40716E-02
rms(prec ) = 0.45806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
6.4495 2.8054 2.2844 2.2844 2.1563 2.1563 1.0402 1.0402 1.0007 1.0007
1.0366 1.0366 0.8233 0.8233 0.8247 0.8247 0.7722 0.6098 0.6098 0.5070
0.4440 0.2389 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37451.91233434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30773196
PAW double counting = 34800.66498365 -34131.13789886
entropy T*S EENTRO = -0.02381275
eigenvalues EBANDS = -2609.88092954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43075200 eV
energy without entropy = -444.40693925 energy(sigma->0) = -444.42281442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1057324E-03 (-0.3881998E-05)
number of electron 325.9999984 magnetization
augmentation part 9.1788857 magnetization
Broyden mixing:
rms(total) = 0.87120E-03 rms(broyden)= 0.81277E-03
rms(prec ) = 0.89404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
6.6847 2.9374 2.2966 2.2966 2.2105 2.2105 1.0414 1.0414 0.9893 0.9893
1.0771 1.0771 0.8189 0.8189 0.8252 0.8252 0.8143 0.6100 0.6100 0.2389
0.4440 0.1135 0.5070 0.5086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37451.78788661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30647247
PAW double counting = 34800.75461866 -34131.22700489
entropy T*S EENTRO = -0.02324246
eigenvalues EBANDS = -2610.00532278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43085774 eV
energy without entropy = -444.40761528 energy(sigma->0) = -444.42311025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3270767E-04 (-0.3965057E-06)
number of electron 325.9999984 magnetization
augmentation part 9.1788389 magnetization
Broyden mixing:
rms(total) = 0.63674E-03 rms(broyden)= 0.63410E-03
rms(prec ) = 0.68669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
6.8998 2.9679 2.5356 2.5356 2.0753 2.0753 1.1960 1.1960 1.0279 1.0279
1.0334 1.0334 0.8164 0.8164 0.8244 0.8244 0.8509 0.8509 0.7687 0.6097
0.6097 0.5070 0.4440 0.2389 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37451.74848238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30595763
PAW double counting = 34800.26476720 -34130.73702132
entropy T*S EENTRO = -0.02329681
eigenvalues EBANDS = -2610.04432264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43089044 eV
energy without entropy = -444.40759363 energy(sigma->0) = -444.42312484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1957490E-04 (-0.7101133E-06)
number of electron 325.9999984 magnetization
augmentation part 9.1783121 magnetization
Broyden mixing:
rms(total) = 0.11962E-02 rms(broyden)= 0.11920E-02
rms(prec ) = 0.13601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
7.0724 3.2115 2.3358 2.3358 2.2824 2.2824 1.3544 1.3544 1.0443 1.0443
1.0579 1.0579 0.8174 0.8174 0.9165 0.9070 0.9070 0.8251 0.8251 0.2389
0.6097 0.6097 0.4440 0.5070 0.6764 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37451.71362105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30659038
PAW double counting = 34800.49160374 -34130.96427616
entropy T*S EENTRO = -0.02313118
eigenvalues EBANDS = -2610.07958362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43091002 eV
