iterations/neb0_image07_iter62_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:03:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.36 18 2.37 27 2.37
6 0.104 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.38
7 0.852 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.38 8 2.39
13 0.851 0.384 0.939- 7 2.34 1 2.36 15 2.36 35 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.38 21 2.39
15 0.100 0.388 0.812- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.105 0.543 0.828- 48 1.66 36 2.34 16 2.35 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 38 2.38 18 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.319- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.358 0.542 0.434- 43 1.64 27 2.37 6 2.38 38 2.40
27 0.610 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.352 0.458 0.068- 36 2.33 33 2.34 30 2.36 9 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.352 0.536 0.953- 47 1.68 28 2.33 17 2.34 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.37 40 2.37 20 2.38 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.596 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.71
43 0.369 0.596 0.514- 26 1.64 11 1.67
44 0.111 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.144 0.601 0.765- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.213- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.053 0.620 0.721- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.936 0.623 0.515- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.432 0.755 0.661- 79 0.97
74 0.443 0.687 0.649- 42 1.71 11 1.74
75 0.791 0.679 0.715- 42 1.60
76 0.302 0.681 0.378- 11 1.61
77 0.545 0.681 0.879- 42 1.60
78 0.139 0.667 0.564- 11 1.67
79 0.430 0.794 0.665- 73 0.97
80 0.571 0.686 0.489- 11 1.86
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)
0.849238170 0.307535150 0.063080750
0.849651590 0.385242800 0.444905310
0.099318040 0.307396450 0.193155000
0.099662530 0.383595550 0.318346600
0.857900420 0.540745670 0.438148220
0.104468900 0.538199850 0.307481800
0.852243120 0.459005010 0.064817830
0.845393550 0.229658900 0.442260840
0.100616550 0.458963950 0.194377200
0.095292110 0.228919450 0.313981090
0.345275290 0.661865140 0.517134970
0.849445570 0.307902440 0.564859770
0.850512660 0.384121750 0.938923040
0.099686080 0.309062000 0.694147260
0.100224260 0.387624000 0.811519030
0.850350840 0.537920520 0.948855100
0.104536430 0.542546620 0.827541820
0.851009170 0.463883330 0.563000010
0.845435710 0.228893610 0.942664700
0.100078220 0.466850510 0.693676910
0.095674960 0.230069980 0.814769520
0.349024020 0.307420930 0.062942240
0.349260680 0.386487810 0.445226810
0.598865450 0.307722610 0.193246540
0.599472600 0.383992590 0.318532360
0.357907910 0.541761320 0.433557440
0.609733990 0.538306610 0.307189420
0.351688270 0.458108510 0.068072610
0.345295730 0.229875750 0.442095000
0.603634730 0.459072200 0.193398990
0.595342620 0.229154680 0.313991450
0.348923960 0.308545330 0.563923890
0.349455610 0.384024980 0.939563750
0.598762060 0.308243170 0.693538120
0.599529830 0.386226910 0.812368560
0.351521980 0.536178510 0.953467050
0.598107860 0.539647850 0.824477100
0.349284000 0.465162180 0.563160300
0.345498200 0.228849620 0.942808490
0.599746600 0.464488510 0.692209570
0.595319310 0.229563240 0.814623980
0.596029530 0.659926130 0.744628440
0.368571420 0.596467070 0.514371530
0.110658270 0.589860150 0.210839990
0.334599540 0.178443240 0.540832860
0.084295070 0.177181330 0.216099770
0.365126660 0.588628300 0.047804680
0.144175020 0.601084090 0.764620090
0.334331740 0.177253670 0.041019510
0.084556630 0.179236090 0.714355490
0.863136520 0.591806810 0.533288490
0.615089250 0.590740350 0.212509640
0.834349760 0.178236460 0.541013040
0.584549170 0.177469450 0.215937540
0.860504290 0.590019720 0.044657380
0.596990540 0.595245310 0.745336780
0.834444770 0.177266480 0.040840180
0.584583180 0.178598330 0.714618980
0.010838900 0.593064290 0.150222800
0.933452350 0.175102590 0.601323580
0.183145340 0.173713770 0.155799750
0.263563660 0.594089540 0.105632830
0.052841020 0.619659460 0.720567270
0.933364000 0.173809930 0.101080160
0.183931490 0.175654610 0.654383930
0.936183590 0.622630790 0.515338230
0.513461040 0.594090690 0.153065740
0.433753520 0.174861380 0.600928440
0.683449430 0.174026580 0.155656900
0.760801390 0.594390380 0.105040320
0.433270350 0.173871600 0.101269670
0.683812030 0.175255000 0.654424660
0.431807890 0.755439740 0.660978830
0.442879500 0.687452280 0.649314250
0.790821190 0.678906170 0.714653090
0.302081220 0.680834220 0.378348920
0.545382250 0.680527570 0.879117340
0.138530620 0.667013640 0.564203620
0.429516750 0.793865570 0.664770710
0.570774210 0.685875560 0.489315470
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)
0.84923817 0.30753515 0.06308075
0.84965159 0.38524280 0.44490531
0.09931804 0.30739645 0.19315500
0.09966253 0.38359555 0.31834660
0.85790042 0.54074567 0.43814822
0.10446890 0.53819985 0.30748180
0.85224312 0.45900501 0.06481783
0.84539355 0.22965890 0.44226084
0.10061655 0.45896395 0.19437720
0.09529211 0.22891945 0.31398109
0.34527529 0.66186514 0.51713497
0.84944557 0.30790244 0.56485977
0.85051266 0.38412175 0.93892304
0.09968608 0.30906200 0.69414726
0.10022426 0.38762400 0.81151903
0.85035084 0.53792052 0.94885510
0.10453643 0.54254662 0.82754182
0.85100917 0.46388333 0.56300001
0.84543571 0.22889361 0.94266470
0.10007822 0.46685051 0.69367691
0.09567496 0.23006998 0.81476952
0.34902402 0.30742093 0.06294224
0.34926068 0.38648781 0.44522681
0.59886545 0.30772261 0.19324654
0.59947260 0.38399259 0.31853236
0.35790791 0.54176132 0.43355744
0.60973399 0.53830661 0.30718942
0.35168827 0.45810851 0.06807261
0.34529573 0.22987575 0.44209500
0.60363473 0.45907220 0.19339899
0.59534262 0.22915468 0.31399145
0.34892396 0.30854533 0.56392389
0.34945561 0.38402498 0.93956375
0.59876206 0.30824317 0.69353812
0.59952983 0.38622691 0.81236856
0.35152198 0.53617851 0.95346705
0.59810786 0.53964785 0.82447710
0.34928400 0.46516218 0.56316030
0.34549820 0.22884962 0.94280849
0.59974660 0.46448851 0.69220957
0.59531931 0.22956324 0.81462398
0.59602953 0.65992613 0.74462844
0.36857142 0.59646707 0.51437153
0.11065827 0.58986015 0.21083999
0.33459954 0.17844324 0.54083286
0.08429507 0.17718133 0.21609977
0.36512666 0.58862830 0.04780468
0.14417502 0.60108409 0.76462009
0.33433174 0.17725367 0.04101951
0.08455663 0.17923609 0.71435549
0.86313652 0.59180681 0.53328849
0.61508925 0.59074035 0.21250964
0.83434976 0.17823646 0.54101304
0.58454917 0.17746945 0.21593754
