iterations/neb0_image04_iter51_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 19:37:36
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 24 2.38 3 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 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.523- 76 1.59 78 1.62 43 1.65 74 1.68
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 1 2.36 35 2.36 15 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- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.101 0.542 0.823- 48 1.65 36 2.35 16 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 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- 18 2.38 15 2.38 38 2.38 17 2.39
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 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.37
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.37 40 2.38
38 0.349 0.464 0.563- 23 2.37 26 2.37 40 2.38 20 2.38
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 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.603 0.660 0.740- 77 1.60 75 1.60 56 1.65 74 1.69
43 0.354 0.593 0.521- 26 1.64 11 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.127 0.599 0.753- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 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 0.595 0.595 0.743- 37 1.64 42 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 0.012 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 0.030 0.623 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
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 0.437 0.746 0.654- 79 1.01
74 0.467 0.685 0.631- 11 1.68 42 1.69
75 0.804 0.675 0.721- 42 1.60
76 0.361 0.679 0.386- 11 1.59
77 0.557 0.680 0.876- 42 1.60
78 0.131 0.668 0.550- 11 1.62
79 0.415 0.784 0.678- 73 1.01
80 0.594 0.745 0.511-
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)
0.848344560 0.307072020 0.063009040
0.848812630 0.385148890 0.444751910
0.098317120 0.307007290 0.193033190
0.098587090 0.383168120 0.317910170
0.855810660 0.541163080 0.436721240
0.103692730 0.537482960 0.307409750
0.849719430 0.458714770 0.064507490
0.845030650 0.229288820 0.442203350
0.099575600 0.458456500 0.193118540
0.094887760 0.228541470 0.313902800
0.336982780 0.658290910 0.522887620
0.848751940 0.307663800 0.564501920
0.849101810 0.383593480 0.938993970
0.098814910 0.308167480 0.693804580
0.099470270 0.386422310 0.812278210
0.849915660 0.537699870 0.948586150
0.101224720 0.541623290 0.823453280
0.850078660 0.464025180 0.562654770
0.844988880 0.228471090 0.942732690
0.099210110 0.465359580 0.693418900
0.095088410 0.229339660 0.814847350
0.348310760 0.307053250 0.063014660
0.348700350 0.385372590 0.444664820
0.598300880 0.307024550 0.192950710
0.598909060 0.383186180 0.317904840
0.354196470 0.539910360 0.433981290
0.605884730 0.538314520 0.308372030
0.350215920 0.458208110 0.066273010
0.345007720 0.229117390 0.442039460
0.600783740 0.458843250 0.194043620
0.595058540 0.228622860 0.313930110
0.348532930 0.307660660 0.564169630
0.349345980 0.383610190 0.939410480
0.598502920 0.307917020 0.693556010
0.599010550 0.385894240 0.812236970
0.349021190 0.536697920 0.951465930
0.596731930 0.539960870 0.823441710
0.349051380 0.464124860 0.562861930
0.345030500 0.228440390 0.942801580
0.599455130 0.464424890 0.692472590
0.594995480 0.229226570 0.814768520
0.602843590 0.660137840 0.739979740
0.353827810 0.593153430 0.520543920
0.111421710 0.589595960 0.211646890
0.333986460 0.177896120 0.541199150
0.083670970 0.176897450 0.215941770
0.362478630 0.588661270 0.046963080
0.127303440 0.598806040 0.752636730
0.333796840 0.176933140 0.041110690
0.083998040 0.178548790 0.714497820
0.854001100 0.593813480 0.526403690
0.614349870 0.589787820 0.211174660
0.833813950 0.178119070 0.541474670
0.583971780 0.177019810 0.215880960
0.861626130 0.589555340 0.044862840
0.595189950 0.595016300 0.743438890
0.833904680 0.176969130 0.041046050
0.583898790 0.178346730 0.714702210
0.011666940 0.593478530 0.151324250
0.933111610 0.174694310 0.601562860
0.182704750 0.173273880 0.155863400
0.262378740 0.593820670 0.106251780
0.030315250 0.622604650 0.734614130
0.932899320 0.173373190 0.101184110
0.183430400 0.174922250 0.654576520
0.940598160 0.622231180 0.519721260
0.513111800 0.593968600 0.152142900
0.433183190 0.174397520 0.601322450
0.682938630 0.173416350 0.155740300
0.761815460 0.594185440 0.105070790
0.432822460 0.173352270 0.101209360
0.683258020 0.174834030 0.654680920
0.436542830 0.745734550 0.654282670
0.467100050 0.685005730 0.631245530
0.804365850 0.674650940 0.720556250
0.361008970 0.679160810 0.385845970
0.557204560 0.680161080 0.875898390
0.131347300 0.668485010 0.549545990
0.415163970 0.783800550 0.677621130
0.593538150 0.745313770 0.511399820
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)
0.84834456 0.30707202 0.06300904
0.84881263 0.38514889 0.44475191
0.09831712 0.30700729 0.19303319
0.09858709 0.38316812 0.31791017
0.85581066 0.54116308 0.43672124
0.10369273 0.53748296 0.30740975
0.84971943 0.45871477 0.06450749
0.84503065 0.22928882 0.44220335
0.09957560 0.45845650 0.19311854
0.09488776 0.22854147 0.31390280
0.33698278 0.65829091 0.52288762
0.84875194 0.30766380 0.56450192
0.84910181 0.38359348 0.93899397
0.09881491 0.30816748 0.69380458
0.09947027 0.38642231 0.81227821
0.84991566 0.53769987 0.94858615
0.10122472 0.54162329 0.82345328
0.85007866 0.46402518 0.56265477
0.84498888 0.22847109 0.94273269
0.09921011 0.46535958 0.69341890
0.09508841 0.22933966 0.81484735
0.34831076 0.30705325 0.06301466
0.34870035 0.38537259 0.44466482
0.59830088 0.30702455 0.19295071
0.59890906 0.38318618 0.31790484
0.35419647 0.53991036 0.43398129
0.60588473 0.53831452 0.30837203
0.35021592 0.45820811 0.06627301
0.34500772 0.22911739 0.44203946
0.60078374 0.45884325 0.19404362
0.59505854 0.22862286 0.31393011
0.34853293 0.30766066 0.56416963
0.34934598 0.38361019 0.93941048
0.59850292 0.30791702 0.69355601
0.59901055 0.38589424 0.81223697
0.34902119 0.53669792 0.95146593
0.59673193 0.53996087 0.82344171
0.34905138 0.46412486 0.56286193
0.34503050 0.22844039 0.94280158
0.59945513 0.46442489 0.69247259
0.59499548 0.22922657 0.81476852
0.60284359 0.66013784 0.73997974
0.35382781 0.59315343 0.52054392
0.11142171 0.58959596 0.21164689
0.33398646 0.17789612 0.54119915
0.08367097 0.17689745 0.21594177
0.36247863 0.58866127 0.04696308
0.12730344 0.59880604 0.75263673
0.33379684 0.17693314 0.04111069
0.08399804 0.17854879 0.71449782
0.85400110 0.59381348 0.52640369
0.61434987 0.58978782 0.21117466
0.83381395 0.17811907 0.54147467
0.58397178 0.17701981 0.21588096