energy without entropy = -444.40777884 energy(sigma->0) = -444.42319963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7500570E-05 (-0.5187433E-06)
number of electron 325.9999984 magnetization
augmentation part 9.1783121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22775.66963366
-Hartree energ DENC = -37451.71042579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30653621
PAW double counting = 34800.17305718 -34130.64577159
entropy T*S EENTRO = -0.02318338
eigenvalues EBANDS = -2610.08263801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43091752 eV
energy without entropy = -444.40773414 energy(sigma->0) = -444.42318973
--------------------------------------------------------------------------------------------------------
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 -89.8608 2 -89.8912 3 -89.8570 4 -89.8688 5 -90.0042
6 -90.0097 7 -89.7399 8 -90.1954 9 -89.7343 10 -90.1876
11 -90.6274 12 -89.8294 13 -89.8706 14 -89.8391 15 -89.9091
16 -90.0000 17 -89.9722 18 -89.8422 19 -90.1892 20 -89.8474
21 -90.1962 22 -89.8536 23 -89.9062 24 -89.8574 25 -89.8640
26 -90.1097 27 -90.0002 28 -89.7080 29 -90.1978 30 -89.7270
31 -90.1874 32 -89.8383 33 -89.8688 34 -89.8373 35 -89.9111
36 -89.9392 37 -90.1148 38 -89.8583 39 -90.1826 40 -89.8775
41 -90.1955 42 -90.6523 43 -76.6738 44 -76.8128 45 -76.9692
46 -76.9740 47 -76.7377 48 -76.5264 49 -76.9705 50 -76.9719
51 -76.5296 52 -76.7587 53 -76.9651 54 -76.9717 55 -76.8022
56 -76.6943 57 -76.9757 58 -76.9657 59 -40.0009 60 -40.2757
61 -40.3067 62 -39.9471 63 -40.3629 64 -40.3056 65 -40.2782
66 -40.3384 67 -39.9043 68 -40.2818 69 -40.3037 70 -39.9494
71 -40.3037 72 -40.2723 73 -37.2603 74 -69.0657 75 -80.9078
76 -80.5695 77 -80.5813 78 -80.9940 79 -77.3536 80 -78.3440
E-fermi : -0.8877 XC(G=0): -5.5391 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.2246 2.00000
3 -24.6514 2.00000
4 -24.6163 2.00000
5 -21.7096 2.00000
6 -21.6748 2.00000
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22 -20.4373 2.00000
23 -15.8275 2.00000
24 -12.3707 2.00000
25 -11.6874 2.00000
26 -11.3718 2.00000
27 -11.2983 2.00000
28 -10.9478 2.00000
29 -10.9373 2.00000
30 -10.7439 2.00000
31 -10.6364 2.00000
32 -10.4483 2.00000
33 -10.4158 2.00000
34 -10.3171 2.00000
35 -10.3052 2.00000
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40 -10.0403 2.00000
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52 -8.7243 2.00000
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55 -8.3571 2.00000
56 -8.1502 2.00000
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67 -7.0536 2.00000
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71 -6.9061 2.00000
72 -6.8700 2.00000
73 -6.8232 2.00000
74 -6.7659 2.00000
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76 -6.5592 2.00000
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78 -6.3269 2.00000
79 -6.2741 2.00000
80 -6.2133 2.00000
81 -5.9750 2.00000
82 -5.8892 2.00000
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84 -5.8109 2.00000
85 -5.7284 2.00000
86 -5.7105 2.00000
87 -5.6953 2.00000
88 -5.6506 2.00000
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91 -5.4050 2.00000