0.86050429 0.59001972 0.04465738
0.59699054 0.59524531 0.74533678
0.83444477 0.17726648 0.04084018
0.58458318 0.17859833 0.71461898
0.01083890 0.59306429 0.15022280
0.93345235 0.17510259 0.60132358
0.18314534 0.17371377 0.15579975
0.26356366 0.59408954 0.10563283
0.05284102 0.61965946 0.72056727
0.93336400 0.17380993 0.10108016
0.18393149 0.17565461 0.65438393
0.93618359 0.62263079 0.51533823
0.51346104 0.59409069 0.15306574
0.43375352 0.17486138 0.60092844
0.68344943 0.17402658 0.15565690
0.76080139 0.59439038 0.10504032
0.43327035 0.17387160 0.10126967
0.68381203 0.17525500 0.65442466
0.43180789 0.75543974 0.66097883
0.44287950 0.68745228 0.64931425
0.79082119 0.67890617 0.71465309
0.30208122 0.68083422 0.37834892
0.54538225 0.68052757 0.87911734
0.13853062 0.66701364 0.56420362
0.42951675 0.79386557 0.66477071
0.57077421 0.68587556 0.48931547
position of ions in cartesian coordinates (Angst):
6.50779702 7.78869672 0.68362249
6.51096510 9.75673620 4.82155452
0.76108407 7.78518397 2.09327096
0.76372393 9.71501762 3.45000487
6.57417671 13.69503299 4.74832618
0.80055563 13.63055704 3.33226021
6.53082425 11.62485268 0.70244768
6.47833531 5.81638723 4.79289571
0.77103468 11.62381279 2.10651625
0.73023297 5.79765977 3.40269471
2.64587907 16.76252891 5.60432612
6.50938635 7.79799878 6.12153219
6.51756356 9.72834426 10.17535310
0.76390440 7.82736602 7.52265433
0.76802853 9.81704295 8.79464272
6.51632352 13.62348267 10.28298942
0.80107312 13.74064421 8.96828586
6.52136837 11.74840199 6.10137749
6.47865839 5.79700535 10.21590245
0.76690941 11.82354939 7.51755703
0.73316679 5.82679833 8.82986913
2.67460597 7.78580396 0.68212142
2.67641952 9.78826757 4.82503870
4.58916583 7.79344437 2.09426300
4.59381848 9.72507313 3.45201800
2.74268411 13.72075554 4.69857470
4.67245254 13.63326087 3.32909161
2.69502238 11.60214775 0.73772057
2.64603571 5.82187922 4.79109846
4.62571330 11.62655435 2.09591514
4.56217003 5.80361726 3.40280698
2.67383920 7.81428074 6.11138982
2.67791328 9.72589345 10.18229665
4.58837354 7.80662817 7.51605293
4.59425704 9.78165997 8.80384930
2.69374808 13.57936418 10.33297032
4.58336034 13.66722938 8.93507270
2.67659822 11.78079040 6.10311459
2.64758726 5.79589125 10.21746074
4.59591817 11.76372890 7.50165508
4.56199140 5.81396453 8.82829187
4.56743389 16.71342115 8.06973201
2.82439965 15.10624431 5.57437801
0.84798539 14.93891613 2.28492779
2.56406973 4.51928918 5.86114632
0.64596155 4.48732980 2.34192939
2.79800211 14.90771805 0.51807175
1.10482760 15.22317588 8.28638672
2.56201756 4.48916190 0.44453909
0.64796591 4.53936906 7.74165618
6.61430147 14.98821763 5.77938602
4.71349043 14.96120825 2.30302222
6.39370565 4.51405223 5.86309898
4.47945874 4.49462678 2.34017126
6.59413042 14.94295743 0.48396364
4.57479821 15.07530177 8.07740847
6.39443372 4.48948633 0.44259565
4.47971937 4.52321703 7.74451169
0.08305957 15.02006482 1.62800354
7.15313870 4.43468321 6.51669998
1.40346105 4.39950968 1.68844240
2.01971468 15.04603051 1.14477044
0.40492602 15.69361942 7.80897485
7.15246167 4.40194505 1.09543197
1.40948540 4.44866378 7.09172879
7.17406847 15.76887191 5.58485439
3.93470330 15.04605963 1.65881322
3.32389660 4.42857428 6.51241775
5.23734133 4.40743197 1.68689430
5.83009713 15.05364964 1.13834926
3.32019402 4.40350692 1.09748574
5.24011997 4.43854318 7.09217019
3.30898704 19.13241794 7.16319944
3.39382990 17.41055393 7.03678735
6.06014186 17.19411344 7.74488135
2.31487860 17.24294362 4.10026562
4.17931872 17.23517734 9.52722318
1.06157399 16.89292085 6.11442132
3.29142981 20.10559820 7.20429302
4.37389985 17.37062161 5.30283897
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100412E+04 (-0.1160177E+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 = 23561.51342731
-Hartree energ DENC = -37739.80390498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95730790
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01641215
eigenvalues EBANDS = -531.35852023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.41207504 eV
energy without entropy = 2100.39566289 energy(sigma->0) = 2100.40660433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240115E+04 (-0.2151229E+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 = 23561.51342731
-Hartree energ DENC = -37739.80390498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95730790
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02901271
eigenvalues EBANDS = -2771.42808927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.70291886 eV
energy without entropy = -139.67390615 energy(sigma->0) = -139.69324796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3253059E+03 (-0.3209560E+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 = 23561.51342731
-Hartree energ DENC = -37739.80390498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95730790
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02613896
eigenvalues EBANDS = -3096.73688228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.00883811 eV
energy without entropy = -464.98269916 energy(sigma->0) = -465.00012513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1281432E+02 (-0.1276829E+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 = 23561.51342731
-Hartree energ DENC = -37739.80390498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95730790
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02533583
eigenvalues EBANDS = -3109.55200668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.82315939 eV
energy without entropy = -477.79782356 energy(sigma->0) = -477.81471411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4591124E+00 (-0.4588617E+00)
number of electron 326.0000110 magnetization
augmentation part 12.2172202 magnetization
Broyden mixing:
rms(total) = 0.42765E+01 rms(broyden)= 0.42730E+01
rms(prec ) = 0.44712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -37739.80390498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95730790
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02538540
eigenvalues EBANDS = -3110.01106955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.28227182 eV
energy without entropy = -478.25688643 energy(sigma->0) = -478.27381002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2983491E+02 (-0.1469880E+02)
number of electron 326.0000113 magnetization
augmentation part 9.3777504 magnetization
Broyden mixing:
rms(total) = 0.27039E+01 rms(broyden)= 0.27017E+01
rms(prec ) = 0.27574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9016
0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38148.60242217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38275927