0.86162613 0.58955534 0.04486284
0.59518995 0.59501630 0.74343889
0.83390468 0.17696913 0.04104605
0.58389879 0.17834673 0.71470221
0.01166694 0.59347853 0.15132425
0.93311161 0.17469431 0.60156286
0.18270475 0.17327388 0.15586340
0.26237874 0.59382067 0.10625178
0.03031525 0.62260465 0.73461413
0.93289932 0.17337319 0.10118411
0.18343040 0.17492225 0.65457652
0.94059816 0.62223118 0.51972126
0.51311180 0.59396860 0.15214290
0.43318319 0.17439752 0.60132245
0.68293863 0.17341635 0.15574030
0.76181546 0.59418544 0.10507079
0.43282246 0.17335227 0.10120936
0.68325802 0.17483403 0.65468092
0.43654283 0.74573455 0.65428267
0.46710005 0.68500573 0.63124553
0.80436585 0.67465094 0.72055625
0.36100897 0.67916081 0.38584597
0.55720456 0.68016108 0.87589839
0.13134730 0.66848501 0.54954599
0.41516397 0.78380055 0.67762113
0.59353815 0.74531377 0.51139982
position of ions in cartesian coordinates (Angst):
6.50094920 7.77696739 0.68284535
6.50453606 9.75435782 4.81989208
0.75341392 7.77532803 2.09195087
0.75548273 9.70419244 3.44527517
6.55816267 13.70560440 4.73286163
0.79460776 13.61240094 3.33147939
6.51148496 11.61750201 0.69908444
6.47555437 5.80701451 4.79227268
0.76305778 11.61096101 2.09287583
0.72713439 5.78808698 3.40184626
2.58233274 16.67200724 5.66666909
6.50407099 7.79195493 6.11765408
6.50675208 9.71496519 10.17612179
0.75722854 7.80471123 7.51894062
0.76225063 9.78660871 8.80287015
6.51298869 13.61789445 10.28007474
0.77569515 13.71725977 8.92397729
6.51423778 11.75199451 6.09763603
6.47523429 5.78630452 10.21663927
0.76025699 11.78578979 7.51476091
0.72867199 5.80830210 8.83071259
2.66914018 7.77649202 0.68290625
2.67212565 9.76002329 4.81894827
4.58483947 7.77576516 2.09105701
4.58950002 9.70464983 3.44521741
2.71424297 13.67387776 4.70316807
4.64295527 13.63346120 3.34190787
2.68373962 11.60467024 0.71821784
2.64382866 5.80267284 4.79049656
4.60386588 11.62075592 2.10290116
4.55999310 5.79014828 3.40214222
2.67084270 7.79187541 6.11405296
2.67707318 9.71538839 10.18063562
4.58638773 7.79836803 7.51624680
4.59027775 9.77323470 8.80242323
2.67458428 13.59251886 10.31128366
4.57281645 13.67515699 8.92385191
2.67481563 11.75451903 6.09988108
2.64400322 5.78552701 10.21738585
4.59368461 11.76211765 7.50450550
4.55950986 5.80543796 8.82985829
4.61965071 16.71878296 8.01935284
2.71141789 15.02232240 5.64126980
0.85383571 14.93222520 2.29367238
2.55937164 4.50543271 5.86511590
0.64117901 4.48014020 2.34021711
2.77770999 14.90855306 0.50895111
0.97553899 15.16548153 8.15651993
2.55791856 4.48104409 0.44552724
0.64368538 4.52196237 7.74319864
6.54429583 15.03903896 5.70477365
4.70782449 14.93708429 2.28855470
6.38959968 4.51107919 5.86810178
4.47503415 4.48323911 2.33955809
6.60272720 14.93119645 0.48619026
4.56100011 15.06950182 8.05684055
6.39029495 4.48195558 0.44482672
4.47447482 4.51684495 7.74541367
0.08940493 15.03055595 1.63994024
7.15052758 4.42434303 6.51929312
1.40008477 4.38836894 1.68913219
2.01063452 15.03922105 1.15147817
0.23230879 15.76820989 7.96120433
7.14890078 4.39088408 1.09655851
1.40564550 4.43011589 7.09381594
7.20789776 15.75875131 5.63235442
3.93202703 15.04296756 1.64881216
3.31952610 4.41682647 6.51668773
5.23342702 4.39197716 1.68779812
5.83786805 15.04845929 1.13867947
3.31676179 4.39035426 1.09683215
5.23587453 4.42788161 7.09494735
3.34527136 18.88662236 7.09063141
3.57943439 17.34859212 6.84097193
6.16393595 17.08634464 7.80885543
2.76644784 17.20056251 4.18151310
4.26991426 17.22589554 9.49233859
1.00652749 16.93018506 5.95557278
3.18144302 19.85068949 7.34355637
4.54834220 18.87596560 5.54217281
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2358
Maximum index for augmentation-charges 4214 (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) : 0.2088196E+04 (-0.1161024E+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 = 22693.69674137
-Hartree energ DENC = -36875.40816633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53192246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00319134
eigenvalues EBANDS = -539.71528167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.19576005 eV
energy without entropy = 2088.19256871 energy(sigma->0) = 2088.19469627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229582E+04 (-0.2138988E+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 = 22693.69674137
-Hartree energ DENC = -36875.40816633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53192246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00907202
eigenvalues EBANDS = -2769.28455957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.38578121 eV
energy without entropy = -141.37670918 energy(sigma->0) = -141.38275720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3244809E+03 (-0.3210311E+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 = 22693.69674137
-Hartree energ DENC = -36875.40816633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53192246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03250673
eigenvalues EBANDS = -3093.74200788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.86666423 eV
energy without entropy = -465.83415750 energy(sigma->0) = -465.85582865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1234478E+02 (-0.1229527E+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 = 22693.69674137
-Hartree energ DENC = -36875.40816633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53192246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03136797
eigenvalues EBANDS = -3106.08792439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.21144197 eV
energy without entropy = -478.18007400 energy(sigma->0) = -478.20098598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4637155E+00 (-0.4634698E+00)
number of electron 325.9999818 magnetization
augmentation part 12.2446510 magnetization
Broyden mixing:
rms(total) = 0.42959E+01 rms(broyden)= 0.42926E+01
rms(prec ) = 0.44923E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -36875.40816633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53192246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03141320
eigenvalues EBANDS = -3106.55159466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.67515749 eV
energy without entropy = -478.64374428 energy(sigma->0) = -478.66468642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3082829E+02 (-0.1465865E+02)
number of electron 325.9999823 magnetization
augmentation part 8.4413122 magnetization
Broyden mixing:
rms(total) = 0.38053E+01 rms(broyden)= 0.38031E+01
rms(prec ) = 0.40947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