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93 -5.2544 2.00000
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95 -5.1148 2.00000
96 -5.0275 2.00000
97 -4.9951 2.00000
98 -4.9939 2.00000
99 -4.9890 2.00000
100 -4.9184 2.00000
101 -4.8500 2.00000
102 -4.7939 2.00000
103 -4.7547 2.00000
104 -4.7123 2.00000
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107 -4.6346 2.00000
108 -4.5927 2.00000
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116 -4.2633 2.00000
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118 -4.1468 2.00000
119 -4.1303 2.00000
120 -4.1055 2.00000
121 -4.0804 2.00000
122 -4.0006 2.00000
123 -3.9611 2.00000
124 -3.7705 2.00000
125 -3.7374 2.00000
126 -3.7328 2.00000
127 -3.7155 2.00000
128 -3.6163 2.00000
129 -3.5469 2.00000
130 -3.5100 2.00000
131 -3.5007 2.00000
132 -3.4576 2.00000
133 -3.4517 2.00000
134 -3.2053 2.00000
135 -3.1650 2.00000
136 -2.6651 2.00000
137 -2.6357 2.00000
138 -2.5880 2.00000
139 -2.5058 2.00000
140 -2.4666 2.00000
141 -2.3422 2.00000
142 -2.3392 2.00000
143 -2.3281 2.00000
144 -2.3084 2.00000
145 -2.2878 2.00000
146 -2.2531 2.00000
147 -2.2511 2.00000
148 -2.2296 2.00000
149 -2.1814 2.00000
150 -2.1499 2.00000
151 -2.1314 2.00000
152 -2.0456 2.00000
153 -1.9763 2.00000
154 -1.9561 2.00000
155 -1.8200 2.00000
156 -1.7680 2.00000
157 -1.6542 2.00000
158 -1.5543 2.00003
159 -1.4494 2.00052
160 -1.2094 2.04532
161 -1.0548 1.99723
162 -0.9806 1.69996
163 -0.8377 0.59136
164 -0.6650 -0.06649
165 0.2978 -0.00000
166 0.6198 -0.00000
167 0.6268 -0.00000
168 0.6900 -0.00000
169 0.6922 -0.00000
170 0.6966 -0.00000
171 0.8748 -0.00000
172 0.9012 -0.00000
173 0.9425 -0.00000
174 0.9820 -0.00000
175 1.0394 -0.00000
176 1.1926 -0.00000
177 1.2088 -0.00000
178 1.3604 -0.00000
179 1.5477 -0.00000
180 1.5710 -0.00000
181 1.6913 -0.00000
182 1.6933 -0.00000
183 2.0553 -0.00000
184 2.0677 -0.00000
185 2.1288 -0.00000
186 2.2075 -0.00000
187 2.2268 -0.00000
188 2.2637 -0.00000
189 2.3936 -0.00000
190 2.4286 -0.00000
191 2.4480 -0.00000
192 2.4741 -0.00000
193 2.4981 -0.00000
194 2.5315 -0.00000
195 2.5398 -0.00000
196 2.7960 -0.00000
197 2.8005 -0.00000
198 2.8641 -0.00000
199 2.9713 -0.00000
200 3.1340 -0.00000
201 3.1539 -0.00000
202 3.1637 -0.00000
203 3.1825 -0.00000
204 3.1893 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2889 2.00000
2 -25.2258 2.00000
3 -24.6507 2.00000
4 -24.6158 2.00000
5 -21.6742 2.00000
6 -21.5530 2.00000
7 -21.5504 2.00000
8 -21.5199 2.00000
9 -21.5173 2.00000
10 -21.4396 2.00000
11 -21.3985 2.00000
12 -21.0237 2.00000
13 -20.8606 2.00000
14 -20.8588 2.00000
15 -20.8451 2.00000
16 -20.8207 2.00000
17 -20.8182 2.00000
18 -20.7948 2.00000
19 -20.7325 2.00000
20 -20.6635 2.00000
21 -20.6183 2.00000
22 -20.5726 2.00000
23 -15.8269 2.00000
24 -11.8420 2.00000
25 -11.8371 2.00000
26 -11.2120 2.00000
27 -11.2006 2.00000
28 -10.9931 2.00000
29 -10.9464 2.00000
30 -10.8382 2.00000
31 -10.8301 2.00000
32 -10.7557 2.00000
33 -10.6309 2.00000
34 -10.5517 2.00000
35 -10.5193 2.00000
36 -10.3664 2.00000
37 -10.3076 2.00000
38 -10.2992 2.00000
39 -10.2492 2.00000
40 -9.7801 2.00000