PAW double counting = 19876.70969532 -19207.78548267
entropy T*S EENTRO = 0.04795027
eigenvalues EBANDS = -2691.59516137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.44735984 eV
energy without entropy = -448.49531011 energy(sigma->0) = -448.46334326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2429674E+01 (-0.2465089E+01)
number of electron 326.0000115 magnetization
augmentation part 8.9990177 magnetization
Broyden mixing:
rms(total) = 0.12435E+01 rms(broyden)= 0.12426E+01
rms(prec ) = 0.12811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
0.9456 1.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38193.09219997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25438259
PAW double counting = 26787.98979990 -26118.96440322
entropy T*S EENTRO = -0.07104411
eigenvalues EBANDS = -2648.52952261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01768590 eV
energy without entropy = -445.94664179 energy(sigma->0) = -445.99400453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6598787E+00 (-0.1392466E+01)
number of electron 326.0000113 magnetization
augmentation part 9.0071187 magnetization
Broyden mixing:
rms(total) = 0.83687E+00 rms(broyden)= 0.83513E+00
rms(prec ) = 0.89663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
1.3563 1.2511 0.5912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38199.46208209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.58966286
PAW double counting = 30838.32989569 -30168.83376450
entropy T*S EENTRO = 0.00352182
eigenvalues EBANDS = -2645.70009987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.67756458 eV
energy without entropy = -446.68108639 energy(sigma->0) = -446.67873852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1083715E+01 (-0.5185601E+00)
number of electron 326.0000114 magnetization
augmentation part 9.4100720 magnetization
Broyden mixing:
rms(total) = 0.57244E+00 rms(broyden)= 0.56833E+00
rms(prec ) = 0.65271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
2.2911 0.9548 0.9548 0.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38217.29854650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.03762701
PAW double counting = 32731.66182459 -32061.98471654
entropy T*S EENTRO = -0.05643882
eigenvalues EBANDS = -2628.34890119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59384993 eV
energy without entropy = -445.53741111 energy(sigma->0) = -445.57503699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.3807855E+00 (-0.7953215E+00)
number of electron 326.0000110 magnetization
augmentation part 9.0723282 magnetization
Broyden mixing:
rms(total) = 0.48425E+00 rms(broyden)= 0.47887E+00
rms(prec ) = 0.54473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.3504 1.0215 1.0215 0.7276 0.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38251.75885288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14653311
PAW double counting = 34903.80874324 -34234.38506893
entropy T*S EENTRO = 0.00424817
eigenvalues EBANDS = -2597.18553963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97463540 eV
energy without entropy = -445.97888358 energy(sigma->0) = -445.97605146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4461504E+00 (-0.3785112E-01)
number of electron 326.0000112 magnetization
augmentation part 9.0629500 magnetization
Broyden mixing:
rms(total) = 0.33280E+00 rms(broyden)= 0.33275E+00
rms(prec ) = 0.38240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.3716 1.2279 1.0005 0.7496 0.7496 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38257.00700069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46447264
PAW double counting = 34974.74541732 -34305.24823308
entropy T*S EENTRO = -0.01753556
eigenvalues EBANDS = -2591.86090720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52848505 eV
energy without entropy = -445.51094949 energy(sigma->0) = -445.52263986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6439664E-01 (-0.1664021E+00)
number of electron 326.0000114 magnetization
augmentation part 9.2602862 magnetization
Broyden mixing:
rms(total) = 0.28794E+00 rms(broyden)= 0.28386E+00
rms(prec ) = 0.32121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
2.3855 1.3602 0.9053 0.9053 0.4400 0.4841 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38257.79588677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43949828
PAW double counting = 34810.62937435 -34141.00190647
entropy T*S EENTRO = -0.06670616
eigenvalues EBANDS = -2591.06376317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46408841 eV
energy without entropy = -445.39738226 energy(sigma->0) = -445.44185303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2439761E-01 (-0.3223435E-01)
number of electron 326.0000113 magnetization
augmentation part 9.1801706 magnetization
Broyden mixing:
rms(total) = 0.75286E-01 rms(broyden)= 0.73418E-01
rms(prec ) = 0.77101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
2.3829 1.4232 0.8911 0.8911 0.4454 0.4438 0.4438 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38257.89193834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51216792
PAW double counting = 34814.78234066 -34145.17992404
entropy T*S EENTRO = -0.04297724
eigenvalues EBANDS = -2591.01466129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43969080 eV
energy without entropy = -445.39671357 energy(sigma->0) = -445.42536506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1338967E-01 (-0.1293439E-02)
number of electron 326.0000114 magnetization
augmentation part 9.2232078 magnetization
Broyden mixing:
rms(total) = 0.14503E+00 rms(broyden)= 0.14472E+00
rms(prec ) = 0.16160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.6692 2.6692 0.8315 0.8315 0.9470 0.9470 0.6821 0.3521 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38258.37352384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51591356
PAW double counting = 34778.11808191 -34108.50116932
entropy T*S EENTRO = -0.06239784
eigenvalues EBANDS = -2590.54528647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45308047 eV
energy without entropy = -445.39068263 energy(sigma->0) = -445.43228119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6187456E-01 (-0.1894993E-01)
number of electron 326.0000115 magnetization
augmentation part 9.3042079 magnetization
Broyden mixing:
rms(total) = 0.37077E+00 rms(broyden)= 0.36993E+00
rms(prec ) = 0.42356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.4837 2.4837 1.0221 1.0221 0.9333 0.9333 0.6226 0.6226 0.3671 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.58452825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61796701