0.5901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37272.29287261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18419610
PAW double counting = 19927.65693572 -19258.87520511
entropy T*S EENTRO = -0.01484622
eigenvalues EBANDS = -2699.08368890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.84686544 eV
energy without entropy = -447.83201922 energy(sigma->0) = -447.84191670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6447575E+01 (-0.2853966E+02)
number of electron 325.9999848 magnetization
augmentation part 9.4282074 magnetization
Broyden mixing:
rms(total) = 0.20873E+01 rms(broyden)= 0.20845E+01
rms(prec ) = 0.22054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7788
1.1568 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37302.35672407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07677029
PAW double counting = 23993.27671590 -23323.22667695
entropy T*S EENTRO = -0.02904810
eigenvalues EBANDS = -2676.61409262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.29443997 eV
energy without entropy = -454.26539187 energy(sigma->0) = -454.28475727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6091436E+01 (-0.8801506E+00)
number of electron 325.9999848 magnetization
augmentation part 9.5015017 magnetization
Broyden mixing:
rms(total) = 0.12843E+01 rms(broyden)= 0.12841E+01
rms(prec ) = 0.13943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
0.4550 0.9590 2.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37344.99708433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37109874
PAW double counting = 29219.85400727 -28550.38089319
entropy T*S EENTRO = 0.00945682
eigenvalues EBANDS = -2631.63820504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.20300416 eV
energy without entropy = -448.21246098 energy(sigma->0) = -448.20615644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1888750E+01 (-0.2403915E+01)
number of electron 325.9999842 magnetization
augmentation part 8.9451320 magnetization
Broyden mixing:
rms(total) = 0.95685E+00 rms(broyden)= 0.95159E+00
rms(prec ) = 0.10243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
2.0545 0.9913 0.4323 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37371.77836628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43022846
PAW double counting = 35060.85633190 -34392.45177128
entropy T*S EENTRO = 0.01540615
eigenvalues EBANDS = -2607.96469829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.31425376 eV
energy without entropy = -446.32965991 energy(sigma->0) = -446.31938914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7167078E+00 (-0.4818999E+00)
number of electron 325.9999841 magnetization
augmentation part 8.8846697 magnetization
Broyden mixing:
rms(total) = 0.10423E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.11058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8452
1.9867 0.9847 0.4441 0.4052 0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37373.18446365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54139319
PAW double counting = 35237.08152697 -34568.48792800
entropy T*S EENTRO = 0.01919133
eigenvalues EBANDS = -2606.14588141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59754600 eV
energy without entropy = -445.61673733 energy(sigma->0) = -445.60394311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.7647787E+00 (-0.8410361E-01)
number of electron 325.9999841 magnetization
augmentation part 9.0033223 magnetization
Broyden mixing:
rms(total) = 0.71162E+00 rms(broyden)= 0.71120E+00
rms(prec ) = 0.77227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8663
1.8377 0.9600 0.8097 0.8097 0.4605 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37371.67228146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.16893050
PAW double counting = 34803.00918599 -34134.15371144
entropy T*S EENTRO = 0.01826665
eigenvalues EBANDS = -2606.78177313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83276731 eV
energy without entropy = -444.85103397 energy(sigma->0) = -444.83885620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.5558820E-01 (-0.8262199E+00)
number of electron 325.9999847 magnetization
augmentation part 9.4608111 magnetization
Broyden mixing:
rms(total) = 0.69763E+00 rms(broyden)= 0.69133E+00
rms(prec ) = 0.80786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8994
2.1771 0.9329 0.9329 0.7607 0.7607 0.4497 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37370.47673282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.69228890
PAW double counting = 34056.92447777 -33387.69955788
entropy T*S EENTRO = -0.01500417
eigenvalues EBANDS = -2607.89244290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88835552 eV
energy without entropy = -444.87335134 energy(sigma->0) = -444.88335413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2002666E+00 (-0.1006755E+00)
number of electron 325.9999842 magnetization
augmentation part 8.9498968 magnetization
Broyden mixing:
rms(total) = 0.73625E+00 rms(broyden)= 0.73025E+00
rms(prec ) = 0.78787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
2.2232 1.0250 1.0250 0.6724 0.6724 0.6226 0.4095 0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37374.11466935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04402770
PAW double counting = 35053.17407865 -34384.02834762
entropy T*S EENTRO = 0.02068874
eigenvalues EBANDS = -2605.36248258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68808888 eV
energy without entropy = -444.70877762 energy(sigma->0) = -444.69498513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4706894E+00 (-0.1473013E+00)
number of electron 325.9999838 magnetization
augmentation part 9.0636932 magnetization
Broyden mixing:
rms(total) = 0.30172E+00 rms(broyden)= 0.29612E+00
rms(prec ) = 0.31543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7801
2.1998 1.0129 1.0129 0.7298 0.6331 0.6331 0.4112 0.3003 0.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37373.67068963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03361696
PAW double counting = 34784.33622895 -34114.95763627
entropy T*S EENTRO = -0.07885818
eigenvalues EBANDS = -2605.45867686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21739946 eV
energy without entropy = -444.13854127 energy(sigma->0) = -444.19111339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.8211098E-02 (-0.1428768E-01)
number of electron 325.9999842 magnetization
augmentation part 9.1436069 magnetization
Broyden mixing:
rms(total) = 0.11184E+00 rms(broyden)= 0.11054E+00
rms(prec ) = 0.11691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