41 -9.7246 2.00000
42 -9.6871 2.00000
43 -9.5901 2.00000
44 -9.5594 2.00000
45 -9.4542 2.00000
46 -9.3961 2.00000
47 -9.3928 2.00000
48 -9.3520 2.00000
49 -9.3112 2.00000
50 -8.7326 2.00000
51 -8.6830 2.00000
52 -8.6594 2.00000
53 -8.4682 2.00000
54 -8.4651 2.00000
55 -8.3689 2.00000
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58 -8.0009 2.00000
59 -7.8077 2.00000
60 -7.5526 2.00000
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62 -7.5021 2.00000
63 -7.4505 2.00000
64 -7.3663 2.00000
65 -7.2828 2.00000
66 -7.2039 2.00000
67 -6.9875 2.00000
68 -6.9463 2.00000
69 -6.8705 2.00000
70 -6.8294 2.00000
71 -6.6809 2.00000
72 -6.6423 2.00000
73 -6.5195 2.00000
74 -6.3814 2.00000
75 -6.2437 2.00000
76 -6.0557 2.00000
77 -6.0471 2.00000
78 -5.9961 2.00000
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80 -5.8998 2.00000
81 -5.8735 2.00000
82 -5.8433 2.00000
83 -5.8015 2.00000
84 -5.7373 2.00000
85 -5.6705 2.00000
86 -5.6462 2.00000
87 -5.5511 2.00000
88 -5.4606 2.00000
89 -5.4395 2.00000
90 -5.4190 2.00000
91 -5.3751 2.00000
92 -5.3551 2.00000
93 -5.3173 2.00000
94 -5.2761 2.00000
95 -5.2045 2.00000
96 -5.1673 2.00000
97 -5.0531 2.00000
98 -5.0236 2.00000
99 -4.9991 2.00000
100 -4.9818 2.00000
101 -4.9560 2.00000
102 -4.9144 2.00000
103 -4.9021 2.00000
104 -4.8728 2.00000
105 -4.8617 2.00000
106 -4.7233 2.00000
107 -4.6983 2.00000
108 -4.6715 2.00000
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110 -4.5716 2.00000
111 -4.5170 2.00000
112 -4.4929 2.00000
113 -4.4762 2.00000
114 -4.3644 2.00000
115 -4.3393 2.00000
116 -4.3150 2.00000
117 -4.2888 2.00000
118 -4.2290 2.00000
119 -4.2025 2.00000
120 -4.0905 2.00000
121 -4.0613 2.00000
122 -3.9932 2.00000
123 -3.9847 2.00000
124 -3.9491 2.00000
125 -3.9111 2.00000
126 -3.8552 2.00000
127 -3.8395 2.00000
128 -3.8070 2.00000
129 -3.6936 2.00000
130 -3.6535 2.00000
131 -3.4719 2.00000
132 -3.4205 2.00000
133 -3.3662 2.00000
134 -3.3478 2.00000
135 -3.2649 2.00000
136 -3.2619 2.00000
137 -3.1107 2.00000
138 -3.0954 2.00000
139 -3.0870 2.00000
140 -3.0383 2.00000
141 -2.9104 2.00000
142 -2.8851 2.00000
143 -2.7022 2.00000
144 -2.6404 2.00000
145 -2.5022 2.00000
146 -2.3440 2.00000
147 -2.3370 2.00000
148 -2.2971 2.00000
149 -2.2326 2.00000
150 -2.2152 2.00000
151 -2.1823 2.00000
152 -2.1601 2.00000
153 -2.1365 2.00000
154 -2.0477 2.00000
155 -2.0386 2.00000
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157 -1.9276 2.00000
158 -1.8649 2.00000
159 -1.8537 2.00000
160 -1.7174 2.00000
161 -1.7047 2.00000
162 -1.5525 2.00003
163 -1.0522 1.99132
164 -0.8436 0.63719
165 0.3626 -0.00000
166 0.3799 -0.00000
167 0.8365 -0.00000
168 0.8388 -0.00000
169 1.5382 -0.00000
170 1.5552 -0.00000
171 1.6017 -0.00000
172 1.6101 -0.00000
173 1.6237 -0.00000
174 1.6435 -0.00000
175 1.7721 -0.00000
176 1.7817 -0.00000
177 1.9730 -0.00000
178 1.9886 -0.00000
179 2.1866 -0.00000
180 2.1918 -0.00000
181 2.2389 -0.00000
182 2.2485 -0.00000
183 2.3546 -0.00000
184 2.3612 -0.00000
185 2.3695 -0.00000
186 2.3792 -0.00000
187 2.3970 -0.00000
188 2.4111 -0.00000
189 2.5878 -0.00000
190 2.6005 -0.00000
191 2.6202 -0.00000
192 2.6324 -0.00000