PAW double counting = 34577.25826424 -33907.60190366
entropy T*S EENTRO = -0.06393661
eigenvalues EBANDS = -2588.53611929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51495503 eV
energy without entropy = -445.45101843 energy(sigma->0) = -445.49364283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) : 0.8061162E-01 (-0.7286104E-01)
number of electron 326.0000113 magnetization
augmentation part 9.1594170 magnetization
Broyden mixing:
rms(total) = 0.83902E-01 rms(broyden)= 0.76221E-01
rms(prec ) = 0.86039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
2.8563 2.4744 0.9912 0.9552 0.9552 0.7220 0.7220 0.7530 0.4693 0.3695
0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38261.11857131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75498973
PAW double counting = 34654.63022810 -33985.02004488
entropy T*S EENTRO = -0.03240974
eigenvalues EBANDS = -2588.04383682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43434341 eV
energy without entropy = -445.40193367 energy(sigma->0) = -445.42354016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1986954E-01 (-0.1579233E-02)
number of electron 326.0000112 magnetization
augmentation part 9.1584457 magnetization
Broyden mixing:
rms(total) = 0.85504E-01 rms(broyden)= 0.85199E-01
rms(prec ) = 0.95346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9784
2.8410 2.4860 0.9825 0.9567 0.9567 0.7233 0.7233 0.7506 0.4466 0.3681
0.3681 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38261.09501155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75402146
PAW double counting = 34637.07077816 -33967.45470981
entropy T*S EENTRO = -0.03186019
eigenvalues EBANDS = -2588.09273255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45421295 eV
energy without entropy = -445.42235277 energy(sigma->0) = -445.44359289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1490728E-02 (-0.1441632E-03)
number of electron 326.0000112 magnetization
augmentation part 9.1621586 magnetization
Broyden mixing:
rms(total) = 0.76254E-01 rms(broyden)= 0.76251E-01
rms(prec ) = 0.85329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
2.7244 2.4865 1.0224 0.9479 0.9479 0.7163 0.7163 0.7715 0.4367 0.3648
0.3648 0.4072 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.95700606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74492680
PAW double counting = 34629.51942900 -33959.89900922
entropy T*S EENTRO = -0.03338417
eigenvalues EBANDS = -2588.22298009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45272223 eV
energy without entropy = -445.41933805 energy(sigma->0) = -445.44159417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8338669E-03 (-0.3457976E-04)
number of electron 326.0000113 magnetization
augmentation part 9.1648782 magnetization
Broyden mixing:
rms(total) = 0.68427E-01 rms(broyden)= 0.68426E-01
rms(prec ) = 0.76915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
2.6672 2.3960 1.2857 1.0021 1.0021 0.9920 0.9920 0.9240 0.7089 0.7089
0.6022 0.3706 0.3706 0.4870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.87182946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73991565
PAW double counting = 34627.39948625 -33957.77740961
entropy T*S EENTRO = -0.03438494
eigenvalues EBANDS = -2588.30296777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45188836 eV
energy without entropy = -445.41750342 energy(sigma->0) = -445.44042671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1029030E-02 (-0.6959891E-03)
number of electron 326.0000113 magnetization
augmentation part 9.1887610 magnetization
Broyden mixing:
rms(total) = 0.10007E-01 rms(broyden)= 0.81053E-02
rms(prec ) = 0.10130E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
2.7941 2.4256 1.1489 1.1489 1.2684 0.9327 0.9327 0.7797 0.7797 0.6711
0.6711 0.6846 0.3701 0.3701 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.80767951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72662908
PAW double counting = 34593.52874155 -33923.89680999
entropy T*S EENTRO = -0.04689460
eigenvalues EBANDS = -2588.35014739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45085933 eV
energy without entropy = -445.40396473 energy(sigma->0) = -445.43522780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1699708E-02 (-0.1048743E-03)
number of electron 326.0000113 magnetization
augmentation part 9.1876591 magnetization
Broyden mixing:
rms(total) = 0.55844E-02 rms(broyden)= 0.55366E-02
rms(prec ) = 0.68738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
2.8296 2.4635 1.1689 1.1689 1.1634 1.1634 0.8074 0.8074 0.9251 0.9251
0.7044 0.7044 0.6160 0.3704 0.3704 0.4715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.75290573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72525515
PAW double counting = 34589.12345672 -33919.48994075
entropy T*S EENTRO = -0.04614386
eigenvalues EBANDS = -2588.40758209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45255904 eV
energy without entropy = -445.40641518 energy(sigma->0) = -445.43717775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.2224502E-02 (-0.7798629E-04)
number of electron 326.0000113 magnetization
augmentation part 9.2003997 magnetization
Broyden mixing:
rms(total) = 0.36762E-01 rms(broyden)= 0.36626E-01
rms(prec ) = 0.41952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.7102 2.2731 2.2731 1.2050 1.2050 1.0714 1.0714 0.8231 0.8231 0.6794
0.6794 0.7607 0.7607 0.6671 0.3704 0.3704 0.4710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.58714940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71250580
PAW double counting = 34581.35038951 -33911.70903850
entropy T*S EENTRO = -0.05177387
eigenvalues EBANDS = -2588.56501861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45478354 eV
energy without entropy = -445.40300967 energy(sigma->0) = -445.43752558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4427441E-03 (-0.4075691E-04)
number of electron 326.0000113 magnetization
augmentation part 9.1960273 magnetization
Broyden mixing:
rms(total) = 0.21456E-01 rms(broyden)= 0.21438E-01
rms(prec ) = 0.24364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
3.0454 2.7385 1.9638 1.6593 1.2249 1.2249 1.0329 1.0329 0.8374 0.8374
0.8075 0.8075 0.6998 0.6998 0.6382 0.3704 0.3704 0.4712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.57125670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71937054
PAW double counting = 34590.38082982 -33920.74162088
entropy T*S EENTRO = -0.04921717