2.0547 2.0547 0.9132 0.9132 0.6821 0.6821 0.5621 0.3969 0.2972 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37373.47514240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94819780
PAW double counting = 34762.90615885 -34093.50100212
entropy T*S EENTRO = -0.05661100
eigenvalues EBANDS = -2605.62582726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22561055 eV
energy without entropy = -444.16899955 energy(sigma->0) = -444.20674022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2693599E+00 (-0.1680748E+00)
number of electron 325.9999845 magnetization
augmentation part 9.4332326 magnetization
Broyden mixing:
rms(total) = 0.71433E+00 rms(broyden)= 0.71196E+00
rms(prec ) = 0.80147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9234
2.3854 2.3854 0.9363 0.9363 0.9715 0.7173 0.4769 0.4769 0.4417 0.3021
0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37369.62676580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78760894
PAW double counting = 34486.93843496 -33817.37649927
entropy T*S EENTRO = -0.00428263
eigenvalues EBANDS = -2609.79208218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49497041 eV
energy without entropy = -444.49068778 energy(sigma->0) = -444.49354287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2825916E+00 (-0.2664621E-01)
number of electron 325.9999840 magnetization
augmentation part 9.2120285 magnetization
Broyden mixing:
rms(total) = 0.33897E+00 rms(broyden)= 0.33807E+00
rms(prec ) = 0.36060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9070
2.1689 2.1689 1.4745 0.9847 0.9847 0.7499 0.4948 0.4948 0.4647 0.4647
0.3031 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37366.23180446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95467088
PAW double counting = 34531.72153031 -33862.13595409
entropy T*S EENTRO = -0.08528552
eigenvalues EBANDS = -2613.01415147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21237878 eV
energy without entropy = -444.12709326 energy(sigma->0) = -444.18395027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2470514E-01 (-0.5318618E-01)
number of electron 325.9999843 magnetization
augmentation part 9.1333830 magnetization
Broyden mixing:
rms(total) = 0.20139E+00 rms(broyden)= 0.19375E+00
rms(prec ) = 0.21344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8825
2.5424 1.4211 1.4211 0.9928 0.9928 0.8729 0.8729 0.4582 0.4582 0.5742
0.4321 0.3027 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37367.44689204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10759391
PAW double counting = 34763.56214199 -34094.06671222
entropy T*S EENTRO = -0.01795964
eigenvalues EBANDS = -2611.95387149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23708392 eV
energy without entropy = -444.21912428 energy(sigma->0) = -444.23109737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2433375E-01 (-0.2914136E-02)
number of electron 325.9999841 magnetization
augmentation part 9.1138151 magnetization
Broyden mixing:
rms(total) = 0.14500E+00 rms(broyden)= 0.14484E+00
rms(prec ) = 0.16508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8608
2.5262 1.5220 1.5220 0.9008 0.9008 0.9765 0.9765 0.4748 0.4748 0.6029
0.4274 0.3039 0.3122 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37368.14434840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15535161
PAW double counting = 34798.21431925 -34128.71606372
entropy T*S EENTRO = -0.04776058
eigenvalues EBANDS = -2611.30153140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26141766 eV
energy without entropy = -444.21365709 energy(sigma->0) = -444.24549747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7877601E-02 (-0.1398631E-02)
number of electron 325.9999841 magnetization
augmentation part 9.1209708 magnetization
Broyden mixing:
rms(total) = 0.11076E+00 rms(broyden)= 0.11069E+00
rms(prec ) = 0.12664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
2.5537 1.9582 1.9582 0.8943 0.8943 0.8472 0.6315 0.6315 0.6646 0.6646
0.4739 0.4739 0.4343 0.3025 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37368.53860692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15846946
PAW double counting = 34808.34547371 -34138.84896611
entropy T*S EENTRO = -0.05042800
eigenvalues EBANDS = -2610.89809777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25354006 eV
energy without entropy = -444.20311206 energy(sigma->0) = -444.23673073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2640438E-02 (-0.4405358E-03)
number of electron 325.9999842 magnetization
augmentation part 9.1349559 magnetization
Broyden mixing:
rms(total) = 0.10230E+00 rms(broyden)= 0.10215E+00
rms(prec ) = 0.11604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9246
2.5352 1.9745 1.9745 1.0601 1.0601 0.8303 0.8303 0.8412 0.8412 0.4755
0.4755 0.5065 0.5065 0.4498 0.3026 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37368.22558658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15950980
PAW double counting = 34812.44182346 -34142.94023705
entropy T*S EENTRO = -0.03979051
eigenvalues EBANDS = -2611.23051519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25618050 eV
energy without entropy = -444.21638999 energy(sigma->0) = -444.24291700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4964807E-02 (-0.1408375E-02)
number of electron 325.9999842 magnetization
augmentation part 9.1593038 magnetization
Broyden mixing:
rms(total) = 0.37487E-01 rms(broyden)= 0.37129E-01
rms(prec ) = 0.42759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
2.6505 2.4369 2.4369 1.0839 1.0839 0.9705 0.9705 0.8443 0.8443 0.4831
0.4831 0.6141 0.6141 0.5658 0.4406 0.3026 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37367.73985342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13285514
PAW double counting = 34769.77160873 -34100.25195444
entropy T*S EENTRO = -0.05095290
eigenvalues EBANDS = -2611.69153438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25121569 eV
energy without entropy = -444.20026279 energy(sigma->0) = -444.23423139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.5909500E-02 (-0.1347893E-02)
number of electron 325.9999843 magnetization
augmentation part 9.1902037 magnetization
Broyden mixing:
rms(total) = 0.27644E-01 rms(broyden)= 0.27172E-01
rms(prec ) = 0.32195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
2.9162 2.4338 2.4338 1.2591 1.2591 0.9450 0.9450 0.8546 0.8546 0.7525
0.7525 0.4823 0.4823 0.5430 0.5430 0.4406 0.3026 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37367.81326213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13081721