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194 2.8208 -0.00000
195 3.3208 -0.00000
196 3.3264 -0.00000
197 3.4079 -0.00000
198 3.4108 -0.00000
199 3.4845 -0.00000
200 3.4907 -0.00000
201 3.5122 -0.00000
202 3.5157 -0.00000
203 3.6090 -0.00000
204 3.6643 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2908 2.00000
2 -25.2240 2.00000
3 -24.6510 2.00000
4 -24.6160 2.00000
5 -21.6928 2.00000
6 -21.6839 2.00000
7 -21.6744 2.00000
8 -21.5932 2.00000
9 -21.1788 2.00000
10 -21.1783 2.00000
11 -21.1764 2.00000
12 -21.1731 2.00000
13 -21.0240 2.00000
14 -21.0126 2.00000
15 -20.9951 2.00000
16 -20.8619 2.00000
17 -20.7658 2.00000
18 -20.7430 2.00000
19 -20.7182 2.00000
20 -20.6996 2.00000
21 -20.6553 2.00000
22 -20.4397 2.00000
23 -15.8274 2.00000
24 -12.1214 2.00000
25 -12.0911 2.00000
26 -11.4788 2.00000
27 -11.4342 2.00000
28 -10.8469 2.00000
29 -10.7741 2.00000
30 -10.4889 2.00000
31 -10.3768 2.00000
32 -10.3426 2.00000
33 -10.3380 2.00000
34 -10.2765 2.00000
35 -10.1875 2.00000
36 -10.1695 2.00000
37 -10.1553 2.00000
38 -10.1366 2.00000
39 -10.1002 2.00000
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41 -10.0524 2.00000
42 -9.7617 2.00000
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50 -8.8663 2.00000
51 -8.8025 2.00000
52 -8.7871 2.00000
53 -8.7494 2.00000
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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 28791.56970-34248.10816 28232.14248 79.09171 -31.78735 -61.48891
Hartree 33191.94200-27944.92877 32204.60214 48.70224 -19.03985 -45.63817
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -3.7955575 -21.1750538 -19.1151506 -1.4127848 1.6336267 -1.4336815
in kB -2.8912932 -16.1302496 -14.5611035 -1.0761990 1.2444269 -1.0921172
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.260E+02 0.621E+03 0.501E+02 -.497E+02 -.642E+03 -.564E+02 0.237E+02 0.208E+02 0.624E+01 0.602E-04 0.770E-03 -.295E-03
0.262E+02 0.624E+03 -.500E+02 -.501E+02 -.645E+03 0.565E+02 0.239E+02 0.209E+02 -.648E+01 0.468E-04 -.133E-03 -.371E-03
-.320E+01 -.431E+03 0.128E+02 0.261E+02 0.451E+03 -.192E+02 -.229E+02 -.206E+02 0.639E+01 0.412E-04 0.853E-03 0.259E-03
-.264E+02 -.352E+03 -.792E+02 0.600E+02 0.358E+03 0.704E+02 -.337E+02 -.561E+01 0.874E+01 0.371E-03 0.147E-02 -.130E-02
0.263E+02 0.624E+03 0.504E+02 -.501E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.639E+01 0.551E-04 -.197E-03 0.244E-03
0.259E+02 0.619E+03 -.504E+02 -.496E+02 -.640E+03 0.563E+02 0.237E+02 0.206E+02 -.598E+01 0.953E-04 0.786E-03 0.413E-03
0.369E+02 -.304E+03 0.436E+02 -.624E+02 0.302E+03 -.199E+02 0.254E+02 0.154E+01 -.237E+02 -.330E-03 0.199E-02 0.855E-03
-.481E+02 -.440E+03 -.197E+02 0.701E+02 0.461E+03 0.257E+02 -.220E+02 -.214E+02 -.600E+01 -.110E-03 0.125E-02 0.132E-03
0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.621E+01 0.473E-04 0.848E-03 -.305E-03
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.647E+01 0.466E-04 -.159E-03 -.395E-03
-.445E+02 -.452E+03 0.724E+01 0.667E+02 0.473E+03 -.136E+02 -.223E+02 -.212E+02 0.635E+01 -.162E-03 0.749E-03 0.325E-03
0.304E+01 -.201E+03 -.169E+02 -.484E+01 0.196E+03 0.402E+00 0.174E+01 0.462E+01 0.164E+02 -.711E-03 0.281E-02 -.190E-02