eigenvalues EBANDS = -2588.58863342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45522628 eV
energy without entropy = -445.40600912 energy(sigma->0) = -445.43882056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1134028E-02 (-0.2744198E-04)
number of electron 326.0000113 magnetization
augmentation part 9.1962789 magnetization
Broyden mixing:
rms(total) = 0.23559E-01 rms(broyden)= 0.23558E-01
rms(prec ) = 0.27072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
3.5379 2.7998 2.5329 1.3705 1.3705 1.3807 0.8945 0.8945 0.9421 0.9421
0.6975 0.6975 0.8234 0.8234 0.3704 0.3704 0.6907 0.4712 0.5998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.55182576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72408149
PAW double counting = 34596.12062342 -33926.48477665
entropy T*S EENTRO = -0.04973399
eigenvalues EBANDS = -2588.61003034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45636031 eV
energy without entropy = -445.40662632 energy(sigma->0) = -445.43978231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1516511E-03 (-0.2084403E-04)
number of electron 326.0000113 magnetization
augmentation part 9.1910252 magnetization
Broyden mixing:
rms(total) = 0.85318E-02 rms(broyden)= 0.84275E-02
rms(prec ) = 0.96904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
4.5994 2.4776 2.4776 1.5006 1.5006 0.9768 0.9768 1.1383 1.1383 0.8157
0.8157 0.9604 0.7010 0.7010 0.7471 0.7471 0.6447 0.3704 0.3704 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.56797715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73376695
PAW double counting = 34605.68450259 -33936.05263641
entropy T*S EENTRO = -0.04715456
eigenvalues EBANDS = -2588.60231490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45651196 eV
energy without entropy = -445.40935741 energy(sigma->0) = -445.44079378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1974033E-03 (-0.9862981E-05)
number of electron 326.0000113 magnetization
augmentation part 9.1894099 magnetization
Broyden mixing:
rms(total) = 0.47345E-02 rms(broyden)= 0.47004E-02
rms(prec ) = 0.54449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
4.8083 2.6439 2.3537 1.7373 1.7373 1.0685 1.0685 1.1589 1.1589 0.8420
0.8420 0.9770 0.7000 0.7000 0.7758 0.7758 0.3704 0.3704 0.6877 0.6261
0.4714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.55967739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73707582
PAW double counting = 34603.52145903 -33933.88981812
entropy T*S EENTRO = -0.04653755
eigenvalues EBANDS = -2588.61451267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45670936 eV
energy without entropy = -445.41017181 energy(sigma->0) = -445.44119685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1193421E-03 (-0.2268633E-05)
number of electron 326.0000113 magnetization
augmentation part 9.1885233 magnetization
Broyden mixing:
rms(total) = 0.23689E-02 rms(broyden)= 0.23435E-02
rms(prec ) = 0.26883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
6.0091 2.7487 2.4588 1.7678 1.7678 1.1592 1.1592 0.9989 0.9989 1.1138
1.1138 0.8453 0.8453 0.6984 0.6984 0.8104 0.8104 0.3704 0.3704 0.6590
0.6290 0.4714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.45870596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73486139
PAW double counting = 34601.43724056 -33931.80420963
entropy T*S EENTRO = -0.04608019
eigenvalues EBANDS = -2588.71523639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45682871 eV
energy without entropy = -445.41074851 energy(sigma->0) = -445.44146864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1215070E-03 (-0.1568765E-05)
number of electron 326.0000113 magnetization
augmentation part 9.1873365 magnetization
Broyden mixing:
rms(total) = 0.13358E-02 rms(broyden)= 0.12815E-02
rms(prec ) = 0.14613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
6.7809 2.9006 2.3967 1.8382 1.3917 1.3917 1.2867 1.2867 1.0558 1.0558
1.2573 0.8505 0.8505 0.6992 0.6992 0.8272 0.8272 0.3704 0.3704 0.7554
0.6918 0.6352 0.4714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.35779723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73420629
PAW double counting = 34602.41927859 -33932.78651811
entropy T*S EENTRO = -0.04545100
eigenvalues EBANDS = -2588.81597026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45695021 eV
energy without entropy = -445.41149922 energy(sigma->0) = -445.44179988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.5070870E-04 (-0.1857509E-05)
number of electron 326.0000113 magnetization
augmentation part 9.1870729 magnetization
Broyden mixing:
rms(total) = 0.15521E-02 rms(broyden)= 0.15491E-02
rms(prec ) = 0.17475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
6.8777 2.7894 2.2169 2.2169 1.5948 1.5948 1.1748 1.1748 1.0047 1.0047
0.8396 0.8396 1.0170 0.9540 0.9540 0.6996 0.6996 0.7748 0.7748 0.3704
0.3704 0.6364 0.6536 0.4714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.28305397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73317853
PAW double counting = 34602.58323759 -33932.95058302
entropy T*S EENTRO = -0.04540420
eigenvalues EBANDS = -2588.88967737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45700092 eV
energy without entropy = -445.41159672 energy(sigma->0) = -445.44186619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7070426E-05 (-0.3055648E-06)
number of electron 326.0000113 magnetization
augmentation part 9.1870729 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23561.51342731
-Hartree energ DENC = -38260.25365282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73204950
PAW double counting = 34601.77889079 -33932.14553339
entropy T*S EENTRO = -0.04558939
eigenvalues EBANDS = -2588.91847420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45700799 eV
energy without entropy = -445.41141860 energy(sigma->0) = -445.44181153
--------------------------------------------------------------------------------------------------------
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 -89.7823 2 -89.8026 3 -89.7786 4 -89.7757 5 -89.9475
6 -89.9439 7 -89.6375 8 -90.1216 9 -89.6375 10 -90.1126
11 -90.3048 12 -89.7443 13 -89.7764 14 -89.7587 15 -89.8281
16 -89.8690 17 -89.8296 18 -89.7636 19 -90.1154 20 -89.7703
21 -90.1252 22 -89.7734 23 -89.8280 24 -89.7843 25 -89.7804
26 -89.9806 27 -89.9303 28 -89.6071 29 -90.1268 30 -89.6282
31 -90.1146 32 -89.7595 33 -89.7807 34 -89.7543 35 -89.8271
36 -89.8084 37 -89.9944 38 -89.7751 39 -90.1081 40 -89.7920
41 -90.1225 42 -90.5111 43 -76.2441 44 -76.6802 45 -76.9068
46 -76.9045 47 -76.6430 48 -76.3530 49 -76.9029 50 -76.9074
51 -76.4564 52 -76.6681 53 -76.8969 54 -76.9046 55 -76.6794