PAW double counting = 34766.84456149 -34097.31741592
entropy T*S EENTRO = -0.05602096
eigenvalues EBANDS = -2611.62442046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25712519 eV
energy without entropy = -444.20110423 energy(sigma->0) = -444.23845154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1755122E-02 (-0.2566749E-03)
number of electron 325.9999843 magnetization
augmentation part 9.1905688 magnetization
Broyden mixing:
rms(total) = 0.27186E-01 rms(broyden)= 0.27151E-01
rms(prec ) = 0.31271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
3.0007 2.4697 2.4697 1.3044 1.3044 0.9550 0.9550 0.9143 0.7579 0.7579
0.4825 0.4825 0.6322 0.5627 0.5627 0.3026 0.5121 0.4409 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37367.72733692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14289084
PAW double counting = 34775.70594187 -34106.17866510
entropy T*S EENTRO = -0.05319766
eigenvalues EBANDS = -2611.72712891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25888032 eV
energy without entropy = -444.20568266 energy(sigma->0) = -444.24114776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4270101E-03 (-0.2092143E-04)
number of electron 325.9999843 magnetization
augmentation part 9.1923700 magnetization
Broyden mixing:
rms(total) = 0.30459E-01 rms(broyden)= 0.30453E-01
rms(prec ) = 0.35259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
3.3203 2.5380 2.5380 1.2617 1.2617 1.1540 1.1540 0.9497 0.9497 0.9541
0.9541 0.6882 0.6882 0.4824 0.4824 0.5472 0.5472 0.4406 0.3026 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37367.61887125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14208484
PAW double counting = 34777.03029970 -34107.50418685
entropy T*S EENTRO = -0.05440571
eigenvalues EBANDS = -2611.83284363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25930733 eV
energy without entropy = -444.20490162 energy(sigma->0) = -444.24117209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.7116442E-03 (-0.9124405E-04)
number of electron 325.9999843 magnetization
augmentation part 9.1835004 magnetization
Broyden mixing:
rms(total) = 0.12567E-01 rms(broyden)= 0.12502E-01
rms(prec ) = 0.14654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
4.0851 2.5484 2.1836 1.4549 1.4549 1.1831 1.1831 0.9444 0.9444 1.0498
0.7376 0.7376 0.4824 0.4824 0.6805 0.6805 0.5565 0.5565 0.4406 0.3026
0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37367.19407372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14291222
PAW double counting = 34776.78673015 -34107.26235076
entropy T*S EENTRO = -0.05412901
eigenvalues EBANDS = -2612.25772342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26001897 eV
energy without entropy = -444.20588996 energy(sigma->0) = -444.24197597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5769544E-03 (-0.3397191E-04)
number of electron 325.9999843 magnetization
augmentation part 9.1830225 magnetization
Broyden mixing:
rms(total) = 0.10323E-01 rms(broyden)= 0.10313E-01
rms(prec ) = 0.11903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
4.1073 2.5454 1.8956 1.4925 1.4925 1.2443 1.0627 1.0627 0.9383 0.9383
0.9260 0.6797 0.6797 0.4824 0.4824 0.6500 0.6500 0.5499 0.5499 0.4406
0.3026 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37366.99745865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13991150
PAW double counting = 34775.60103918 -34106.07663100
entropy T*S EENTRO = -0.05382395
eigenvalues EBANDS = -2612.45224857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26059592 eV
energy without entropy = -444.20677197 energy(sigma->0) = -444.24265461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1914040E-03 (-0.5693989E-05)
number of electron 325.9999843 magnetization
augmentation part 9.1825471 magnetization
Broyden mixing:
rms(total) = 0.98789E-02 rms(broyden)= 0.98547E-02
rms(prec ) = 0.11480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0862
4.3910 2.5658 1.7917 1.7917 1.5519 1.5519 0.9458 0.9458 0.9475 0.9475
0.8416 0.8416 0.8667 0.4824 0.4824 0.6808 0.6808 0.6969 0.5528 0.5528
0.4406 0.3026 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37366.91281689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14043351
PAW double counting = 34774.99149709 -34105.46675181
entropy T*S EENTRO = -0.05489416
eigenvalues EBANDS = -2612.53687064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26078733 eV
energy without entropy = -444.20589317 energy(sigma->0) = -444.24248928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2915068E-03 (-0.1769647E-04)
number of electron 325.9999842 magnetization
augmentation part 9.1798153 magnetization
Broyden mixing:
rms(total) = 0.67958E-02 rms(broyden)= 0.67756E-02
rms(prec ) = 0.75025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
4.7890 2.6601 2.0953 2.0953 1.7545 1.7545 1.0564 1.0564 0.9241 0.9241
0.8458 0.8458 0.7531 0.7531 0.7992 0.4824 0.4824 0.6853 0.6853 0.5537
0.5537 0.4406 0.3026 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37366.75826516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14223068
PAW double counting = 34776.60986426 -34107.08533425
entropy T*S EENTRO = -0.05499617
eigenvalues EBANDS = -2612.69319376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26107883 eV
energy without entropy = -444.20608266 energy(sigma->0) = -444.24274678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2429562E-03 (-0.3392329E-05)
number of electron 325.9999842 magnetization
augmentation part 9.1791822 magnetization
Broyden mixing:
rms(total) = 0.72836E-02 rms(broyden)= 0.72758E-02
rms(prec ) = 0.78447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
5.9995 2.7469 2.2167 2.2167 1.7221 1.7221 1.0062 1.0062 0.9044 0.9044
1.1094 0.9062 0.9062 0.8002 0.8002 0.4824 0.4824 0.7695 0.6751 0.6751
0.3026 0.4406 0.5527 0.5527 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37366.59504338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13905531
PAW double counting = 34774.07239249 -34104.54786985
entropy T*S EENTRO = -0.05528086
eigenvalues EBANDS = -2612.85319107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26132179 eV
energy without entropy = -444.20604093 energy(sigma->0) = -444.24289484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1140841E-03 (-0.9684038E-05)
number of electron 325.9999842 magnetization
augmentation part 9.1768500 magnetization
Broyden mixing:
rms(total) = 0.23362E-02 rms(broyden)= 0.22524E-02
rms(prec ) = 0.25288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
6.2027 2.7848 2.0684 2.0684 1.8674 1.8674 1.0980 1.0980 0.9887 0.9887