0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.644E+03 -.569E+02 0.239E+02 0.209E+02 0.639E+01 0.626E-05 -.228E-03 0.266E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.565E+02 0.237E+02 0.207E+02 -.601E+01 0.686E-05 0.712E-03 0.423E-03
0.399E+02 -.850E+02 0.313E+02 -.450E+02 0.859E+02 -.358E+02 0.508E+01 -.880E+00 0.448E+01 -.697E-04 0.938E-04 -.211E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.838E+00 -.467E+01 0.378E-04 0.145E-03 0.192E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 -.318E-05 -.249E-04 -.255E-04
0.422E+02 -.861E+02 -.279E+02 -.473E+02 0.872E+02 0.323E+02 0.516E+01 -.112E+01 -.440E+01 -.153E-03 0.122E-03 0.176E-03
0.482E+02 -.115E+03 -.894E+01 -.542E+02 0.120E+03 0.749E+01 0.604E+01 -.524E+01 0.148E+01 -.118E-03 0.287E-03 -.229E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.874E+00 -.470E+01 -.709E-04 -.217E-04 -.524E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.877E+00 0.465E+01 0.522E-04 0.139E-03 -.654E-05
-.323E+02 -.121E+03 0.277E+02 0.374E+02 0.128E+03 -.284E+02 -.514E+01 -.622E+01 0.648E+00 -.755E-04 0.237E-03 0.120E-03
0.374E+02 -.825E+02 0.297E+02 -.425E+02 0.834E+02 -.340E+02 0.512E+01 -.948E+00 0.434E+01 -.101E-03 0.160E-03 -.449E-04
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.868E+00 -.467E+01 0.646E-05 0.140E-03 -.186E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 0.223E-04 -.269E-04 -.551E-04
0.351E+02 -.850E+02 -.326E+02 -.402E+02 0.860E+02 0.370E+02 0.506E+01 -.961E+00 -.441E+01 -.494E-04 0.113E-03 0.590E-04
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.869E+00 -.470E+01 0.401E-05 -.307E-04 0.510E-05
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.855E+00 0.466E+01 -.339E-04 0.142E-03 0.578E-04
0.110E+02 -.576E+02 -.758E+01 -.104E+02 0.536E+02 0.651E+01 -.845E+00 0.578E+01 0.141E+01 0.664E-03 -.187E-02 -.876E-03
0.228E+02 -.475E+03 -.350E+02 -.262E+02 0.485E+03 0.381E+02 0.370E+01 -.100E+02 -.347E+01 0.204E-02 0.224E-02 -.235E-02
-.216E+03 -.754E+03 -.758E+02 0.259E+03 0.768E+03 0.694E+02 -.429E+02 -.142E+02 0.643E+01 -.160E-02 0.119E-02 -.233E-02
-.450E+01 -.758E+03 0.353E+03 0.113E+02 0.777E+03 -.399E+03 -.673E+01 -.187E+02 0.455E+02 0.155E-02 0.153E-02 0.304E-02
0.516E+02 -.780E+03 -.334E+03 -.624E+02 0.797E+03 0.377E+03 0.108E+02 -.164E+02 -.441E+02 -.308E-03 0.142E-03 -.271E-02
0.198E+03 -.744E+03 0.384E+02 -.238E+03 0.756E+03 -.304E+02 0.403E+02 -.113E+02 -.792E+01 0.965E-03 0.120E-02 0.570E-03
0.892E+02 -.851E+03 -.123E+03 -.941E+02 0.894E+03 0.131E+03 0.456E+01 -.435E+02 -.779E+01 0.167E-02 -.342E-02 -.241E-02
-.175E+03 -.836E+03 0.226E+03 0.179E+03 0.844E+03 -.230E+03 -.384E+01 -.931E+01 0.453E+01 -.981E-03 -.451E-02 0.190E-02
-----------------------------------------------------------------------------------------------
-.750E+02 0.482E+02 0.200E+02 -.568E-13 -.136E-11 -.284E-13 0.750E+02 -.482E+02 -.200E+02 0.378E-02 0.518E-02 -.551E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50155 7.77919 0.68277 -0.006835 0.022319 0.006112
6.50305 9.75798 4.82185 -0.003102 -0.011743 -0.010510
0.75421 7.77624 2.09374 -0.005234 0.013167 -0.002967
