iterations/neb0_image04_iter39_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 16:58:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.37
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.525- 76 1.59 78 1.63 43 1.65 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.100 0.542 0.823- 48 1.66 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.845 0.228 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.099 0.465 0.694- 18 2.38 15 2.38 38 2.39 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.35 2 2.36 23 2.36
26 0.355 0.540 0.435- 43 1.63 27 2.36 6 2.36 38 2.38
27 0.605 0.538 0.309- 52 1.68 26 2.36 30 2.37 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.600 0.459 0.194- 25 2.34 27 2.37 7 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.596 0.540 0.822- 56 1.63 36 2.36 16 2.37 40 2.38
38 0.349 0.464 0.563- 23 2.38 26 2.38 40 2.38 20 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.602 0.660 0.740- 77 1.60 75 1.60 56 1.64 74 1.69
43 0.357 0.594 0.519- 26 1.63 11 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.130 0.599 0.753- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.744- 37 1.63 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.032 0.623 0.733- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.622 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.437 0.746 0.654- 79 0.95
74 0.465 0.684 0.633- 11 1.67 42 1.69
75 0.804 0.675 0.721- 42 1.60
76 0.362 0.679 0.387- 11 1.59
77 0.557 0.680 0.876- 42 1.60
78 0.129 0.669 0.552- 11 1.63
79 0.417 0.782 0.676- 73 0.95
80 0.595 0.747 0.508-
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)
0.848306900 0.307105960 0.062971180
0.848759150 0.385113320 0.444605980
0.098274330 0.307001620 0.192993410
0.098491340 0.383133040 0.317901020
0.855498520 0.541250940 0.436839700
0.104129570 0.537506640 0.307560780
0.849244840 0.458451850 0.065001980
0.844961510 0.229293680 0.442203570
0.099550450 0.458365460 0.193023590
0.094835400 0.228544050 0.313899410
0.334638740 0.658580550 0.524854140
0.848720320 0.307667800 0.564512770
0.849042130 0.383549850 0.938970540
0.098693200 0.308092750 0.693797050
0.099423860 0.386274890 0.812533950
0.849228260 0.537458050 0.948750620
0.100168180 0.541564980 0.823164880
0.850021650 0.464013710 0.562128980
0.844974740 0.228493200 0.942746520
0.099078390 0.465355740 0.693500040
0.095039070 0.229340420 0.814849730
0.348337840 0.307080340 0.063010600
0.348862210 0.385135130 0.444288120
0.598346390 0.307071020 0.192916490
0.599099430 0.383113100 0.317951300
0.354622680 0.540450810 0.434765780
0.605436840 0.538372250 0.308567410
0.350305400 0.458278910 0.066309810
0.344953460 0.229067670 0.442036820
0.600496760 0.458792150 0.194427780
0.594989130 0.228660190 0.313876170
0.348449040 0.307531700 0.564313460
0.349479380 0.383667660 0.939483700
0.598515950 0.307881140 0.693525740
0.599160270 0.385855330 0.812312420
0.348232330 0.536763260 0.951038690
0.596244610 0.540472200 0.822427970
0.349349780 0.464148100 0.562548400
0.344988710 0.228458300 0.942819940
0.599858910 0.464431410 0.692646450
0.594955950 0.229226960 0.814791530
0.602166800 0.660039330 0.740392780
0.356994090 0.593943300 0.519206340
0.111538020 0.589532690 0.211542990
0.333925020 0.177862060 0.541211420
0.083630270 0.176917080 0.215920720
0.362397980 0.588611700 0.046720980
0.129604330 0.599297470 0.752920780
0.333738040 0.176958730 0.041123950
0.083935740 0.178580270 0.714466190
0.853215620 0.594041620 0.525964510
0.614180110 0.589776790 0.211104600
0.833773770 0.178138670 0.541492460
0.583936280 0.177053520 0.215852860
0.861721420 0.589398510 0.044788220
0.594757000 0.595380200 0.743694770
0.833886840 0.177003090 0.041061320
0.583815840 0.178369070 0.714677860
0.011935270 0.593538940 0.151253420
0.933065170 0.174719000 0.601574810
0.182679220 0.173299640 0.155868770
0.262502380 0.593702280 0.106029500
0.032055980 0.622712030 0.733027330
0.932863760 0.173400090 0.101198510
0.183393700 0.174960550 0.654586720
0.942148850 0.621826580 0.520714990
0.513292910 0.593892770 0.151850080
0.433116740 0.174402430 0.601339060
0.682899360 0.173435860 0.155725710
0.762095820 0.594083330 0.105008620
0.432777850 0.173376210 0.101195180
0.683201470 0.174871000 0.654687570
0.436829170 0.745643520 0.654179590
0.464784480 0.684344390 0.633073880
0.803521530 0.674713590 0.720850010
0.362078250 0.678544780 0.387117230
0.556568720 0.680237260 0.876089640
0.128770210 0.668594600 0.552246490
0.417428920 0.781714570 0.675820930
0.595050150 0.746900650 0.507802150
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)
0.84830690 0.30710596 0.06297118
0.84875915 0.38511332 0.44460598
0.09827433 0.30700162 0.19299341
0.09849134 0.38313304 0.31790102
0.85549852 0.54125094 0.43683970
0.10412957 0.53750664 0.30756078
0.84924484 0.45845185 0.06500198
0.84496151 0.22929368 0.44220357
0.09955045 0.45836546 0.19302359
0.09483540 0.22854405 0.31389941
0.33463874 0.65858055 0.52485414
0.84872032 0.30766780 0.56451277
0.84904213 0.38354985 0.93897054
0.09869320 0.30809275 0.69379705
0.09942386 0.38627489 0.81253395
0.84922826 0.53745805 0.94875062
0.10016818 0.54156498 0.82316488
0.85002165 0.46401371 0.56212898
0.84497474 0.22849320 0.94274652
0.09907839 0.46535574 0.69350004
0.09503907 0.22934042 0.81484973
0.34833784 0.30708034 0.06301060
0.34886221 0.38513513 0.44428812
0.59834639 0.30707102 0.19291649
0.59909943 0.38311310 0.31795130
0.35462268 0.54045081 0.43476578
0.60543684 0.53837225 0.30856741
0.35030540 0.45827891 0.06630981
0.34495346 0.22906767 0.44203682
0.60049676 0.45879215 0.19442778
0.59498913 0.22866019 0.31387617
0.34844904 0.30753170 0.56431346
0.34947938 0.38366766 0.93948370
0.59851595 0.30788114 0.69352574
0.59916027 0.38585533 0.81231242
0.34823233 0.53676326 0.95103869
0.59624461 0.54047220 0.82242797
0.34934978 0.46414810 0.56254840
0.34498871 0.22845830 0.94281994
0.59985891 0.46443141 0.69264645
0.59495595 0.22922696 0.81479153
0.60216680 0.66003933 0.74039278
0.35699409 0.59394330 0.51920634
0.11153802 0.58953269 0.21154299
0.33392502 0.17786206 0.54121142
0.08363027 0.17691708 0.21592072
0.36239798 0.58861170 0.04672098
0.12960433 0.59929747 0.75292078
0.33373804 0.17695873 0.04112395
0.08393574 0.17858027 0.71446619
0.85321562 0.59404162 0.52596451
0.61418011 0.58977679 0.21110460
0.83377377 0.17813867 0.54149246
0.58393628 0.17705352 0.21585286
0.86172142 0.58939851 0.04478822
0.59475700 0.59538020 0.74369477
0.83388684 0.17700309 0.04106132
0.58381584 0.17836907 0.71467786
0.01193527 0.59353894 0.15125342
0.93306517 0.17471900 0.60157481
0.18267922 0.17329964 0.15586877
0.26250238 0.59370228 0.10602950
0.03205598 0.62271203 0.73302733
0.93286376 0.17340009 0.10119851
0.18339370 0.17496055 0.65458672
0.94214885 0.62182658 0.52071499
0.51329291 0.59389277 0.15185008
0.43311674 0.17440243 0.60133906
0.68289936 0.17343586 0.15572571
0.76209582 0.59408333 0.10500862
0.43277785 0.17337621 0.10119518
0.68320147 0.17487100 0.65468757