0.9838 0.9838 1.0402 0.7761 0.7761 0.7510 0.7510 0.4824 0.4824 0.6750
0.6750 0.5534 0.5534 0.4406 0.3026 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37366.52022638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14029252
PAW double counting = 34775.94183021 -34106.41895945
entropy T*S EENTRO = -0.05418347
eigenvalues EBANDS = -2612.92880489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26143588 eV
energy without entropy = -444.20725241 energy(sigma->0) = -444.24337472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4816366E-04 (-0.3593747E-05)
number of electron 325.9999842 magnetization
augmentation part 9.1776483 magnetization
Broyden mixing:
rms(total) = 0.11995E-02 rms(broyden)= 0.11957E-02
rms(prec ) = 0.12589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
6.6041 2.9280 2.1701 2.1701 2.0207 2.0207 1.1723 1.1723 1.0363 1.0363
0.9645 0.9645 0.9702 0.8306 0.8306 0.7591 0.7591 0.4824 0.4824 0.7350
0.6756 0.6756 0.5531 0.5531 0.4406 0.3026 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37366.53248325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13973264
PAW double counting = 34775.45008457 -34105.92745348
entropy T*S EENTRO = -0.05431354
eigenvalues EBANDS = -2612.91566656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26148404 eV
energy without entropy = -444.20717050 energy(sigma->0) = -444.24337952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3098138E-04 (-0.3941405E-06)
number of electron 325.9999842 magnetization
augmentation part 9.1778480 magnetization
Broyden mixing:
rms(total) = 0.11125E-02 rms(broyden)= 0.11121E-02
rms(prec ) = 0.11868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
7.0796 3.1458 2.5039 2.1466 2.1466 1.3781 1.3781 1.2326 1.2326 1.0053
1.0053 0.9735 0.9735 0.9840 0.9840 0.8235 0.8235 0.4824 0.4824 0.3026
0.7217 0.7217 0.6727 0.6727 0.4406 0.5533 0.5533 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37366.51761251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13919749
PAW double counting = 34774.70043723 -34105.17750414
entropy T*S EENTRO = -0.05435088
eigenvalues EBANDS = -2612.93029778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26151502 eV
energy without entropy = -444.20716414 energy(sigma->0) = -444.24339806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2443000E-04 (-0.2298228E-06)
number of electron 325.9999842 magnetization
augmentation part 9.1780311 magnetization
Broyden mixing:
rms(total) = 0.10214E-02 rms(broyden)= 0.10208E-02
rms(prec ) = 0.11118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
7.1422 3.2590 2.5499 1.9301 1.9301 1.8306 1.8306 1.0400 1.0400 1.0909
1.0909 0.9686 0.9686 0.9998 0.9998 0.8579 0.8579 0.4824 0.4824 0.8324
0.7633 0.7633 0.3026 0.6772 0.6772 0.4406 0.5533 0.5533 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37366.50283575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13897305
PAW double counting = 34774.61883538 -34105.09600828
entropy T*S EENTRO = -0.05432204
eigenvalues EBANDS = -2612.94479739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26153945 eV
energy without entropy = -444.20721741 energy(sigma->0) = -444.24343210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7812763E-05 (-0.3400007E-06)
number of electron 325.9999842 magnetization
augmentation part 9.1780311 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22693.69674137
-Hartree energ DENC = -37366.48576419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13929102
PAW double counting = 34775.36721073 -34105.84467259
entropy T*S EENTRO = -0.05411768
eigenvalues EBANDS = -2612.96211013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26154726 eV
energy without entropy = -444.20742958 energy(sigma->0) = -444.24350804
--------------------------------------------------------------------------------------------------------
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 -89.9220 2 -89.9493 3 -89.9201 4 -89.9199 5 -90.0594
6 -90.0682 7 -89.7869 8 -90.2556 9 -89.7826 10 -90.2493
11 -90.4637 12 -89.8871 13 -89.9224 14 -89.8971 15 -89.9732
16 -90.0596 17 -90.0363 18 -89.9034 19 -90.2469 20 -89.9162
21 -90.2573 22 -89.9170 23 -89.9611 24 -89.9197 25 -89.9188
26 -90.1362 27 -90.0659 28 -89.7597 29 -90.2599 30 -89.7813
31 -90.2476 32 -89.8932 33 -89.9216 34 -89.8950 35 -89.9681
36 -90.0018 37 -90.1393 38 -89.9222 39 -90.2448 40 -89.9346
41 -90.2564 42 -90.4523 43 -76.6018 44 -76.8478 45 -77.0274
46 -77.0298 47 -76.7818 48 -76.5518 49 -77.0284 50 -77.0295
51 -76.5316 52 -76.8185 53 -77.0213 54 -77.0268 55 -76.8272
56 -76.6338 57 -77.0299 58 -77.0246 59 -40.0379 60 -40.3300
61 -40.3628 62 -39.9949 63 -40.4043 64 -40.3605 65 -40.3333
66 -40.3025 67 -39.9769 68 -40.3375 69 -40.3598 70 -39.9785
71 -40.3615 72 -40.3293 73 -37.1737 74 -68.5315 75 -80.7631
76 -80.4299 77 -80.4843 78 -80.9005 79 -77.5815 80 -77.8564
E-fermi : -0.9698 XC(G=0): -5.5465 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1695 2.00000
2 -25.0908 2.00000
3 -24.5117 2.00000
4 -24.5033 2.00000
5 -21.7686 2.00000
6 -21.7265 2.00000
7 -21.7253 2.00000
8 -21.6365 2.00000
9 -21.2379 2.00000
10 -21.2372 2.00000
11 -21.2339 2.00000
12 -21.2317 2.00000
13 -21.0636 2.00000
14 -21.0320 2.00000
15 -20.8660 2.00000
16 -20.7981 2.00000
17 -20.7773 2.00000
18 -20.7369 2.00000
19 -20.6760 2.00000
20 -20.5934 2.00000
21 -20.5500 2.00000
22 -20.4773 2.00000
23 -15.4838 2.00000
24 -12.4234 2.00000
25 -11.7412 2.00000
26 -11.4256 2.00000
27 -11.3482 2.00000
28 -10.9932 2.00000
29 -10.9819 2.00000
30 -10.7951 2.00000
31 -10.6651 2.00000
32 -10.4881 2.00000
33 -10.4646 2.00000
34 -10.3591 2.00000
35 -10.3548 2.00000
36 -10.2468 2.00000
37 -10.2179 2.00000
38 -10.1290 2.00000
39 -10.1152 2.00000
40 -10.0913 2.00000
41 -9.7641 2.00000
42 -9.7101 2.00000
43 -9.6969 2.00000
44 -9.6722 2.00000
45 -9.5468 2.00000
46 -9.3740 2.00000
47 -9.3324 2.00000
48 -9.2197 2.00000
49 -9.1304 2.00000
50 -8.9202 2.00000
51 -8.8952 2.00000
52 -8.7590 2.00000
53 -8.7217 2.00000
54 -8.5215 2.00000
55 -8.3728 2.00000
56 -8.1691 2.00000
57 -8.0719 2.00000
58 -7.9940 2.00000
59 -7.8619 2.00000
60 -7.8487 2.00000
61 -7.7363 2.00000
62 -7.6952 2.00000
63 -7.6264 2.00000
64 -7.5253 2.00000
65 -7.1912 2.00000
66 -7.1017 2.00000
67 -7.0536 2.00000
68 -6.9940 2.00000
69 -6.9698 2.00000
70 -6.9271 2.00000
71 -6.9006 2.00000
72 -6.8867 2.00000
73 -6.8246 2.00000
74 -6.7371 2.00000
75 -6.6910 2.00000
76 -6.5904 2.00000
77 -6.4542 2.00000
78 -6.3550 2.00000
79 -6.3005 2.00000
80 -6.1224 2.00000
81 -5.9503 2.00000
82 -5.8960 2.00000
83 -5.8104 2.00000
84 -5.7736 2.00000