0.75466 9.70861 3.44681 -0.018169 -0.013375 -0.002055
6.56210 13.70334 4.73398 -0.030675 -0.022301 -0.010926
0.78692 13.60858 3.32505 0.087051 0.010008 0.087258
6.51415 11.62277 0.69757 -0.007589 -0.040623 0.000021
6.47695 5.80700 4.79223 0.000946 -0.004490 -0.003235
0.76017 11.61024 2.08755 0.022741 -0.019259 0.006211
0.72870 5.78802 3.40269 0.001223 0.001901 0.001660
2.59046 16.66960 5.65205 -0.204426 -0.075152 -0.243468
6.50513 7.79252 6.11806 0.000167 0.010068 0.002203
6.50853 9.72252 10.17597 -0.007545 -0.043773 -0.005670
0.75894 7.80742 7.51937 -0.006589 -0.017673 -0.022603
0.76142 9.78725 8.80081 -0.006797 -0.021162 0.025184
6.52201 13.62141 10.28714 -0.021122 0.022468 -0.052128
0.77802 13.71825 8.93638 0.042216 -0.092815 -0.018821
6.51361 11.75254 6.09986 -0.004447 -0.003271 -0.006864
6.47635 5.78570 10.21531 0.000358 0.016265 0.002541
0.75914 11.77964 7.51265 -0.011687 0.058892 0.062409
0.73000 5.81030 8.82909 -0.000848 -0.011383 0.010970
2.66882 7.77489 0.68253 0.006998 0.011169 0.013842
2.67253 9.76084 4.81864 0.003729 -0.027503 -0.047684
4.58442 7.77829 2.09396 0.005236 0.018387 -0.005048
4.58943 9.71332 3.44490 0.020715 -0.022637 -0.001471
2.70935 13.67486 4.70383 0.037767 -0.121676 -0.055471
4.65131 13.62940 3.34127 -0.095982 0.034418 0.073363
2.68676 11.60032 0.72469 0.007955 0.011949 -0.023648
2.64490 5.80612 4.79066 0.004254 -0.011300 -0.009543
4.61209 11.62198 2.09526 -0.027773 0.001072 0.046195
4.56079 5.78913 3.40309 0.006012 0.010137 -0.002851
2.67163 7.79510 6.11263 -0.001451 -0.018822 0.020780
2.67494 9.71505 10.17913 0.008091 -0.003120 0.009052
4.58652 7.79879 7.51554 0.008949 -0.004488 -0.012981
4.59074 9.77254 8.80215 0.009059 -0.014330 0.031195
2.68560 13.59213 10.32029 -0.005226 0.034128 -0.068359
4.58581 13.67786 8.92894 -0.053927 0.009247 -0.019592
2.67339 11.74226 6.10679 0.009136 0.104335 -0.033683
2.64433 5.78442 10.21657 0.003614 -0.004119 0.000126
4.59322 11.75608 7.50427 0.022092 0.062275 0.037119
4.55981 5.80624 8.82909 0.002647 -0.012550 0.008971
4.62746 16.71655 7.99853 0.242838 -0.079676 0.114397
2.70082 15.02873 5.63613 0.096575 0.105700 0.001545
0.85073 14.93552 2.29601 -0.029934 -0.000956 -0.017851
2.56038 4.50832 5.86485 -0.002414 0.004488 0.005698
0.64218 4.47983 2.34068 0.003914 0.005171 0.002258
2.78026 14.91353 0.51536 -0.000028 0.001076 0.025072
0.95308 15.15939 8.15217 -0.102021 0.136088 -0.028110
2.55905 4.47969 0.44523 0.001077 -0.000179 -0.002265
0.64489 4.52173 7.74397 -0.001029 0.003441 -0.004061
6.54907 15.03281 5.71428 -0.050027 -0.019439 0.003358
4.70801 14.94177 2.29532 0.002891 -0.002531 -0.023039
6.39085 4.51005 5.86740 0.002213 0.002403 0.000980
4.47601 4.48144 2.34032 0.002864 0.008903 0.004337
6.60373 14.94284 0.48470 -0.017407 0.013993 0.034396
4.55196 15.07292 8.05370 -0.060009 0.166498 -0.109143
6.39089 4.48085 0.44423 0.005208 0.012521 -0.006803
4.47594 4.51599 7.74586 -0.000688 0.003341 -0.001472
0.08610 15.02964 1.64135 -0.000132 0.033479 -0.003200
7.15136 4.42363 6.51890 0.003702 -0.002501 0.000861
1.40076 4.38769 1.68926 0.002205 -0.000533 0.002411
2.00862 15.04182 1.15412 0.016657 -0.003758 -0.005669