0.43682917 0.74564352 0.65417959
0.46478448 0.68434439 0.63307388
0.80352153 0.67471359 0.72085001
0.36207825 0.67854478 0.38711723
0.55656872 0.68023726 0.87608964
0.12877021 0.66859460 0.55224649
0.41742892 0.78171457 0.67582093
0.59505015 0.74690065 0.50780215
position of ions in cartesian coordinates (Angst):
6.50066061 7.77782696 0.68243505
6.50412624 9.75345696 4.81831060
0.75308602 7.77518443 2.09151976
0.75474899 9.70330400 3.44517601
6.55577071 13.70782956 4.73414541
0.79795531 13.61300067 3.33311614
6.50784813 11.61084324 0.70444336
6.47502455 5.80713760 4.79227506
0.76286505 11.60865531 2.09184683
0.72673315 5.78815232 3.40180952
2.56437013 16.67934273 5.68798078
6.50382868 7.79205624 6.11777166
6.50629475 9.71386021 10.17586787
0.75629586 7.80281861 7.51885902
0.76189498 9.78287512 8.80564167
6.50772108 13.61177007 10.28185714
0.76759878 13.71578300 8.92085183
6.51380091 11.75170402 6.09193791
6.47512593 5.78686448 10.21678915
0.75924761 11.78569254 7.51564024
0.72829390 5.80832135 8.83073838
2.66934770 7.77717811 0.68286225
2.67336600 9.75400933 4.81486587
4.58518822 7.77694207 2.09068616
4.59095884 9.70279899 3.44572091
2.71750906 13.68756530 4.71166980
4.63952305 13.63492328 3.34402525
2.68442531 11.60646333 0.71861665
2.64341286 5.80141362 4.79046795
4.60166672 11.61946175 2.10706440
4.55946120 5.79109370 3.40155766
2.67019984 7.78860934 6.11561169
2.67809544 9.71684389 10.18142912
4.58648758 7.79745933 7.51591876
4.59142507 9.77224926 8.80324090
2.66853917 13.59417368 10.30665355
4.56908207 13.68810703 8.91286574
2.67710230 11.75510761 6.09648327
2.64368298 5.78598060 10.21758482
4.59677881 11.76228278 7.50638967
4.55920694 5.80544783 8.83010766
4.61446441 16.71628808 8.02382906
2.73568141 15.04232680 5.62677410
0.85472700 14.93062281 2.29254638
2.55890082 4.50457010 5.86524887
0.64086712 4.48063735 2.33998898
2.77709196 14.90729764 0.50632741
0.99317094 15.17792758 8.15959825
2.55746797 4.48169219 0.44567094
0.64320797 4.52275963 7.74285586
6.53827662 15.04481688 5.70001415
4.70652360 14.93680494 2.28779544
6.38929178 4.51157558 5.86829458
4.47476211 4.48409286 2.33925357
6.60345741 14.92722454 0.48538159
4.55768237 15.07871802 8.05961358
6.39015824 4.48281566 0.44499220
4.47383916 4.51741074 7.74514979
0.09146117 15.03208590 1.63917264
7.15017170 4.42496834 6.51942263
1.39988913 4.38902134 1.68919039
2.01158199 15.03622268 1.14906926
0.24564818 15.77092941 7.94400776
7.14862828 4.39156536 1.09671456
1.40536426 4.43108588 7.09392648
7.21978085 15.74850433 5.64312373
3.93341490 15.04104707 1.64563880
3.31901689 4.41695082 6.51686774
5.23312609 4.39247128 1.68764001
5.84001648 15.04587323 1.13800572
3.31641994 4.39096057 1.09667848
5.23544118 4.42881792 7.09501941
3.34746561 18.88431692 7.08951430
3.56168995 17.33184289 6.86078624
6.15746584 17.08793132 7.81203898
2.77464184 17.18496081 4.19529007
4.26504176 17.22782489 9.49441121
0.98677900 16.93296056 5.98483880
3.19879956 19.79785954 7.32404713
4.55992880 18.91615524 5.50318393
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2352
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090019E+04 (-0.1161276E+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 = 22711.64927315
-Hartree energ DENC = -36889.23772578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66780547
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00005295
eigenvalues EBANDS = -542.14811330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.01853947 eV
energy without entropy = 2090.01859242 energy(sigma->0) = 2090.01855712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2231034E+04 (-0.2139800E+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 = 22711.64927315
-Hartree energ DENC = -36889.23772578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66780547
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01017799
eigenvalues EBANDS = -2773.17210050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.01557277 eV
energy without entropy = -141.00539478 energy(sigma->0) = -141.01218011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3249606E+03 (-0.3214814E+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 = 22711.64927315
-Hartree energ DENC = -36889.23772578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66780547
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02860389
eigenvalues EBANDS = -3098.11431707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.97621524 eV
energy without entropy = -465.94761135 energy(sigma->0) = -465.96668061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1248643E+02 (-0.1243187E+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 = 22711.64927315
-Hartree energ DENC = -36889.23772578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66780547
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03044059
eigenvalues EBANDS = -3110.59890544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.46264031 eV
energy without entropy = -478.43219972 energy(sigma->0) = -478.45249345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4604624E+00 (-0.4602231E+00)
number of electron 326.0000035 magnetization
augmentation part 12.2625105 magnetization
Broyden mixing:
rms(total) = 0.43069E+01 rms(broyden)= 0.43037E+01
rms(prec ) = 0.45030E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -36889.23772578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66780547
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03046372
eigenvalues EBANDS = -3111.05934472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.92310271 eV
energy without entropy = -478.89263899 energy(sigma->0) = -478.91294814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3135245E+02 (-0.1465035E+02)
number of electron 326.0000021 magnetization
augmentation part 8.4338506 magnetization
Broyden mixing:
rms(total) = 0.38535E+01 rms(broyden)= 0.38513E+01
rms(prec ) = 0.41490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5831
0.5831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37286.57126577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36497547
PAW double counting = 19949.40794970 -19280.65630089
entropy T*S EENTRO = -0.01922487
eigenvalues EBANDS = -2702.62793391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.57065292 eV
energy without entropy = -447.55142805 energy(sigma->0) = -447.56424463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7011537E+01 (-0.3129278E+02)
number of electron 326.0000047 magnetization
augmentation part 9.4427255 magnetization
Broyden mixing:
rms(total) = 0.21014E+01 rms(broyden)= 0.20985E+01
rms(prec ) = 0.22185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7755
1.1549 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37318.43537816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20344586
PAW double counting = 23974.10288030 -23304.08228975
entropy T*S EENTRO = -0.02999703
eigenvalues EBANDS = -2678.87199894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.58219037 eV