56 -76.5793 57 -76.9092 58 -76.8989 59 -39.8614 60 -40.2117
61 -40.2381 62 -39.8585 63 -40.2433 64 -40.2427 65 -40.2136
66 -40.2068 67 -39.7947 68 -40.2207 69 -40.2376 70 -39.8362
71 -40.2380 72 -40.2062 73 -38.0635 74 -68.9983 75 -80.7661
76 -79.8445 77 -80.5912 78 -80.0298 79 -78.1440 80 -79.9535
E-fermi : -0.8092 XC(G=0): -5.5311 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0982 2.00000
2 -24.5984 2.00000
3 -24.4630 2.00000
4 -23.7980 2.00000
5 -23.3521 2.00000
6 -22.4190 2.00000
7 -21.6412 2.00000
8 -21.5978 2.00000
9 -21.4897 2.00000
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11 -21.1098 2.00000
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14 -20.9039 2.00000
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16 -20.7499 2.00000
17 -20.6729 2.00000
18 -20.6377 2.00000
19 -20.6123 2.00000
20 -20.6006 2.00000
21 -20.3383 2.00000
22 -20.2234 2.00000
23 -15.4774 2.00000
24 -12.2844 2.00000
25 -11.6005 2.00000
26 -11.2832 2.00000
27 -11.2115 2.00000
28 -10.8628 2.00000
29 -10.8228 2.00000
30 -10.6569 2.00000
31 -10.5226 2.00000
32 -10.3377 2.00000
33 -10.3200 2.00000
34 -10.2136 2.00000
35 -10.2119 2.00000
36 -10.0912 2.00000
37 -10.0619 2.00000
38 -9.9821 2.00000
39 -9.9733 2.00000
40 -9.9460 2.00000
41 -9.6300 2.00000
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48 -9.0873 2.00000
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50 -8.7652 2.00000
51 -8.7470 2.00000
52 -8.6251 2.00000
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55 -8.2686 2.00000
56 -8.0358 2.00000
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61 -7.5862 2.00000
62 -7.5615 2.00000
63 -7.4987 2.00000
64 -7.3322 2.00000
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66 -7.0104 2.00000
67 -6.9350 2.00000
68 -6.8765 2.00000
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70 -6.7930 2.00000
71 -6.7786 2.00000
72 -6.7334 2.00000
73 -6.6835 2.00000
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75 -6.4877 2.00000
76 -6.4325 2.00000
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78 -6.2409 2.00000
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80 -6.1459 2.00000
81 -5.8605 2.00000
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84 -5.6682 2.00000
85 -5.6431 2.00000
86 -5.6326 2.00000
87 -5.6143 2.00000
88 -5.5110 2.00000
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91 -5.3620 2.00000
92 -5.2139 2.00000
93 -5.0788 2.00000
94 -5.0179 2.00000
95 -4.9725 2.00000
96 -4.9355 2.00000
97 -4.9274 2.00000
98 -4.9141 2.00000
99 -4.9036 2.00000
100 -4.8246 2.00000
101 -4.7273 2.00000
102 -4.6743 2.00000
103 -4.6468 2.00000
104 -4.6300 2.00000
105 -4.5940 2.00000
106 -4.5578 2.00000
107 -4.5425 2.00000
108 -4.5260 2.00000
109 -4.4518 2.00000
110 -4.4285 2.00000
111 -4.3861 2.00000
112 -4.3605 2.00000
113 -4.3450 2.00000
114 -4.2874 2.00000
115 -4.2382 2.00000
116 -4.1288 2.00000
117 -4.0749 2.00000
118 -4.0416 2.00000
119 -4.0357 2.00000
120 -4.0150 2.00000
121 -3.9968 2.00000
122 -3.9574 2.00000
123 -3.9215 2.00000
124 -3.7777 2.00000
125 -3.6796 2.00000
126 -3.6378 2.00000
127 -3.6260 2.00000
128 -3.6106 2.00000
129 -3.5153 2.00000
130 -3.4699 2.00000
131 -3.4451 2.00000
132 -3.4065 2.00000
133 -3.3868 2.00000
134 -3.3483 2.00000
135 -3.2940 2.00000
136 -3.1129 2.00000
137 -3.0778 2.00000
138 -2.5765 2.00000
139 -2.5490 2.00000
140 -2.5084 2.00000
141 -2.3864 2.00000
142 -2.3155 2.00000
143 -2.3073 2.00000
144 -2.2781 2.00000
145 -2.2605 2.00000
146 -2.2510 2.00000
147 -2.2459 2.00000
148 -2.2155 2.00000
149 -2.1690 2.00000
150 -2.1655 2.00000
151 -2.1455 2.00000
152 -2.0916 2.00000
153 -1.9948 2.00000
154 -1.9660 2.00000
155 -1.8915 2.00000
156 -1.8758 2.00000
157 -1.7194 2.00000
158 -1.6741 2.00000
159 -1.5621 2.00000
160 -1.3727 2.00050
161 -1.1007 2.05903
162 -0.8853 1.59531
163 -0.7690 0.66733
164 -0.5694 -0.07071
165 0.3852 -0.00000
166 0.7047 -0.00000
167 0.7083 -0.00000
168 0.7733 -0.00000
169 0.7810 -0.00000
170 0.7881 -0.00000
171 0.9644 -0.00000
172 0.9869 -0.00000
173 1.0272 -0.00000
174 1.0642 -0.00000
175 1.1176 -0.00000
176 1.2742 -0.00000
177 1.2929 -0.00000
178 1.4409 -0.00000
179 1.6447 -0.00000
180 1.6634 -0.00000
181 1.7735 -0.00000
182 1.7824 -0.00000
183 2.1427 -0.00000
184 2.1535 -0.00000
185 2.2159 -0.00000
186 2.2907 -0.00000
187 2.3291 -0.00000
188 2.3614 -0.00000
189 2.4726 -0.00000
190 2.5153 -0.00000
191 2.5394 -0.00000
192 2.5667 -0.00000
193 2.5868 -0.00000
194 2.6366 -0.00000
195 2.6486 -0.00000
196 2.8813 -0.00000
197 2.8904 -0.00000
198 2.9410 -0.00000
199 3.0507 -0.00000
200 3.1911 -0.00000
201 3.2352 -0.00000
202 3.2582 -0.00000
203 3.2641 -0.00000
204 3.2924 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0971 2.00000
2 -24.5977 2.00000
3 -24.4635 2.00000
4 -23.7970 2.00000
5 -23.3515 2.00000
6 -22.4180 2.00000
7 -21.4844 2.00000
8 -21.4827 2.00000
9 -21.4511 2.00000
10 -21.4495 2.00000
11 -21.3241 2.00000
12 -21.3061 2.00000
13 -20.7928 2.00000
14 -20.7914 2.00000
15 -20.7535 2.00000
16 -20.7510 2.00000
17 -20.7460 2.00000
18 -20.6473 2.00000
19 -20.5991 2.00000
20 -20.5017 2.00000
21 -20.4827 2.00000
22 -20.2266 2.00000
23 -15.4764 2.00000
24 -11.7567 2.00000
25 -11.7492 2.00000
26 -11.1264 2.00000
27 -11.1067 2.00000
28 -10.8895 2.00000
29 -10.8608 2.00000
30 -10.7533 2.00000
31 -10.7386 2.00000
32 -10.6369 2.00000
33 -10.5384 2.00000
34 -10.4427 2.00000
35 -10.4175 2.00000
36 -10.2544 2.00000
37 -10.2203 2.00000
38 -10.2034 2.00000
39 -10.1494 2.00000
40 -9.6423 2.00000
41 -9.6121 2.00000
42 -9.5792 2.00000
43 -9.4894 2.00000
44 -9.4712 2.00000
45 -9.3251 2.00000
46 -9.3201 2.00000
47 -9.3105 2.00000
48 -9.2192 2.00000
49 -9.1167 2.00000
50 -8.6137 2.00000
51 -8.5814 2.00000
52 -8.5428 2.00000
53 -8.3827 2.00000
54 -8.3743 2.00000
55 -8.2874 2.00000
56 -8.1984 2.00000
57 -7.9671 2.00000
58 -7.7585 2.00000
59 -7.6403 2.00000
60 -7.4673 2.00000
61 -7.4597 2.00000
62 -7.3836 2.00000
63 -7.3447 2.00000
64 -7.2769 2.00000
65 -7.1037 2.00000
66 -7.0596 2.00000
67 -6.7989 2.00000
68 -6.7670 2.00000
69 -6.7337 2.00000
70 -6.6100 2.00000
71 -6.5658 2.00000
72 -6.4669 2.00000
73 -6.4174 2.00000
74 -6.2739 2.00000
75 -6.2217 2.00000
76 -5.9975 2.00000
77 -5.9360 2.00000
78 -5.8926 2.00000
79 -5.8482 2.00000
80 -5.7838 2.00000
81 -5.7706 2.00000
82 -5.7228 2.00000
83 -5.6763 2.00000
84 -5.5954 2.00000
85 -5.5763 2.00000
86 -5.5179 2.00000
87 -5.3985 2.00000
88 -5.3860 2.00000
89 -5.3346 2.00000
90 -5.3033 2.00000
91 -5.2878 2.00000
92 -5.2542 2.00000
93 -5.2145 2.00000
94 -5.1192 2.00000
95 -5.1051 2.00000