0.20265 15.76722 7.98588 0.049319 -0.076964 0.028072
7.14946 4.38996 1.09613 -0.001000 -0.000504 -0.003331
1.40628 4.42965 7.09421 0.003758 0.001785 0.001277
7.18741 15.76945 5.61075 0.009289 0.027795 -0.029260
3.93109 15.04566 1.65394 0.023359 -0.005772 0.033831
3.32059 4.41785 6.51586 0.003591 0.005183 -0.000394
5.23425 4.39123 1.68807 -0.001031 -0.002714 0.003277
5.83620 15.04934 1.13623 0.013610 0.018844 -0.000236
3.31767 4.38969 1.09701 0.000330 -0.001599 -0.003015
5.23701 4.42704 7.09509 0.002462 -0.000422 0.002795
3.32634 18.90381 7.10139 -0.263905 1.812368 0.344795
3.61232 17.36722 6.80066 0.328698 0.182103 -0.315723
6.17297 17.08489 7.79994 0.101675 0.010279 -0.044440
2.78517 17.19353 4.17281 0.106540 -0.006825 -0.288588
4.27217 17.21833 9.47337 -0.092478 0.060441 -0.181168
1.01567 16.93268 5.92743 0.091401 0.113112 0.110707
3.18820 19.87676 7.32476 -0.368092 -0.891819 0.397907
4.50002 18.78875 5.64368 0.084488 -1.467460 0.164153
-----------------------------------------------------------------------------------
total drift: 0.001365 0.038832 -0.017099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4309175192 eV
energy without entropy= -444.4077341368 energy(sigma->0) = -444.42318973
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.922 0.056 1.703
2 0.723 0.925 0.061 1.710
3 0.725 0.924 0.057 1.705
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.166 1.794
6 0.710 0.927 0.153 1.790
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.626 0.951 0.483 2.060
12 0.725 0.925 0.057 1.707
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.724 0.923 0.060 1.707
16 0.711 0.927 0.153 1.790
17 0.705 0.923 0.166 1.794
18 0.725 0.920 0.056 1.701
19 0.706 0.916 0.149 1.771
20 0.726 0.915 0.055 1.697
21 0.706 0.915 0.149 1.770
22 0.725 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.725 0.923 0.056 1.704
25 0.723 0.930 0.062 1.716
26 0.705 0.914 0.168 1.787
27 0.711 0.920 0.152 1.782
28 0.726 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.939 0.059 1.723
31 0.706 0.916 0.149 1.771
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 0.710 0.929 0.153 1.791
37 0.704 0.915 0.167 1.786
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.945 0.480 2.049
43 1.238 2.969 0.005 4.212
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.245 2.942 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
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 2.967 0.005 4.209
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 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.126 0.006 0.000 0.133
74 0.999 2.081 0.007 3.086
75 1.473 3.754 0.005 5.232
76 1.475 3.752 0.006 5.234
77 1.475 3.747 0.006 5.228
78 1.472 3.755 0.005 5.231
79 1.471 3.735 0.006 5.212
80 1.498 3.571 0.001 5.070
--------------------------------------------------
tot 61.81 110.35 5.01 177.17
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 799.932
User time (sec): 798.116
System time (sec): 1.816
Elapsed time (sec): 799.966
Maximum memory used (kb): 1578092.
Average memory used (kb): N/A
Minor page faults: 180148
Major page faults: 0
Voluntary context switches: 8399