energy without entropy = -454.55219334 energy(sigma->0) = -454.57219136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6023079E+01 (-0.9027410E+00)
number of electron 326.0000048 magnetization
augmentation part 9.5109842 magnetization
Broyden mixing:
rms(total) = 0.12785E+01 rms(broyden)= 0.12783E+01
rms(prec ) = 0.13884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
0.4478 0.9581 2.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37361.85637711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51903313
PAW double counting = 29235.64857479 -28566.21716716
entropy T*S EENTRO = 0.01131326
eigenvalues EBANDS = -2633.19563564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.55911138 eV
energy without entropy = -448.57042465 energy(sigma->0) = -448.56288247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2541527E+01 (-0.2150789E+01)
number of electron 326.0000043 magnetization
augmentation part 9.0021589 magnetization
Broyden mixing:
rms(total) = 0.92001E+00 rms(broyden)= 0.91570E+00
rms(prec ) = 0.99173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
2.0430 0.9883 0.4293 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37389.93905139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59739019
PAW double counting = 35094.94265522 -34426.53209186
entropy T*S EENTRO = 0.01521892
eigenvalues EBANDS = -2607.63285276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01758432 eV
energy without entropy = -446.03280324 energy(sigma->0) = -446.02265730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.8021597E+00 (-0.4059901E+00)
number of electron 326.0000039 magnetization
augmentation part 8.9080145 magnetization
Broyden mixing:
rms(total) = 0.10206E+01 rms(broyden)= 0.10194E+01
rms(prec ) = 0.10803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8333
1.9920 0.9823 0.4368 0.3778 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37390.77541031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69524202
PAW double counting = 35240.89182087 -34572.35706563
entropy T*S EENTRO = 0.02960688
eigenvalues EBANDS = -2606.23076580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21542463 eV
energy without entropy = -445.24503150 energy(sigma->0) = -445.22529359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5699249E+00 (-0.6142595E-01)
number of electron 326.0000042 magnetization
augmentation part 9.0509234 magnetization
Broyden mixing:
rms(total) = 0.65256E+00 rms(broyden)= 0.65174E+00
rms(prec ) = 0.70871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8859
1.7594 0.9247 0.9247 0.9179 0.4686 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37389.97033257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42642320
PAW double counting = 34920.43381004 -34251.64173703
entropy T*S EENTRO = -0.00781825
eigenvalues EBANDS = -2606.41699246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.64549971 eV
energy without entropy = -444.63768146 energy(sigma->0) = -444.64289362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4774808E+00 (-0.1004207E+01)
number of electron 326.0000044 magnetization
augmentation part 9.4793748 magnetization
Broyden mixing:
rms(total) = 0.72063E+00 rms(broyden)= 0.71555E+00
rms(prec ) = 0.82483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
2.1684 0.9836 0.9836 0.7508 0.7508 0.4494 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37388.72313211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.95452240
PAW double counting = 34058.66889502 -33389.32395660
entropy T*S EENTRO = -0.01127290
eigenvalues EBANDS = -2608.21918367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12298051 eV
energy without entropy = -445.11170761 energy(sigma->0) = -445.11922288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8342860E+00 (-0.9025939E-01)
number of electron 326.0000033 magnetization
augmentation part 8.9752308 magnetization
Broyden mixing:
rms(total) = 0.58057E+00 rms(broyden)= 0.57745E+00
rms(prec ) = 0.62969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
2.1404 0.9675 0.9675 0.7643 0.7643 0.4544 0.2945 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37390.15031850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22208381
PAW double counting = 35018.22678903 -34349.01703611
entropy T*S EENTRO = -0.09778390
eigenvalues EBANDS = -2607.00357620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28869452 eV
energy without entropy = -444.19091062 energy(sigma->0) = -444.25609989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1194884E+00 (-0.5272784E-01)
number of electron 326.0000041 magnetization
augmentation part 9.0984919 magnetization
Broyden mixing:
rms(total) = 0.32872E+00 rms(broyden)= 0.32655E+00
rms(prec ) = 0.34681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8573
2.1284 1.4334 1.1728 0.7858 0.5793 0.5793 0.4619 0.2873 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37390.71547769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08599193
PAW double counting = 34959.35513692 -34290.08891832
entropy T*S EENTRO = -0.02249407
eigenvalues EBANDS = -2606.31459228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16920616 eV
energy without entropy = -444.14671209 energy(sigma->0) = -444.16170814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8593784E-01 (-0.1977880E+00)
number of electron 326.0000038 magnetization
augmentation part 9.2908751 magnetization
Broyden mixing:
rms(total) = 0.55515E+00 rms(broyden)= 0.55011E+00
rms(prec ) = 0.59799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
2.1373 2.1373 0.7214 0.7214 0.9530 0.6318 0.6318 0.3929 0.2835 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37388.48894320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14691998
PAW double counting = 34694.10419109 -34024.63198911
entropy T*S EENTRO = -0.06150524
eigenvalues EBANDS = -2608.85496486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25514400 eV
energy without entropy = -444.19363876 energy(sigma->0) = -444.23464225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1606454E+00 (-0.3772601E-01)
number of electron 326.0000038 magnetization
augmentation part 9.2096521 magnetization
Broyden mixing:
rms(total) = 0.23392E+00 rms(broyden)= 0.23306E+00
rms(prec ) = 0.24657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8754
2.1181 2.1181 0.7306 0.7306 0.9702 0.8268 0.8268 0.4561 0.3359 0.2579
0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37385.64662154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16539913
PAW double counting = 34649.74522889 -33980.20786183
entropy T*S EENTRO = -0.08652317
eigenvalues EBANDS = -2611.59526746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09449862 eV
energy without entropy = -444.00797545 energy(sigma->0) = -444.06565756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1229553E-01 (-0.6438514E-02)
number of electron 326.0000041 magnetization
augmentation part 9.2113121 magnetization
Broyden mixing:
rms(total) = 0.62669E-01 rms(broyden)= 0.55733E-01
rms(prec ) = 0.61784E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
2.4809 1.8121 1.8121 0.7231 0.7231 0.7841 0.7841 0.6946 0.5124 0.3717
0.2673 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37385.27463302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18401594
PAW double counting = 34712.86400849 -34043.35760667
entropy T*S EENTRO = -0.06235832
eigenvalues EBANDS = -2611.99136792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10679415 eV
energy without entropy = -444.04443582 energy(sigma->0) = -444.08600804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3205533E-01 (-0.3622968E-02)
number of electron 326.0000040 magnetization
augmentation part 9.1694457 magnetization
Broyden mixing:
rms(total) = 0.66305E-01 rms(broyden)= 0.65546E-01
rms(prec ) = 0.73630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
2.5648 2.0540 2.0540 0.7941 0.7941 0.8841 0.6895 0.6895 0.6946 0.4847
0.3627 0.2602 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37386.50720896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33899057
PAW double counting = 34850.78313266 -34181.32267572
entropy T*S EENTRO = -0.05475126
eigenvalues EBANDS = -2610.90748413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13884948 eV
energy without entropy = -444.08409822 energy(sigma->0) = -444.12059906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3517008E-02 (-0.9636883E-03)
number of electron 326.0000040 magnetization
augmentation part 9.1859785 magnetization
Broyden mixing:
rms(total) = 0.25565E-01 rms(broyden)= 0.25262E-01
rms(prec ) = 0.27904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
2.5668 1.8410 1.8410 1.1431 1.1431 0.8349 0.8349 0.6734 0.6734 0.6022
0.4992 0.3647 0.2631 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37386.98504130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39065962
PAW double counting = 34897.43756810 -34227.99018461
entropy T*S EENTRO = -0.06286022
eigenvalues EBANDS = -2610.46365545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14236649 eV
energy without entropy = -444.07950627 energy(sigma->0) = -444.12141308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1968217E-02 (-0.2127063E-03)
number of electron 326.0000040 magnetization
augmentation part 9.1864952 magnetization
Broyden mixing:
rms(total) = 0.25732E-01 rms(broyden)= 0.25702E-01
rms(prec ) = 0.27899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9966
2.6518 1.7875 1.7875 1.8454 1.0372 0.8968 0.8968 0.6913 0.6913 0.6495
0.6495 0.4865 0.3635 0.2626 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37386.06544305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37960575
PAW double counting = 34858.37044444 -34188.90736310
entropy T*S EENTRO = -0.06418777
eigenvalues EBANDS = -2611.38853833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14433470 eV
energy without entropy = -444.08014693 energy(sigma->0) = -444.12293878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2730892E-02 (-0.1957833E-03)
number of electron 326.0000040 magnetization
augmentation part 9.1850016 magnetization
Broyden mixing:
rms(total) = 0.21528E-01 rms(broyden)= 0.21479E-01
rms(prec ) = 0.24102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
2.6908 1.9523 1.9523 1.7629 1.0591 1.0591 0.8487 0.8487 0.6940 0.6940
0.7925 0.6600 0.4923 0.3640 0.2627 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37385.20133157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37848402
PAW double counting = 34850.10547785 -34180.64405313
entropy T*S EENTRO = -0.06178756
eigenvalues EBANDS = -2612.25500257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14706559 eV
energy without entropy = -444.08527804 energy(sigma->0) = -444.12646974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2705869E-02 (-0.1255706E-03)
number of electron 326.0000041 magnetization
augmentation part 9.1952928 magnetization
Broyden mixing:
rms(total) = 0.80062E-02 rms(broyden)= 0.76761E-02
rms(prec ) = 0.90934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
3.1707 2.5415 1.8164 1.8164 1.1374 1.1374 0.8892 0.8892 0.6949 0.6949
0.8063 0.8063 0.6822 0.4917 0.3640 0.2627 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37384.79069751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37815491
PAW double counting = 34853.00453516 -34183.54573592
entropy T*S EENTRO = -0.06024048
eigenvalues EBANDS = -2612.66693496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14977146 eV
energy without entropy = -444.08953098 energy(sigma->0) = -444.12969130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2430467E-02 (-0.8952593E-04)
number of electron 326.0000041 magnetization
augmentation part 9.1996573 magnetization
Broyden mixing:
rms(total) = 0.13865E-01 rms(broyden)= 0.13832E-01
rms(prec ) = 0.15586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
3.7017 2.4344 1.9994 1.4517 1.4517 1.0905 1.0905 0.8853 0.8853 0.6944
0.6944 0.7551 0.7551 0.6483 0.4917 0.3640 0.2627 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37384.31279300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37880722
PAW double counting = 34851.35367789 -34181.89308706
entropy T*S EENTRO = -0.06100909
eigenvalues EBANDS = -2613.14894524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15220193 eV
energy without entropy = -444.09119284 energy(sigma->0) = -444.13186557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8213031E-03 (-0.3826224E-04)
number of electron 326.0000041 magnetization
augmentation part 9.1948438 magnetization
Broyden mixing:
rms(total) = 0.42308E-02 rms(broyden)= 0.41447E-02
rms(prec ) = 0.46501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
4.4177 2.4693 2.2303 1.6351 1.6351 1.0071 1.0071 0.8339 0.8339 0.6946
0.6946 0.8224 0.8224 0.6988 0.6988 0.4917 0.3640 0.2627 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37384.09076060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38504904
PAW double counting = 34857.10304806 -34187.64657195
entropy T*S EENTRO = -0.06164101
eigenvalues EBANDS = -2613.37329413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15302323 eV
energy without entropy = -444.09138223 energy(sigma->0) = -444.13247623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.5188108E-03 (-0.1290767E-04)
number of electron 326.0000041 magnetization
augmentation part 9.1972696 magnetization
Broyden mixing:
rms(total) = 0.75985E-02 rms(broyden)= 0.75910E-02
rms(prec ) = 0.85821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
5.0145 2.6195 2.0413 2.0413 1.3222 1.3222 1.0068 1.0068 0.9398 0.9398
0.8163 0.8163 0.6963 0.6963 0.6739 0.6739 0.4916 0.3640 0.2627 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37383.98717593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38477238
PAW double counting = 34858.61653525 -34189.16112595
entropy T*S EENTRO = -0.06131792
eigenvalues EBANDS = -2613.47637722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15354204 eV