85 -5.7502 2.00000
86 -5.7337 2.00000
87 -5.6605 2.00000
88 -5.6323 2.00000
89 -5.5980 2.00000
90 -5.5212 2.00000
91 -5.3866 2.00000
92 -5.3651 2.00000
93 -5.2069 2.00000
94 -5.1706 2.00000
95 -5.1028 2.00000
96 -5.0544 2.00000
97 -5.0516 2.00000
98 -5.0194 2.00000
99 -4.9404 2.00000
100 -4.8950 2.00000
101 -4.8274 2.00000
102 -4.7954 2.00000
103 -4.7573 2.00000
104 -4.7418 2.00000
105 -4.7072 2.00000
106 -4.6899 2.00000
107 -4.6880 2.00000
108 -4.6040 2.00000
109 -4.5815 2.00000
110 -4.5377 2.00000
111 -4.5226 2.00000
112 -4.4780 2.00000
113 -4.4563 2.00000
114 -4.4409 2.00000
115 -4.4185 2.00000
116 -4.2713 2.00000
117 -4.2348 2.00000
118 -4.1744 2.00000
119 -4.1701 2.00000
120 -4.1179 2.00000
121 -4.1033 2.00000
122 -4.0396 2.00000
123 -3.8118 2.00000
124 -3.7978 2.00000
125 -3.7740 2.00000
126 -3.7591 2.00000
127 -3.6584 2.00000
128 -3.5923 2.00000
129 -3.5640 2.00000
130 -3.5425 2.00000
131 -3.5072 2.00000
132 -3.5020 2.00000
133 -3.2707 2.00000
134 -3.2406 2.00000
135 -3.2060 2.00000
136 -2.7118 2.00000
137 -2.6840 2.00000
138 -2.6162 2.00000
139 -2.5194 2.00000
140 -2.3933 2.00000
141 -2.3910 2.00000
142 -2.3810 2.00000
143 -2.3566 2.00000
144 -2.3083 2.00000
145 -2.3022 2.00000
146 -2.2921 2.00000
147 -2.2483 2.00000
148 -2.2275 2.00000
149 -2.2235 2.00000
150 -2.1677 2.00000
151 -2.0347 2.00000
152 -2.0229 2.00000
153 -2.0057 2.00000
154 -1.8753 2.00000
155 -1.8662 2.00000
156 -1.8129 2.00000
157 -1.7058 2.00000
158 -1.5286 2.00056
159 -1.5087 2.00093
160 -1.2680 2.05610
161 -1.0994 1.88055
162 -1.0392 1.55008
163 -0.9439 0.78248
164 -0.7150 -0.07021
165 0.2450 -0.00000
166 0.5612 -0.00000
167 0.5692 -0.00000
168 0.6396 -0.00000
169 0.6407 -0.00000
170 0.6481 -0.00000
171 0.8206 -0.00000
172 0.8460 -0.00000
173 0.8884 -0.00000
174 0.9276 -0.00000
175 0.9927 -0.00000
176 1.1368 -0.00000
177 1.1548 -0.00000
178 1.3040 -0.00000
179 1.4898 -0.00000
180 1.5160 -0.00000
181 1.6292 -0.00000
182 1.6351 -0.00000
183 2.0002 -0.00000
184 2.0105 -0.00000
185 2.0764 -0.00000
186 2.1516 -0.00000
187 2.1807 -0.00000
188 2.2111 -0.00000
189 2.3342 -0.00000
190 2.3783 -0.00000
191 2.3976 -0.00000
192 2.4246 -0.00000
193 2.4529 -0.00000
194 2.4882 -0.00000
195 2.4981 -0.00000
196 2.7395 -0.00000
197 2.7441 -0.00000
198 2.8068 -0.00000
199 2.9120 -0.00000
200 3.0821 -0.00000
201 3.1071 -0.00000
202 3.1180 -0.00000
203 3.1210 -0.00000
204 3.1369 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1675 2.00000
2 -25.0917 2.00000
3 -24.5113 2.00000
4 -24.5026 2.00000
5 -21.7259 2.00000
6 -21.6114 2.00000
7 -21.6097 2.00000
8 -21.5784 2.00000
9 -21.5766 2.00000
10 -21.4722 2.00000
11 -21.4533 2.00000
12 -20.9186 2.00000
13 -20.9168 2.00000
14 -20.8786 2.00000
15 -20.8760 2.00000
16 -20.8597 2.00000
17 -20.7877 2.00000
18 -20.6829 2.00000
19 -20.6490 2.00000
20 -20.6418 2.00000
21 -20.5726 2.00000
22 -20.5493 2.00000
23 -15.4831 2.00000
24 -11.8958 2.00000
25 -11.8886 2.00000
26 -11.2660 2.00000
27 -11.2503 2.00000
28 -11.0370 2.00000
29 -11.0009 2.00000
30 -10.8876 2.00000
31 -10.8791 2.00000
32 -10.7837 2.00000
33 -10.6802 2.00000
34 -10.5923 2.00000
35 -10.5697 2.00000
36 -10.3983 2.00000
37 -10.3582 2.00000
38 -10.3494 2.00000
39 -10.2994 2.00000
40 -9.7728 2.00000
41 -9.7581 2.00000
42 -9.7317 2.00000
43 -9.6312 2.00000
44 -9.6141 2.00000
45 -9.4695 2.00000
46 -9.4525 2.00000
47 -9.4510 2.00000
48 -9.3904 2.00000
49 -9.3490 2.00000
50 -8.7353 2.00000
51 -8.7241 2.00000
52 -8.6922 2.00000
53 -8.5187 2.00000
54 -8.5115 2.00000
55 -8.4245 2.00000
56 -8.3214 2.00000
57 -8.1019 2.00000
58 -7.9378 2.00000
59 -7.8104 2.00000
60 -7.6046 2.00000
61 -7.5953 2.00000
62 -7.5288 2.00000
63 -7.5040 2.00000
64 -7.3882 2.00000
65 -7.2890 2.00000
66 -7.0685 2.00000
67 -6.9342 2.00000
68 -6.8848 2.00000
69 -6.8537 2.00000
70 -6.7811 2.00000
71 -6.7245 2.00000
72 -6.6773 2.00000
73 -6.5589 2.00000
74 -6.4244 2.00000
75 -6.1856 2.00000
76 -6.0847 2.00000
77 -6.0419 2.00000
78 -6.0231 2.00000
79 -5.9813 2.00000
80 -5.9150 2.00000
81 -5.8680 2.00000
82 -5.8555 2.00000
83 -5.7327 2.00000
84 -5.6757 2.00000
85 -5.6616 2.00000
86 -5.6018 2.00000
87 -5.5374 2.00000
88 -5.5078 2.00000
89 -5.4674 2.00000
90 -5.4363 2.00000
91 -5.4268 2.00000
92 -5.3934 2.00000
93 -5.3156 2.00000
94 -5.2665 2.00000
95 -5.2339 2.00000
96 -5.1761 2.00000
97 -5.0625 2.00000
98 -5.0498 2.00000
99 -5.0075 2.00000
100 -4.9992 2.00000
101 -4.9549 2.00000
102 -4.9444 2.00000
103 -4.9229 2.00000
104 -4.8320 2.00000
105 -4.7711 2.00000
106 -4.7315 2.00000
107 -4.7281 2.00000
108 -4.6876 2.00000
109 -4.6079 2.00000
110 -4.5768 2.00000
111 -4.5620 2.00000
112 -4.5168 2.00000
113 -4.4825 2.00000
114 -4.3892 2.00000
115 -4.3613 2.00000
116 -4.3248 2.00000
117 -4.3096 2.00000
118 -4.2533 2.00000
119 -4.2340 2.00000
120 -4.1228 2.00000
121 -4.1083 2.00000
122 -4.0322 2.00000
123 -3.9933 2.00000
124 -3.9594 2.00000
125 -3.8988 2.00000
126 -3.8855 2.00000
127 -3.8672 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
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Hartree 33130.37873-27921.51008 32157.80953 61.42603 -37.48597 -52.52712
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Total -4.5137990 -20.8501414 -19.4277913 -1.1342077 1.1317490 -1.2858648
in kB -3.4384189 -15.8827452 -14.7992598 -0.8639908 0.8621180 -0.9795168
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VOLUME and BASIS-vectors are now :
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0.347E+02 -.857E+02 -.328E+02 -.397E+02 0.868E+02 0.372E+02 0.504E+01 -.104E+01 -.442E+01 -.207E-03 0.933E-03 0.174E-03
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0.597E+01 -.589E+02 -.245E+01 -.518E+01 0.548E+02 0.113E+01 -.995E+00 0.556E+01 0.157E+01 0.701E-03 0.125E-02 -.845E-03
0.187E+02 -.485E+03 -.296E+02 -.214E+02 0.496E+03 0.320E+02 0.297E+01 -.112E+02 -.266E+01 0.251E-02 0.905E-02 -.325E-02
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-.319E+01 -.757E+03 0.347E+03 0.979E+01 0.776E+03 -.392E+03 -.654E+01 -.190E+02 0.450E+02 0.373E-02 0.918E-02 0.714E-02
0.491E+02 -.781E+03 -.332E+03 -.599E+02 0.797E+03 0.376E+03 0.108E+02 -.168E+02 -.439E+02 -.111E-02 0.709E-02 -.714E-02
0.195E+03 -.743E+03 0.382E+02 -.235E+03 0.755E+03 -.298E+02 0.397E+02 -.117E+02 -.847E+01 0.341E-02 0.879E-02 0.180E-02
0.872E+02 -.847E+03 -.123E+03 -.932E+02 0.888E+03 0.132E+03 0.581E+01 -.422E+02 -.910E+01 0.414E-02 -.379E-02 -.589E-02
-.161E+03 -.818E+03 0.214E+03 0.164E+03 0.823E+03 -.217E+03 -.273E+01 -.619E+01 0.316E+01 -.361E-02 0.207E-02 0.639E-02
-----------------------------------------------------------------------------------------------