96 -5.0658 2.00000
97 -4.9867 2.00000
98 -4.9186 2.00000
99 -4.9080 2.00000
100 -4.8704 2.00000
101 -4.8489 2.00000
102 -4.8258 2.00000
103 -4.8006 2.00000
104 -4.7754 2.00000
105 -4.6735 2.00000
106 -4.6115 2.00000
107 -4.5911 2.00000
108 -4.5712 2.00000
109 -4.5108 2.00000
110 -4.4422 2.00000
111 -4.4220 2.00000
112 -4.4129 2.00000
113 -4.3105 2.00000
114 -4.2792 2.00000
115 -4.2633 2.00000
116 -4.2100 2.00000
117 -4.1795 2.00000
118 -4.1221 2.00000
119 -4.0992 2.00000
120 -4.0569 2.00000
121 -3.9818 2.00000
122 -3.9415 2.00000
123 -3.9210 2.00000
124 -3.8798 2.00000
125 -3.8283 2.00000
126 -3.7910 2.00000
127 -3.7407 2.00000
128 -3.7329 2.00000
129 -3.7099 2.00000
130 -3.5817 2.00000
131 -3.5528 2.00000
132 -3.3993 2.00000
133 -3.3260 2.00000
134 -3.3051 2.00000
135 -3.2838 2.00000
136 -3.2516 2.00000
137 -3.1749 2.00000
138 -3.1583 2.00000
139 -3.0259 2.00000
140 -3.0039 2.00000
141 -2.9787 2.00000
142 -2.9386 2.00000
143 -2.8207 2.00000
144 -2.8011 2.00000
145 -2.5877 2.00000
146 -2.5361 2.00000
147 -2.3181 2.00000
148 -2.3062 2.00000
149 -2.2969 2.00000
150 -2.2588 2.00000
151 -2.2483 2.00000
152 -2.1482 2.00000
153 -2.1348 2.00000
154 -2.0772 2.00000
155 -2.0460 2.00000
156 -1.9642 2.00000
157 -1.9557 2.00000
158 -1.8472 2.00000
159 -1.8326 2.00000
160 -1.7771 2.00000
161 -1.7376 2.00000
162 -1.6194 2.00000
163 -1.6130 2.00000
164 -0.7728 0.69709
165 0.4458 -0.00000
166 0.4641 -0.00000
167 0.9224 -0.00000
168 0.9251 -0.00000
169 1.5891 -0.00000
170 1.6327 -0.00000
171 1.6925 -0.00000
172 1.6993 -0.00000
173 1.7143 -0.00000
174 1.7319 -0.00000
175 1.8532 -0.00000
176 1.8766 -0.00000
177 2.0604 -0.00000
178 2.0801 -0.00000
179 2.2571 -0.00000
180 2.2719 -0.00000
181 2.3209 -0.00000
182 2.3388 -0.00000
183 2.4369 -0.00000
184 2.4469 -0.00000
185 2.4526 -0.00000
186 2.4668 -0.00000
187 2.4875 -0.00000
188 2.5061 -0.00000
189 2.6737 -0.00000
190 2.6853 -0.00000
191 2.7163 -0.00000
192 2.7233 -0.00000
193 2.8863 -0.00000
194 2.9224 -0.00000
195 3.3943 -0.00000
196 3.4088 -0.00000
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198 3.5025 -0.00000
199 3.5589 -0.00000
200 3.5811 -0.00000
201 3.5950 -0.00000
202 3.6082 -0.00000
203 3.6953 -0.00000
204 3.7520 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0978 2.00000
2 -24.5980 2.00000
3 -24.4626 2.00000
4 -23.7975 2.00000
5 -23.3516 2.00000
6 -22.4185 2.00000
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10 -21.1119 2.00000
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14 -20.9038 2.00000
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16 -20.7526 2.00000
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20 -20.6005 2.00000
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106 -4.5827 2.00000
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128 -3.4311 2.00000
129 -3.3693 2.00000
130 -3.3554 2.00000
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133 -3.3145 2.00000
134 -3.2739 2.00000
135 -3.0838 2.00000
136 -3.0511 2.00000
137 -2.8975 2.00000
138 -2.8651 2.00000
139 -2.7497 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29720.48825-35413.74383 29254.70317 92.02409 38.94405 82.20209
Hartree 34103.28980-29052.41821 33209.27918 35.55760 47.67108 64.91839
E(xc) -1327.87095 -1329.59073 -1327.42143 0.25600 -0.06136 -0.02729
Local -68076.37428 60197.72379-66691.75014 -129.41238 -92.39805 -151.96831
n-local 893.50486 906.84834 909.52015 -0.84136 -0.13704 1.92178
augment -23.44572 -20.39528 -23.99941 -0.16545 0.18473 1.05024
Kinetic 4560.17873 4546.66609 4507.75830 0.42581 4.96712 1.59113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6726565 -20.3531693 -17.3535300 -2.1556944 -0.8294557 -0.3119618
in kB -4.3211869 -15.5041731 -13.2191763 -1.6421157 -0.6318438 -0.2376391
external PRESSURE = -11.0148454 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.399E+02 -.833E+02 0.321E+02 -.450E+02 0.842E+02 -.366E+02 0.506E+01 -.793E+00 0.447E+01 0.296E-03 0.436E-03 0.214E-03
-.412E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.528E+01 0.787E+00 -.468E+01 0.328E-04 0.518E-04 -.405E-04
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.853E+00 0.471E+01 0.301E-04 -.239E-03 -.130E-04
0.433E+02 -.866E+02 -.275E+02 -.486E+02 0.878E+02 0.318E+02 0.525E+01 -.120E+01 -.435E+01 -.226E-03 0.564E-03 0.226E-03
0.555E+02 -.103E+03 0.134E+02 -.616E+02 0.108E+03 -.179E+02 0.592E+01 -.434E+01 0.422E+01 -.433E-05 0.910E-03 -.509E-03
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.850E+00 -.471E+01 0.469E-04 -.235E-03 0.879E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.865E+00 0.465E+01 0.690E-05 0.570E-04 0.763E-05
-.294E+02 -.127E+03 0.334E+02 0.340E+02 0.133E+03 -.348E+02 -.454E+01 -.659E+01 0.138E+01 -.869E-04 0.750E-03 0.325E-03
0.370E+02 -.813E+02 0.299E+02 -.420E+02 0.821E+02 -.342E+02 0.509E+01 -.819E+00 0.432E+01 0.127E-03 0.595E-03 0.183E-03
-.413E+02 0.110E+03 -.309E+02 0.466E+02 -.111E+03 0.355E+02 -.528E+01 0.869E+00 -.467E+01 0.556E-06 0.494E-04 -.645E-04
-.416E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.847E+00 0.471E+01 0.160E-04 -.241E-03 -.199E-05
0.345E+02 -.855E+02 -.318E+02 -.395E+02 0.865E+02 0.362E+02 0.503E+01 -.991E+00 -.443E+01 -.539E-03 0.476E-03 0.355E-03
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.836E+00 -.471E+01 0.272E-04 -.234E-03 0.701E-04
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.526E+01 0.823E+00 0.466E+01 -.210E-04 0.560E-04 0.251E-04
0.526E+01 -.494E+02 -.618E+01 -.515E+01 0.425E+02 0.591E+01 -.118E+00 0.726E+01 0.297E+00 0.194E-03 -.203E-02 -.338E-03
0.639E+02 -.568E+03 -.103E+03 -.712E+02 0.581E+03 0.106E+03 0.720E+01 -.134E+02 -.268E+01 0.205E-02 0.124E-02 -.213E-02
-.224E+03 -.796E+03 -.719E+02 0.267E+03 0.812E+03 0.617E+02 -.431E+02 -.163E+02 0.103E+02 -.649E-02 0.130E-02 -.425E-02
0.867E+02 -.815E+03 0.360E+03 -.957E+02 0.830E+03 -.402E+03 0.895E+01 -.147E+02 0.422E+02 0.465E-02 0.216E-02 0.629E-02
0.415E+02 -.800E+03 -.330E+03 -.539E+02 0.817E+03 0.373E+03 0.125E+02 -.171E+02 -.431E+02 -.369E-02 0.176E-02 -.864E-02
0.213E+03 -.743E+03 -.950E+01 -.246E+03 0.750E+03 0.214E+02 0.337E+02 -.720E+01 -.120E+02 0.658E-02 0.334E-02 0.338E-02
0.217E+02 -.808E+03 -.381E+02 -.225E+02 0.856E+03 0.401E+02 0.856E+00 -.485E+02 -.199E+01 0.424E-03 -.852E-02 -.101E-02
-.236E+03 -.790E+03 0.246E+03 0.260E+03 0.800E+03 -.254E+03 -.241E+02 -.108E+02 0.843E+01 -.703E-02 0.219E-02 0.139E-01
-----------------------------------------------------------------------------------------------