energy without entropy = -444.09222412 energy(sigma->0) = -444.13310274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4770140E-03 (-0.2146640E-04)
number of electron 326.0000041 magnetization
augmentation part 9.1929389 magnetization
Broyden mixing:
rms(total) = 0.34642E-02 rms(broyden)= 0.33808E-02
rms(prec ) = 0.37708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
5.8780 2.7421 2.3176 1.7085 1.7085 1.3577 1.0913 1.0913 1.0214 0.8554
0.8554 0.6959 0.6959 0.7655 0.7655 0.6439 0.6439 0.4916 0.3640 0.2627
0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37383.68527493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38061865
PAW double counting = 34856.34807459 -34186.89072373
entropy T*S EENTRO = -0.06173293
eigenvalues EBANDS = -2613.77612807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15401906 eV
energy without entropy = -444.09228613 energy(sigma->0) = -444.13344141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1966929E-03 (-0.2674180E-05)
number of electron 326.0000041 magnetization
augmentation part 9.1937864 magnetization
Broyden mixing:
rms(total) = 0.96608E-03 rms(broyden)= 0.95776E-03
rms(prec ) = 0.10924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
6.4333 2.9914 2.3031 1.7354 1.7354 1.4478 1.1377 1.1377 0.9949 0.9949
0.8904 0.8904 0.6967 0.6967 0.7779 0.7779 0.6585 0.6585 0.4916 0.3640
0.2627 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37383.65314475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38027595
PAW double counting = 34858.35890924 -34188.90207247
entropy T*S EENTRO = -0.06148816
eigenvalues EBANDS = -2613.80784291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15421575 eV
energy without entropy = -444.09272759 energy(sigma->0) = -444.13371970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1034582E-03 (-0.8476577E-06)
number of electron 326.0000041 magnetization
augmentation part 9.1936698 magnetization
Broyden mixing:
rms(total) = 0.11313E-02 rms(broyden)= 0.11301E-02
rms(prec ) = 0.12832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
6.9241 3.1613 2.3784 1.9996 1.9996 1.4209 1.4209 1.0912 1.0912 0.8653
0.8653 0.9354 0.9354 0.6963 0.6963 0.7803 0.7803 0.6554 0.6554 0.4916
0.3640 0.2627 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37383.59477655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37877358
PAW double counting = 34857.36620228 -34187.90888065
entropy T*S EENTRO = -0.06143691
eigenvalues EBANDS = -2613.86534831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15431921 eV
energy without entropy = -444.09288230 energy(sigma->0) = -444.13384024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6095892E-04 (-0.5197475E-06)
number of electron 326.0000041 magnetization
augmentation part 9.1940087 magnetization
Broyden mixing:
rms(total) = 0.71751E-03 rms(broyden)= 0.71536E-03
rms(prec ) = 0.78407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
7.1401 3.2812 2.7082 1.9574 1.8014 1.8014 1.1188 1.1188 1.1411 1.1411
1.1530 0.8727 0.8727 0.6964 0.6964 0.9085 0.7835 0.7835 0.6564 0.6564
0.4916 0.3640 0.2627 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37383.57350365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37819796
PAW double counting = 34856.68594053 -34187.22897573
entropy T*S EENTRO = -0.06139686
eigenvalues EBANDS = -2613.88578977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15438017 eV
energy without entropy = -444.09298331 energy(sigma->0) = -444.13391455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2900173E-04 (-0.3702072E-06)
number of electron 326.0000041 magnetization
augmentation part 9.1943585 magnetization
Broyden mixing:
rms(total) = 0.43105E-03 rms(broyden)= 0.42703E-03
rms(prec ) = 0.48246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
7.3300 3.3751 2.7846 2.2931 1.8567 1.8567 1.3151 1.3151 1.0872 1.0872
1.0354 0.8683 0.8683 0.6963 0.6963 0.8820 0.8820 0.7783 0.7783 0.2627
0.2514 0.3640 0.4916 0.6583 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37383.56610617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37855347
PAW double counting = 34856.52585039 -34187.06898381
entropy T*S EENTRO = -0.06141464
eigenvalues EBANDS = -2613.89345578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15440917 eV
energy without entropy = -444.09299453 energy(sigma->0) = -444.13393762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1102660E-04 (-0.1299006E-06)
number of electron 326.0000041 magnetization
augmentation part 9.1943227 magnetization
Broyden mixing:
rms(total) = 0.41665E-03 rms(broyden)= 0.41619E-03
rms(prec ) = 0.45735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
7.3525 3.5271 2.7951 2.2076 1.8567 1.8567 1.2774 1.2774 1.1047 1.1047
1.3416 0.8746 0.8746 0.9948 0.9948 0.6964 0.6964 0.8789 0.7797 0.7797
0.2514 0.2627 0.3640 0.4916 0.6567 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37383.55922576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37884022
PAW double counting = 34856.83710281 -34187.38032219
entropy T*S EENTRO = -0.06140744
eigenvalues EBANDS = -2613.90055518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15442020 eV
energy without entropy = -444.09301276 energy(sigma->0) = -444.13395105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6130569E-05 (-0.5637149E-07)
number of electron 326.0000041 magnetization
augmentation part 9.1943227 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.64927315
-Hartree energ DENC = -37383.55068660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37882628
PAW double counting = 34856.93804104 -34187.48130007
entropy T*S EENTRO = -0.06141886
eigenvalues EBANDS = -2613.90903547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15442633 eV
energy without entropy = -444.09300747 energy(sigma->0) = -444.13395337
--------------------------------------------------------------------------------------------------------
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 -89.9294 2 -89.9613 3 -89.9283 4 -89.9284 5 -90.0718
6 -90.0879 7 -89.8057 8 -90.2671 9 -89.7978 10 -90.2602
11 -90.3581 12 -89.9004 13 -89.9316 14 -89.9104 15 -89.9877
16 -90.0820 17 -90.0605 18 -89.9138 19 -90.2569 20 -89.9348
21 -90.2687 22 -89.9267 23 -89.9750 24 -89.9289 25 -89.9283
26 -90.1445 27 -90.0786 28 -89.7715 29 -90.2717 30 -89.7954
31 -90.2594 32 -89.9062 33 -89.9312 34 -89.9082 35 -89.9814
36 -90.0174 37 -90.1511 38 -89.9380 39 -90.2569 40 -89.9453
41 -90.2679 42 -90.3181 43 -76.5926 44 -76.8476 45 -77.0404
46 -77.0414 47 -76.7847 48 -76.5317 49 -77.0415 50 -77.0436
51 -76.5388 52 -76.8131 53 -77.0341 54 -77.0388 55 -76.8277
56 -76.6733 57 -77.0410 58 -77.0381 59 -40.0468 60 -40.3434
61 -40.3757 62 -40.0094 63 -40.3596 64 -40.3723 65 -40.3485
66 -40.3117 67 -39.9806 68 -40.3509 69 -40.3722 70 -39.9874
71 -40.3752 72 -40.3432 73 -37.8513 74 -68.2679 75 -80.6880
76 -80.3235 77 -80.3989 78 -80.9293 79 -77.8132 80 -77.7146
E-fermi : -0.9803 XC(G=0): -5.5447 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1514 2.00000