-.752E+02 0.506E+02 0.223E+02 0.142E-12 0.000E+00 -.853E-13 0.753E+02 -.506E+02 -.222E+02 0.194E-02 0.773E-01 -.846E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50095 7.77697 0.68285 0.001774 0.009351 -0.002494
6.50454 9.75436 4.81989 -0.009238 0.011939 0.000890
0.75341 7.77533 2.09195 0.001864 0.001039 0.006519
0.75548 9.70419 3.44528 -0.005483 0.014538 0.006706
6.55816 13.70560 4.73286 0.010305 0.012668 0.017925
0.79461 13.61240 3.33148 -0.031429 -0.020206 -0.038817
6.51148 11.61750 0.69908 -0.007686 -0.004404 0.014867
6.47555 5.80701 4.79227 0.003184 -0.000696 -0.000254
0.76306 11.61096 2.09288 -0.018355 -0.012847 -0.031669
0.72713 5.78809 3.40185 0.003107 -0.000524 0.003390
2.58233 16.67201 5.66667 0.057162 -0.014132 -0.044952
6.50407 7.79195 6.11765 0.002670 0.000509 0.001231
6.50675 9.71497 10.17612 0.006497 0.029465 -0.003268
0.75723 7.80471 7.51894 0.003342 0.004468 0.003429
0.76225 9.78661 8.80287 -0.005210 -0.014045 -0.000102
6.51299 13.61789 10.28007 0.021946 -0.017265 0.043219
0.77570 13.71726 8.92398 -0.024469 0.055841 0.011131
6.51424 11.75199 6.09764 -0.004456 0.000924 -0.012625
6.47523 5.78630 10.21664 0.003458 -0.002651 -0.004847
0.76026 11.78579 7.51476 -0.006714 -0.037279 -0.016153
0.72867 5.80830 8.83071 0.003448 0.009115 -0.006088
2.66914 7.77649 0.68291 -0.002524 -0.006241 -0.003981
2.67213 9.76002 4.81895 0.005454 -0.020846 -0.014045
4.58484 7.77577 2.09106 -0.001560 0.012270 0.011439
4.58950 9.70465 3.44522 0.002881 0.027287 0.001101
2.71424 13.67388 4.70317 -0.014528 0.083437 0.051989
4.64296 13.63346 3.34191 0.029059 -0.017807 -0.000237
2.68374 11.60467 0.71822 0.013818 -0.017300 0.031524
2.64383 5.80267 4.79050 0.001954 0.009827 0.001462
4.60387 11.62076 2.10290 0.028783 -0.004659 -0.022206
4.55999 5.79015 3.40214 -0.000044 -0.002855 0.002034
2.67084 7.79188 6.11405 0.000202 0.000515 -0.003060
2.67707 9.71539 10.18064 -0.006818 0.001950 -0.006664
4.58639 7.79837 7.51625 -0.001220 -0.001977 -0.003410
4.59028 9.77323 8.80242 0.004991 -0.004360 -0.001061
2.67458 13.59252 10.31128 0.023210 0.005901 0.029224
4.57282 13.67516 8.92385 0.046899 0.087631 -0.035990
2.67482 11.75452 6.09988 0.003768 -0.064911 0.017382
2.64400 5.78553 10.21739 -0.001661 -0.003149 -0.002404
4.59368 11.76212 7.50451 0.007446 -0.028591 0.002879
4.55951 5.80544 8.82986 -0.000383 0.004310 -0.002566
4.61965 16.71878 8.01935 -0.023388 -0.005970 -0.234258
2.71142 15.02232 5.64127 0.004925 0.145354 -0.107087
0.85384 14.93223 2.29367 -0.003716 0.003724 0.007336
2.55937 4.50543 5.86512 0.001345 0.008547 0.000432
0.64118 4.48014 2.34022 0.001360 0.000636 -0.000392
2.77771 14.90855 0.50895 0.012048 0.014748 0.009810
0.97554 15.16548 8.15652 -0.040391 -0.069711 0.031781
2.55792 4.48104 0.44553 0.001502 -0.002817 0.000697
0.64369 4.52196 7.74320 0.002217 0.002100 0.001272
6.54430 15.03904 5.70477 -0.012326 -0.032204 0.015221
4.70782 14.93708 2.28855 -0.000259 0.010519 0.017009
6.38960 4.51108 5.86810 0.002874 -0.002315 -0.000385
4.47503 4.48324 2.33956 0.001413 -0.005492 0.000320
6.60273 14.93120 0.48619 0.005905 0.033938 -0.008979
4.56100 15.06950 8.05684 -0.039336 0.099305 0.010386
6.39029 4.48196 0.44483 -0.000024 -0.002249 -0.000015
4.47447 4.51684 7.74541 0.002443 -0.001255 -0.000174
0.08940 15.03056 1.63994 -0.007522 0.004650 0.003146
7.15053 4.42434 6.51929 0.000920 -0.003219 -0.001079
1.40008 4.38837 1.68913 0.001180 -0.003269 0.000825
2.01063 15.03922 1.15148 -0.014067 0.004541 0.008422
0.23231 15.76821 7.96120 -0.071721 0.044347 0.014281
7.14890 4.39088 1.09656 0.000836 -0.004093 -0.000781
1.40565 4.43012 7.09382 0.000020 -0.001554 0.002954
7.20790 15.75875 5.63235 -0.027961 0.032634 -0.048420
3.93203 15.04297 1.64881 -0.003487 0.007787 0.001961
3.31953 4.41683 6.51669 0.001092 0.001755 -0.002443
5.23343 4.39198 1.68780 0.001655 -0.004719 0.000065
5.83787 15.04846 1.13868 0.002022 -0.008809 -0.012667
3.31676 4.39035 1.09683 0.001800 -0.003805 -0.000014
5.23587 4.42788 7.09495 0.002162 -0.002785 0.000972
3.34527 18.88662 7.09063 -0.210311 1.364983 0.257973
3.57943 17.34859 6.84097 0.273044 0.075157 -0.215755
6.16394 17.08634 7.80886 0.124931 0.002836 -0.014269
2.76645 17.20056 4.18151 0.061857 -0.101958 -0.102250
4.26991 17.22590 9.49234 -0.051065 -0.003351 -0.081935
1.00653 16.93019 5.95557 0.052668 0.025160 0.009710
3.18144 19.85069 7.34356 -0.192614 -0.700035 0.217892
4.54834 18.87597 5.54217 -0.007476 -1.009354 0.216988
-----------------------------------------------------------------------------------
total drift: 0.016545 0.024042 0.017885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2615472630 eV
energy without entropy= -444.2074295819 energy(sigma->0) = -444.24350804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.706
2 0.723 0.925 0.061 1.710
3 0.725 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.705 0.922 0.166 1.793
6 0.711 0.925 0.153 1.789
7 0.726 0.935 0.059 1.720
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.625 0.944 0.476 2.045
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.711 0.922 0.152 1.786
17 0.706 0.923 0.166 1.795
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.772
20 0.727 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.725 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.705 0.920 0.171 1.796
27 0.711 0.921 0.153 1.785
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.916 0.149 1.772
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.930 0.154 1.795
37 0.704 0.918 0.170 1.793
38 0.725 0.920 0.056 1.701
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 0.946 0.481 2.051
43 1.238 2.964 0.005 4.208
44 1.247 2.936 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 2.937 0.009 4.194
48 1.245 2.942 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.237 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.147 0.006 0.000 0.153
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 0.151
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 0.125 0.006 0.000 0.131
74 0.997 2.097 0.006 3.100
75 1.473 3.754 0.005 5.232
76 1.475 3.750 0.006 5.231
77 1.475 3.748 0.006 5.228
78 1.472 3.754 0.005 5.231
79 1.473 3.725 0.006 5.204
80 1.496 3.570 0.001 5.066
--------------------------------------------------
tot 61.82 110.34 5.01 177.16
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 775.267
User time (sec): 773.231
System time (sec): 2.036
Elapsed time (sec): 775.323
Maximum memory used (kb): 1593232.
Average memory used (kb): N/A
Minor page faults: 203482
Major page faults: 0
Voluntary context switches: 8855