-.623E+02 0.573E+02 0.285E+02 0.114E-12 -.909E-12 -.284E-13 0.623E+02 -.573E+02 -.285E+02 -.231E-02 0.571E-01 0.670E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50780 7.78870 0.68362 -0.003370 0.025509 0.015035
6.51097 9.75674 4.82155 0.005230 0.001588 -0.005959
0.76108 7.78518 2.09327 -0.004711 0.015931 0.001820
0.76372 9.71502 3.45000 -0.018880 -0.000623 0.013366
6.57418 13.69503 4.74833 -0.010892 0.049636 0.027493
0.80056 13.63056 3.33226 0.119733 0.012895 0.035953
6.53082 11.62485 0.70245 0.004418 -0.007778 -0.032271
6.47834 5.81639 4.79290 -0.000353 -0.011263 -0.010892
0.77103 11.62381 2.10652 0.008062 -0.045703 -0.048331
0.73023 5.79766 3.40269 0.000685 0.003105 0.003433
2.64588 16.76253 5.60433 0.230843 0.060896 -0.144758
6.50939 7.79800 6.12153 0.003416 0.004718 0.017315
6.51756 9.72834 10.17535 -0.005562 -0.005916 -0.029275
0.76390 7.82737 7.52265 -0.001650 -0.012975 -0.031637
0.76803 9.81704 8.79464 -0.007239 -0.053660 0.054260
6.51632 13.62348 10.28299 0.042781 0.012080 -0.009686
0.80107 13.74064 8.96829 0.090066 0.098311 -0.178159
6.52137 11.74840 6.10138 -0.009355 -0.019489 0.026383
6.47866 5.79701 10.21590 0.000601 0.007131 -0.000489
0.76691 11.82355 7.51756 -0.014010 -0.026762 0.036898
0.73317 5.82680 8.82987 -0.000770 -0.007822 0.010295
2.67461 7.78580 0.68212 0.004488 0.007013 0.020397
2.67642 9.78827 4.82504 0.007424 -0.043339 -0.050566
4.58917 7.79344 2.09426 0.009462 0.011604 -0.002022
4.59382 9.72507 3.45202 0.031844 -0.019673 0.003045
2.74268 13.72076 4.69857 0.026838 0.211815 0.157954
4.67245 13.63326 3.32909 -0.090034 0.077026 0.073185
2.69502 11.60215 0.73772 0.021621 -0.037947 0.013554
2.64604 5.82188 4.79110 0.001384 -0.011641 -0.013423
4.62571 11.62655 2.09592 0.019553 -0.005625 0.017933
4.56217 5.80362 3.40281 0.002479 0.009112 0.000918
2.67384 7.81428 6.11139 0.005909 -0.027237 0.037773
2.67791 9.72589 10.18230 0.011288 0.001081 -0.029414
4.58837 7.80663 7.51605 0.006688 0.005680 -0.014353
4.59426 9.78166 8.80385 0.019268 -0.017506 0.049094
2.69375 13.57936 10.33297 0.048690 0.039616 -0.010803
4.58336 13.66723 8.93507 0.050803 0.081723 -0.041041
2.67660 11.78079 6.10311 0.017424 0.121135 -0.023155
2.64759 5.79589 10.21746 0.003083 -0.015065 -0.007906
4.59592 11.76373 7.50166 0.014173 0.022871 0.019513
4.56199 5.81396 8.82829 0.001835 -0.008099 0.008188
4.56743 16.71342 8.06973 -0.139576 0.045485 0.034177
2.82440 15.10624 5.57438 0.028658 -0.152507 -0.216276
0.84799 14.93892 2.28493 -0.054040 -0.022459 -0.041465
2.56407 4.51929 5.86115 -0.004784 0.023900 0.012115
0.64596 4.48733 2.34193 0.003303 0.016199 0.001063
2.79800 14.90772 0.51807 0.004880 0.009883 0.073440
1.10483 15.22318 8.28639 -0.018174 -0.568377 0.317015
2.56202 4.48916 0.44454 -0.000380 0.003830 0.001695
0.64797 4.53937 7.74166 0.000860 0.019764 -0.000738
6.61430 14.98822 5.77939 0.023737 -0.117686 0.000229
4.71349 14.96121 2.30302 0.002910 -0.052683 -0.032688
6.39371 4.51405 5.86310 0.001624 0.009414 0.003241
4.47946 4.49463 2.34017 0.002041 0.017831 0.002929
6.59413 14.94296 0.48396 -0.008690 0.022595 0.030066
4.57480 15.07530 8.07741 0.037372 0.116509 0.060362
6.39443 4.48949 0.44260 0.006813 0.014650 -0.004471
4.47972 4.52322 7.74451 0.002987 0.009629 -0.000210
0.08306 15.02006 1.62800 -0.004469 0.047580 -0.007569
7.15314 4.43468 6.51670 0.002752 -0.008286 0.001465
1.40346 4.39951 1.68844 0.001448 -0.003540 0.004369
2.01971 15.04603 1.14477 0.004532 0.018536 0.015130
0.40493 15.69362 7.80897 -0.180037 0.338274 -0.279533
7.15246 4.40195 1.09543 -0.001703 -0.007563 -0.000858
1.40949 4.44866 7.09173 0.001728 0.001800 0.001469
7.17407 15.76887 5.58485 0.039161 0.150559 0.015192
3.93470 15.04606 1.65881 0.033430 0.019216 0.013434
3.32390 4.42857 6.51242 0.002958 0.006639 -0.000025
5.23734 4.40743 1.68689 -0.002414 -0.006994 0.004293
5.83010 15.05365 1.13835 0.010210 0.020437 0.003000
3.32019 4.40351 1.09749 -0.000558 -0.007641 -0.000997
5.24012 4.43854 7.09217 0.001006 -0.007793 0.003003
3.30899 19.13242 7.16320 -0.016065 0.317967 0.023868
3.39383 17.41055 7.03679 -0.115216 0.253453 0.113761
6.06014 17.19411 7.74488 -0.200316 -0.085176 0.104266
2.31488 17.24294 4.10027 -0.090138 0.050993 -0.027144
4.17932 17.23518 9.52722 0.173881 -0.109080 0.126943
1.06157 16.89292 6.11442 0.103678 -0.031596 -0.101344
3.29143 20.10560 7.20429 -0.009135 -0.305669 0.004052
4.37390 17.37062 5.30284 -0.287535 -0.550446 -0.216920
-----------------------------------------------------------------------------------
total drift: 0.051523 0.006250 0.043921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4570079930 eV
energy without entropy= -445.4114186037 energy(sigma->0) = -445.44181153
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.927 0.061 1.712
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.718
5 0.706 0.921 0.164 1.791
6 0.712 0.922 0.154 1.787
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.059 1.726
10 0.706 0.916 0.148 1.771
11 0.597 0.894 0.463 1.954
12 0.725 0.926 0.057 1.709
13 0.723 0.929 0.062 1.714
14 0.725 0.922 0.057 1.705
15 0.724 0.920 0.060 1.703
16 0.711 0.927 0.152 1.790
17 0.707 0.924 0.162 1.792
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.771
20 0.727 0.912 0.055 1.694
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.923 0.056 1.703
25 0.723 0.931 0.062 1.716
26 0.704 0.910 0.171 1.784
27 0.713 0.918 0.152 1.783
28 0.726 0.945 0.060 1.731
29 0.706 0.914 0.148 1.768
30 0.726 0.941 0.059 1.726
31 0.706 0.916 0.148 1.770
32 0.725 0.924 0.057 1.706
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.922 0.060 1.706
36 0.710 0.937 0.154 1.801
37 0.704 0.918 0.168 1.790
38 0.725 0.918 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.699
41 0.706 0.915 0.148 1.769
42 0.627 0.950 0.482 2.058
43 1.237 2.963 0.005 4.205
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.194
48 1.250 2.934 0.011 4.195
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.248 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.970 0.005 4.211
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.133 0.007 0.000 0.141
74 1.030 2.017 0.007 3.055
75 1.474 3.747 0.006 5.227
76 1.474 3.751 0.005 5.231
77 1.475 3.747 0.006 5.228
78 1.471 3.751 0.004 5.226
79 1.471 3.743 0.007 5.221
80 1.489 3.655 0.003 5.148
--------------------------------------------------
tot 61.84 110.29 5.00 177.12
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 796.945
User time (sec): 795.092
System time (sec): 1.852
Elapsed time (sec): 797.126
Maximum memory used (kb): 1573148.
Average memory used (kb): N/A
Minor page faults: 167393
Major page faults: 0
Voluntary context switches: 10320