2 -25.0179 2.00000
3 -24.4341 2.00000
4 -24.4264 2.00000
5 -22.2152 2.00000
6 -21.7827 2.00000
7 -21.7391 2.00000
8 -21.6377 2.00000
9 -21.2510 2.00000
10 -21.2502 2.00000
11 -21.2478 2.00000
12 -21.2465 2.00000
13 -21.0624 2.00000
14 -21.0380 2.00000
15 -20.8513 2.00000
16 -20.8113 2.00000
17 -20.7572 2.00000
18 -20.7506 2.00000
19 -20.7366 2.00000
20 -20.6307 2.00000
21 -20.4830 2.00000
22 -20.3968 2.00000
23 -15.3370 2.00000
24 -12.4351 2.00000
25 -11.7493 2.00000
26 -11.4387 2.00000
27 -11.3577 2.00000
28 -11.0030 2.00000
29 -10.9929 2.00000
30 -10.8037 2.00000
31 -10.6810 2.00000
32 -10.4959 2.00000
33 -10.4750 2.00000
34 -10.3691 2.00000
35 -10.3651 2.00000
36 -10.2561 2.00000
37 -10.2245 2.00000
38 -10.1389 2.00000
39 -10.1217 2.00000
40 -10.1002 2.00000
41 -9.7724 2.00000
42 -9.7208 2.00000
43 -9.7080 2.00000
44 -9.6828 2.00000
45 -9.5577 2.00000
46 -9.3748 2.00000
47 -9.3179 2.00000
48 -9.2331 2.00000
49 -9.1440 2.00000
50 -8.9214 2.00000
51 -8.8984 2.00000
52 -8.7602 2.00000
53 -8.7291 2.00000
54 -8.5250 2.00000
55 -8.3649 2.00000
56 -8.1720 2.00000
57 -8.0623 2.00000
58 -7.9800 2.00000
59 -7.8677 2.00000
60 -7.8554 2.00000
61 -7.7422 2.00000
62 -7.7068 2.00000
63 -7.6320 2.00000
64 -7.5292 2.00000
65 -7.2027 2.00000
66 -7.1077 2.00000
67 -7.0532 2.00000
68 -6.9965 2.00000
69 -6.9499 2.00000
70 -6.9343 2.00000
71 -6.8927 2.00000
72 -6.8422 2.00000
73 -6.8273 2.00000
74 -6.7189 2.00000
75 -6.6455 2.00000
76 -6.5906 2.00000
77 -6.4599 2.00000
78 -6.3553 2.00000
79 -6.3094 2.00000
80 -6.1790 2.00000
81 -6.0089 2.00000
82 -5.9022 2.00000
83 -5.8130 2.00000
84 -5.7854 2.00000
85 -5.7561 2.00000
86 -5.7535 2.00000
87 -5.6614 2.00000
88 -5.6245 2.00000
89 -5.5974 2.00000
90 -5.5082 2.00000
91 -5.3906 2.00000
92 -5.3394 2.00000
93 -5.2022 2.00000
94 -5.1576 2.00000
95 -5.1019 2.00000
96 -5.0659 2.00000
97 -5.0644 2.00000
98 -4.9983 2.00000
99 -4.9229 2.00000
100 -4.8755 2.00000
101 -4.8258 2.00000
102 -4.7912 2.00000
103 -4.7652 2.00000
104 -4.7402 2.00000
105 -4.7035 2.00000
106 -4.6960 2.00000
107 -4.6667 2.00000
108 -4.5920 2.00000
109 -4.5751 2.00000
110 -4.5332 2.00000
111 -4.5108 2.00000
112 -4.4785 2.00000
113 -4.4451 2.00000
114 -4.4366 2.00000
115 -4.4073 2.00000
116 -4.2761 2.00000
117 -4.2460 2.00000
118 -4.1857 2.00000
119 -4.1809 2.00000
120 -4.1256 2.00000
121 -4.1194 2.00000
122 -4.0474 2.00000
123 -3.8174 2.00000
124 -3.8076 2.00000
125 -3.7815 2.00000
126 -3.7677 2.00000
127 -3.6553 2.00000
128 -3.6031 2.00000
129 -3.5677 2.00000
130 -3.5511 2.00000
131 -3.5117 2.00000
132 -3.5082 2.00000
133 -3.2713 2.00000
134 -3.2289 2.00000
135 -3.0107 2.00000
136 -2.7186 2.00000
137 -2.6950 2.00000
138 -2.6227 2.00000
139 -2.5290 2.00000
140 -2.4104 2.00000
141 -2.4009 2.00000
142 -2.3902 2.00000
143 -2.3652 2.00000
144 -2.3350 2.00000
145 -2.3188 2.00000
146 -2.3110 2.00000
147 -2.2997 2.00000
148 -2.2476 2.00000
149 -2.2062 2.00000
150 -2.1716 2.00000
151 -2.0362 2.00000
152 -2.0309 2.00000
153 -2.0202 2.00000
154 -1.9591 2.00000
155 -1.8724 2.00000
156 -1.8177 2.00000
157 -1.7114 2.00000
158 -1.5198 2.00092
159 -1.4375 2.00571
160 -1.2714 2.05919
161 -1.0992 1.83499
162 -1.0466 1.52774
163 -0.9634 0.85712
164 -0.7226 -0.06975
165 0.2329 -0.00000
166 0.5500 -0.00000
167 0.5578 -0.00000
168 0.6270 -0.00000
169 0.6299 -0.00000
170 0.6363 -0.00000
171 0.8128 -0.00000
172 0.8374 -0.00000
173 0.8794 -0.00000
174 0.9178 -0.00000
175 0.9816 -0.00000
176 1.1214 -0.00000
177 1.1405 -0.00000
178 1.2925 -0.00000
179 1.4837 -0.00000
180 1.5090 -0.00000
181 1.6195 -0.00000
182 1.6275 -0.00000
183 1.9895 -0.00000
184 1.9968 -0.00000
185 2.0617 -0.00000
186 2.1404 -0.00000
187 2.1743 -0.00000
188 2.2008 -0.00000
189 2.3233 -0.00000
190 2.3682 -0.00000
191 2.3862 -0.00000
192 2.4093 -0.00000
193 2.4440 -0.00000
194 2.4773 -0.00000
195 2.5005 -0.00000
196 2.7269 -0.00000
197 2.7306 -0.00000
198 2.7891 -0.00000
199 2.9065 -0.00000
200 3.0669 -0.00000
201 3.0945 -0.00000
202 3.1028 -0.00000
203 3.1086 -0.00000
204 3.1272 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1499 2.00000
2 -25.0182 2.00000
3 -24.4333 2.00000
4 -24.4260 2.00000
5 -22.2145 2.00000
6 -21.6258 2.00000
7 -21.6234 2.00000
8 -21.5924 2.00000
9 -21.5901 2.00000
10 -21.4733 2.00000
11 -21.4551 2.00000
12 -20.9323 2.00000
13 -20.9296 2.00000
14 -20.8928 2.00000
15 -20.8895 2.00000
16 -20.8406 2.00000
17 -20.7830 2.00000
18 -20.7284 2.00000
19 -20.6630 2.00000
20 -20.6450 2.00000
21 -20.6054 2.00000
22 -20.3961 2.00000
23 -15.3362 2.00000
24 -11.9061 2.00000
25 -11.9012 2.00000
26 -11.2732 2.00000
27 -11.2593 2.00000
28 -11.0488 2.00000
29 -11.0139 2.00000
30 -10.8966 2.00000
31 -10.8894 2.00000
32 -10.7973 2.00000
33 -10.6870 2.00000
34 -10.6044 2.00000
35 -10.5781 2.00000
36 -10.4143 2.00000
37 -10.3668 2.00000
38 -10.3575 2.00000
39 -10.3071 2.00000
40 -9.7786 2.00000
41 -9.7680 2.00000
42 -9.7386 2.00000
43 -9.6436 2.00000
44 -9.6231 2.00000
45 -9.4791 2.00000
46 -9.4657 2.00000
47 -9.4635 2.00000
48 -9.3958 2.00000
49 -9.3223 2.00000
50 -8.7413 2.00000
51 -8.7325 2.00000
52 -8.6797 2.00000
53 -8.5299 2.00000
54 -8.5198 2.00000
55 -8.4332 2.00000
56 -8.3260 2.00000
57 -8.1022 2.00000
58 -7.8998 2.00000
59 -7.8076 2.00000
60 -7.6150 2.00000
61 -7.6076 2.00000
62 -7.5301 2.00000
63 -7.5090 2.00000
64 -7.3974 2.00000
65 -7.2818 2.00000
66 -7.0208 2.00000
67 -6.9441 2.00000
68 -6.8843 2.00000
69 -6.8111 2.00000
70 -6.7466 2.00000
71 -6.7312 2.00000
72 -6.6536 2.00000
73 -6.5674 2.00000
74 -6.4322 2.00000
75 -6.2214 2.00000
76 -6.1076 2.00000
77 -6.0892 2.00000
78 -6.0334 2.00000
79 -5.9857 2.00000
80 -5.9461 2.00000
81 -5.8850 2.00000
82 -5.8580 2.00000
83 -5.7311 2.00000
84 -5.6793 2.00000
85 -5.6421 2.00000
86 -5.5908 2.00000
87 -5.5416 2.00000
88 -5.5164 2.00000
89 -5.4707 2.00000
90 -5.4428 2.00000
91 -5.4325 2.00000
92 -5.3976 2.00000
93 -5.3211 2.00000
94 -5.2655 2.00000
95 -5.2380 2.00000
96 -5.1658 2.00000
97 -5.0715 2.00000
98 -5.0564 2.00000
99 -5.0077 2.00000
100 -4.9939 2.00000
101 -4.9610 2.00000
102 -4.9436 2.00000
103 -4.9194 2.00000
104 -4.7901 2.00000
105 -4.7470 2.00000
106 -4.7168 2.00000
107 -4.7015 2.00000
108 -4.6945 2.00000
109 -4.6013 2.00000
110 -4.5782 2.00000
111 -4.5670 2.00000
112 -4.5003 2.00000
113 -4.4863 2.00000
114 -4.3973 2.00000
115 -4.3701 2.00000
116 -4.3176 2.00000
117 -4.2799 2.00000
118 -4.2618 2.00000
119 -4.2354 2.00000
120 -4.1263 2.00000
121 -4.1157 2.00000
122 -4.0421 2.00000
123 -3.9995 2.00000
124 -3.9655 2.00000
125 -3.8993 2.00000
126 -3.8949 2.00000
127 -3.8712 2.00000
128 -3.7518 2.00000
129 -3.7059 2.00000
130 -3.5249 2.00000
131 -3.5006 2.00000
132 -3.4279 2.00000
133 -3.4021 2.00000
134 -3.3342 2.00000
135 -3.3261 2.00000
136 -3.1678 2.00000
137 -3.1597 2.00000
138 -3.1478 2.00000
139 -3.0936 2.00000
140 -3.0203 2.00000
141 -2.9599 2.00000
142 -2.9251 2.00000
143 -2.7607 2.00000
144 -2.6853 2.00000
145 -2.4086 2.00000
146 -2.4055 2.00000
147 -2.3391 2.00000
148 -2.2990 2.00000
149 -2.2862 2.00000
150 -2.2401 2.00000
151 -2.2241 2.00000
152 -2.1273 2.00000
153 -2.1151 2.00000
154 -2.0419 2.00000
155 -2.0219 2.00000
156 -1.9903 2.00000
157 -1.9597 2.00000
158 -1.9231 2.00000
159 -1.8976 2.00000
160 -1.7722 2.00000
161 -1.7432 2.00000
162 -1.4353 2.00596
163 -1.0950 1.81542
164 -0.9721 0.92988
165 0.3011 -0.00000
166 0.3093 -0.00000
167 0.7686 -0.00000
168 0.7722 -0.00000
169 1.4548 -0.00000
170 1.4847 -0.00000
171 1.5465 -0.00000
172 1.5510 -0.00000
173 1.5647 -0.00000
174 1.5789 -0.00000
175 1.7144 -0.00000
176 1.7205 -0.00000
177 1.9051 -0.00000
178 1.9176 -0.00000
179 2.1223 -0.00000
180 2.1343 -0.00000
181 2.1781 -0.00000
182 2.1919 -0.00000
183 2.2869 -0.00000
184 2.2905 -0.00000
185 2.3057 -0.00000
186 2.3181 -0.00000
187 2.3349 -0.00000
188 2.3396 -0.00000
189 2.5259 -0.00000
190 2.5302 -0.00000
191 2.5555 -0.00000
192 2.5641 -0.00000
193 2.7353 -0.00000
194 2.7581 -0.00000
195 3.2491 -0.00000
196 3.2583 -0.00000
197 3.3443 -0.00000
198 3.3563 -0.00000
199 3.4127 -0.00000
200 3.4235 -0.00000
201 3.4473 -0.00000
202 3.4553 -0.00000
203 3.5526 -0.00000
204 3.5811 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1509 2.00000
2 -25.0173 2.00000
3 -24.4334 2.00000
4 -24.4264 2.00000
5 -22.2148 2.00000
6 -21.7665 2.00000
7 -21.7561 2.00000
8 -21.6374 2.00000
9 -21.2505 2.00000
10 -21.2495 2.00000
11 -21.2484 2.00000
12 -21.2468 2.00000
13 -21.0623 2.00000
14 -21.0379 2.00000
15 -20.8557 2.00000
16 -20.7888 2.00000
17 -20.7713 2.00000
18 -20.7545 2.00000
19 -20.7369 2.00000
20 -20.6236 2.00000
21 -20.4872 2.00000
22 -20.3962 2.00000
23 -15.3369 2.00000
24 -12.1885 2.00000
25 -12.1523 2.00000
26 -11.5396 2.00000
27 -11.4963 2.00000
28 -10.8993 2.00000
29 -10.8306 2.00000
30 -10.4909 2.00000
31 -10.4240 2.00000
32 -10.4128 2.00000
33 -10.4021 2.00000
34 -10.3323 2.00000
35 -10.2402 2.00000
36 -10.2359 2.00000
37 -10.2136 2.00000
38 -10.1859 2.00000
39 -10.1586 2.00000
40 -10.1287 2.00000
41 -10.1111 2.00000
42 -9.7921 2.00000
43 -9.7450 2.00000
44 -9.7228 2.00000
45 -9.7094 2.00000
46 -9.4121 2.00000
47 -9.3872 2.00000
48 -9.3505 2.00000
49 -9.2370 2.00000
50 -8.8781 2.00000
51 -8.8562 2.00000
52 -8.8356 2.00000
53 -8.7964 2.00000
54 -8.3507 2.00000
55 -8.3374 2.00000
56 -8.3346 2.00000
57 -8.2913 2.00000
58 -8.0236 2.00000
59 -7.9052 2.00000
60 -7.7853 2.00000
61 -7.7694 2.00000
62 -7.5725 2.00000
63 -7.5149 2.00000
64 -7.1021 2.00000
65 -7.0541 2.00000
66 -6.9536 2.00000
67 -6.9370 2.00000
68 -6.9236 2.00000
69 -6.9189 2.00000
70 -6.9084 2.00000
71 -6.8837 2.00000
72 -6.8407 2.00000
73 -6.7959 2.00000
74 -6.7111 2.00000
75 -6.6604 2.00000
76 -6.6213 2.00000
77 -6.5436 2.00000
78 -6.3715 2.00000
79 -6.2573 2.00000
80 -6.2150 2.00000
81 -6.1500 2.00000
82 -6.0503 2.00000
83 -5.9204 2.00000
84 -5.7463 2.00000
85 -5.6708 2.00000
86 -5.6051 2.00000
87 -5.5575 2.00000
88 -5.5453 2.00000
89 -5.5080 2.00000
90 -5.4942 2.00000
91 -5.4873 2.00000
92 -5.4742 2.00000
93 -5.4653 2.00000
94 -5.4097 2.00000
95 -5.3417 2.00000
96 -5.2514 2.00000
97 -5.1863 2.00000
98 -5.0221 2.00000
99 -4.9644 2.00000
100 -4.9440 2.00000
101 -4.8735 2.00000
102 -4.8640 2.00000
103 -4.8608 2.00000
104 -4.7793 2.00000
105 -4.6885 2.00000
106 -4.6542 2.00000
107 -4.6406 2.00000
108 -4.6327 2.00000
109 -4.6072 2.00000
110 -4.5804 2.00000
111 -4.5036 2.00000
112 -4.4770 2.00000
113 -4.4624 2.00000
114 -4.3832 2.00000
115 -4.3395 2.00000
116 -4.3141 2.00000
117 -4.2701 2.00000
118 -4.2478 2.00000
119 -4.2201 2.00000
120 -4.0126 2.00000
121 -3.9569 2.00000
122 -3.7222 2.00000
123 -3.6959 2.00000
124 -3.6668 2.00000
125 -3.6490 2.00000
126 -3.5307 2.00000
127 -3.5095 2.00000
128 -3.5013 2.00000
129 -3.4978 2.00000
130 -3.4740 2.00000
131 -3.4356 2.00000
132 -3.2193 2.00000
133 -3.2041 2.00000
134 -3.0524 2.00000
135 -3.0406 2.00000
136 -3.0107 2.00000
137 -2.8731 2.00000
138 -2.8303 2.00000
139 -2.7658 2.00000
140 -2.7540 2.00000
141 -2.7210 2.00000
142 -2.7065 2.00000
143 -2.3505 2.00000
144 -2.3381 2.00000
145 -2.3034 2.00000
146 -2.2625 2.00000
147 -2.2515 2.00000
148 -2.1732 2.00000
149 -2.1352 2.00000
150 -2.0649 2.00000
151 -2.0566 2.00000
152 -2.0279 2.00000
153 -1.9562 2.00000
154 -1.7346 2.00000
155 -1.7241 2.00000
156 -1.6699 2.00001
157 -1.6381 2.00003
158 -1.4367 2.00581
159 -1.3303 2.03286
160 -1.3197 2.03738
161 -1.1493 2.00126
162 -1.1042 1.85715
163 -1.0533 1.57410
164 -0.9557 0.79329
165 0.2736 -0.00000
166 0.3388 -0.00000
167 0.8827 -0.00000
168 0.8974 -0.00000
169 0.9060 -0.00000
170 0.9157 -0.00000
171 0.9921 -0.00000
172 1.0013 -0.00000
173 1.0123 -0.00000
174 1.0243 -0.00000
175 1.0351 -0.00000
176 1.0461 -0.00000
177 1.0948 -0.00000
178 1.1305 -0.00000
179 1.4301 -0.00000
180 1.4448 -0.00000
181 1.5842 -0.00000
182 1.6284 -0.00000
183 1.6757 -0.00000
184 1.7446 -0.00000
185 1.7758 -0.00000
186 1.7992 -0.00000
187 1.8973 -0.00000
188 1.9196 -0.00000
189 2.0129 -0.00000
190 2.0299 -0.00000
191 2.2877 -0.00000
192 2.4007 -0.00000
193 2.4104 -0.00000
194 2.4192 -0.00000
195 2.4465 -0.00000
196 2.4764 -0.00000
197 2.5370 -0.00000
198 2.5836 -0.00000
199 2.8027 -0.00000
200 2.8885 -0.00000
201 2.9951 -0.00000
202 3.0582 -0.00000
203 3.0668 -0.00000
204 3.0774 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1501 2.00000
2 -25.0186 2.00000
3 -24.4336 2.00000
4 -24.4260 2.00000
5 -22.2147 2.00000
6 -21.6137 2.00000
7 -21.6106 2.00000
8 -21.6062 2.00000
9 -21.6042 2.00000
10 -21.4735 2.00000
11 -21.4554 2.00000
12 -20.9179 2.00000
13 -20.9158 2.00000
14 -20.9060 2.00000
15 -20.9020 2.00000
16 -20.8446 2.00000
17 -20.7870 2.00000
18 -20.7205 2.00000
19 -20.6577 2.00000
20 -20.6357 2.00000
21 -20.6200 2.00000
22 -20.3963 2.00000
23 -15.3362 2.00000
24 -11.6775 2.00000
25 -11.6730 2.00000
26 -11.6483 2.00000
27 -11.6365 2.00000
28 -11.1149 2.00000
29 -11.0852 2.00000
30 -11.0790 2.00000
31 -11.0595 2.00000
32 -10.6169 2.00000
33 -10.5192 2.00000
34 -10.4926 2.00000
35 -10.4871 2.00000
36 -10.1563 2.00000
37 -9.9373 2.00000
38 -9.9368 2.00000
39 -9.9252 2.00000
40 -9.9194 2.00000
41 -9.9123 2.00000
42 -9.8813 2.00000
43 -9.8666 2.00000
44 -9.5652 2.00000
45 -9.5257 2.00000
46 -9.5022 2.00000
47 -9.4909 2.00000
48 -9.4600 2.00000
49 -9.3943 2.00000
50 -9.3072 2.00000
51 -9.2539 2.00000
52 -8.6330 2.00000
53 -8.3076 2.00000
54 -8.2982 2.00000
55 -8.2926 2.00000
56 -8.2864 2.00000
57 -8.2464 2.00000
58 -8.2007 2.00000
59 -7.9683 2.00000
60 -7.7062 2.00000
61 -7.5739 2.00000
62 -7.1389 2.00000
63 -7.1007 2.00000
64 -7.0610 2.00000
65 -7.0379 2.00000
66 -6.9635 2.00000
67 -6.9151 2.00000
68 -6.9090 2.00000
69 -6.8576 2.00000
70 -6.8241 2.00000
71 -6.7921 2.00000
72 -6.6706 2.00000
73 -6.5835 2.00000
74 -6.5400 2.00000
75 -6.5191 2.00000
76 -6.4806 2.00000
77 -6.1917 2.00000
78 -6.1453 2.00000
79 -6.0699 2.00000
80 -5.9892 2.00000
81 -5.8634 2.00000
82 -5.7607 2.00000
83 -5.7389 2.00000
84 -5.6676 2.00000
85 -5.6287 2.00000
86 -5.6194 2.00000
87 -5.5668 2.00000
88 -5.5554 2.00000
89 -5.4792 2.00000
90 -5.3994 2.00000
91 -5.3613 2.00000
92 -5.2835 2.00000
93 -5.2486 2.00000
94 -5.2417 2.00000
95 -5.2151 2.00000
96 -5.1821 2.00000
97 -5.1636 2.00000
98 -5.1482 2.00000
99 -5.0858 2.00000
100 -5.0678 2.00000
101 -4.9858 2.00000
102 -4.8992 2.00000
103 -4.8648 2.00000
104 -4.7537 2.00000
105 -4.6900 2.00000
106 -4.6550 2.00000
107 -4.6197 2.00000
108 -4.5735 2.00000
109 -4.4361 2.00000
110 -4.4035 2.00000
111 -4.3995 2.00000
112 -4.3969 2.00000
113 -4.3800 2.00000
114 -4.2988 2.00000
115 -4.2260 2.00000
116 -4.1940 2.00000
117 -4.1666 2.00000
118 -4.1358 2.00000
119 -4.1226 2.00000
120 -4.1089 2.00000
121 -4.0847 2.00000
122 -4.0741 2.00000
123 -4.0514 2.00000
124 -4.0064 2.00000
125 -3.9988 2.00000
126 -3.9180 2.00000
127 -3.9136 2.00000
128 -3.8560 2.00000
129 -3.8228 2.00000
130 -3.7086 2.00000
131 -3.6982 2.00000
132 -3.6237 2.00000
133 -3.5710 2.00000
134 -3.4031 2.00000
135 -3.3381 2.00000
136 -3.3275 2.00000
137 -3.3022 2.00000
138 -3.0183 2.00000
139 -3.0161 2.00000
140 -2.9982 2.00000
141 -2.9546 2.00000
142 -2.9469 2.00000
143 -2.6050 2.00000
144 -2.5679 2.00000
145 -2.5361 2.00000
146 -2.5003 2.00000
147 -2.4889 2.00000
148 -2.4799 2.00000
149 -2.4589 2.00000
150 -2.4452 2.00000
151 -2.3270 2.00000
152 -2.0636 2.00000
153 -2.0302 2.00000
154 -1.9852 2.00000
155 -1.9659 2.00000
156 -1.9146 2.00000
157 -1.8866 2.00000
158 -1.8032 2.00000
159 -1.8005 2.00000
160 -1.7623 2.00000
161 -1.7423 2.00000
162 -1.4354 2.00596
163 -1.0950 1.81553
164 -0.9696 0.90944
165 1.0629 -0.00000
166 1.0651 -0.00000
167 1.0811 -0.00000
168 1.0818 -0.00000
169 1.1655 -0.00000
170 1.1826 -0.00000
171 1.1942 -0.00000
172 1.1990 -0.00000
173 1.2491 -0.00000
174 1.2601 -0.00000
175 1.3136 -0.00000
176 1.3177 -0.00000
177 1.6791 -0.00000
178 1.6884 -0.00000
179 1.7042 -0.00000
180 1.7112 -0.00000
181 2.0592 -0.00000
182 2.0686 -0.00000
183 2.0799 -0.00000
184 2.0886 -0.00000
185 2.5861 -0.00000
186 2.5936 -0.00000
187 2.6288 -0.00000
188 2.6423 -0.00000
189 2.7031 -0.00000
190 2.7205 -0.00000
191 2.7828 -0.00000
192 2.8320 -0.00000
193 3.0606 -0.00000
194 3.0613 -0.00000
195 3.0701 -0.00000
196 3.0803 -0.00000
197 3.2258 -0.00000
198 3.2587 -0.00000
199 3.2617 -0.00000
200 3.2910 -0.00000
201 3.6785 -0.00000
202 3.6913 -0.00000
203 3.7135 -0.00000
204 3.7299 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.203 26.797 0.001 0.001 0.000 0.003 0.003 0.000
26.797 37.397 0.002 0.002 0.000 0.004 0.004 0.000
0.001 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013
0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000
0.003 0.004 -0.001 8.013 -0.000 -0.001 14.953 -0.000
0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.953
total augmentation occupancy for first ion, spin component: 1
5.539 -2.068 -0.002 0.017 -0.004 0.004 -0.004 0.001
-2.068 0.886 -0.016 -0.026 0.003 0.002 0.005 -0.001
-0.002 -0.016 2.991 0.003 0.007 -0.668 0.003 -0.002
0.017 -0.026 0.003 2.899 0.005 0.004 -0.650 -0.001
-0.004 0.003 0.007 0.005 2.861 -0.002 -0.001 -0.635
0.004 0.002 -0.668 0.004 -0.002 0.158 -0.002 0.001
-0.004 0.005 0.003 -0.650 -0.001 -0.002 0.153 0.000
0.001 -0.001 -0.002 -0.001 -0.635 0.001 0.000 0.150
------------------------ 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 28751.39589-34240.64382 28200.83148 93.22436 -36.50191 -67.14579
Hartree 33144.23285-27926.16184 32165.41623 67.46001 -44.55264 -54.54624
E(xc) -1327.82976 -1329.34327 -1327.42343 0.01042 0.15131 -0.14282
Local -66147.54785 57906.86943-64602.98929 -167.38632 78.45933 113.85117
n-local 893.45213 909.42334 909.07099 1.06528 -2.10479 3.62077
augment -23.19794 -21.81130 -23.29675 0.04958 0.68773 1.65933
Kinetic 4560.20770 4539.92288 4514.94418 4.24455 5.50048 1.63311
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7303305 -17.1879213 -18.8899339 -1.3321240 1.6395057 -1.0704753
in kB -3.6033633 -13.0930227 -14.3895431 -1.0147550 1.2489053 -0.8154422
external PRESSURE = -10.3619764 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.325E+00 0.142E+03 0.264E+01 0.300E+00 -.142E+03 -.314E+01 0.290E-01 0.539E+00 0.506E+00 -.488E-05 -.297E-03 0.261E-04
-.134E+00 0.831E+02 -.255E+01 0.127E+00 -.833E+02 0.223E+01 0.988E-02 0.277E+00 0.333E+00 0.106E-05 0.216E-03 0.491E-04
-.252E+00 0.142E+03 -.227E+01 0.221E+00 -.143E+03 0.280E+01 0.333E-01 0.506E+00 -.524E+00 -.327E-05 -.274E-03 -.651E-04
0.300E+00 0.884E+02 -.116E+01 -.312E+00 -.880E+02 0.107E+01 0.165E-01 -.436E+00 0.853E-01 -.497E-05 0.155E-03 -.104E-03
0.247E+01 -.310E+02 0.555E+02 -.152E+01 0.317E+02 -.570E+02 -.919E+00 -.669E+00 0.143E+01 0.388E-05 0.277E-03 -.215E-03
0.111E+02 -.380E+02 -.339E+02 -.113E+02 0.370E+02 0.354E+02 0.126E+00 0.907E+00 -.161E+01 0.892E-06 0.358E-03 0.282E-03
-.829E+00 0.287E+02 0.877E+00 0.840E+00 -.281E+02 -.161E+01 -.755E-02 -.597E+00 0.711E+00 -.582E-05 0.572E-03 -.923E-04
-.289E+01 0.210E+03 0.520E+02 0.290E+01 -.209E+03 -.534E+02 -.571E-02 -.105E+01 0.146E+01 0.474E-06 0.961E-04 -.226E-03
0.207E+01 0.291E+02 -.101E+01 -.194E+01 -.285E+02 0.172E+01 -.140E+00 -.666E+00 -.716E+00 -.132E-04 0.630E-03 0.217E-03
-.293E+01 0.212E+03 -.506E+02 0.293E+01 -.210E+03 0.520E+02 -.588E-02 -.128E+01 -.142E+01 0.120E-04 0.182E-04 -.698E-04
-.495E+01 -.349E+03 0.168E+02 0.952E+01 0.349E+03 -.152E+02 -.431E+01 -.179E+00 -.180E+01 -.398E-03 -.839E-03 0.989E-05
-.396E+00 0.141E+03 0.284E+01 0.371E+00 -.141E+03 -.319E+01 0.262E-01 0.240E+00 0.350E+00 0.350E-05 -.190E-03 -.426E-05
-.415E+00 0.880E+02 0.129E+01 0.413E+00 -.876E+02 -.119E+01 0.842E-02 -.453E+00 -.954E-01 -.380E-05 0.971E-04 0.125E-03
-.270E+00 0.140E+03 -.354E+01 0.254E+00 -.140E+03 0.380E+01 0.199E-01 0.388E+00 -.261E+00 0.119E-05 -.214E-03 0.381E-04
0.135E+00 0.818E+02 0.295E+01 -.145E+00 -.821E+02 -.253E+01 0.144E-01 0.346E+00 -.442E+00 -.162E-05 0.155E-03 -.648E-04
-.391E+01 -.381E+02 0.361E+02 0.382E+01 0.374E+02 -.376E+02 0.785E-01 0.799E+00 0.148E+01 -.425E-04 0.254E-03 -.123E-03
0.146E+02 -.254E+02 -.412E+02 -.146E+02 0.261E+02 0.434E+02 0.440E-01 -.374E+00 -.233E+01 0.790E-04 0.460E-03 -.935E-04
-.401E+00 0.263E+02 0.119E+01 0.529E+00 -.254E+02 -.165E+01 -.125E+00 -.871E+00 0.492E+00 -.849E-06 0.679E-03 -.203E-03
-.289E+01 0.212E+03 0.509E+02 0.290E+01 -.211E+03 -.524E+02 -.750E-02 -.131E+01 0.143E+01 0.244E-05 -.104E-03 0.120E-04
0.174E+01 0.241E+02 -.191E+01 -.185E+01 -.233E+02 0.229E+01 0.119E+00 -.839E+00 -.441E+00 0.859E-05 0.643E-03 0.520E-04
-.289E+01 0.210E+03 -.524E+02 0.290E+01 -.209E+03 0.539E+02 -.588E-02 -.107E+01 -.153E+01 0.861E-05 -.249E-04 0.290E-03
-.754E-01 0.142E+03 0.265E+01 0.673E-01 -.143E+03 -.317E+01 0.532E-02 0.516E+00 0.514E+00 0.429E-05 -.303E-03 0.280E-04
0.204E+00 0.838E+02 -.268E+01 -.197E+00 -.841E+02 0.232E+01 -.176E-01 0.329E+00 0.384E+00 0.285E-05 0.205E-03 0.484E-04
-.259E+00 0.142E+03 -.226E+01 0.226E+00 -.143E+03 0.278E+01 0.300E-01 0.516E+00 -.515E+00 0.475E-05 -.275E-03 -.683E-04
-.206E+00 0.885E+02 -.977E+00 0.232E+00 -.881E+02 0.911E+00 -.356E-01 -.424E+00 0.599E-01 0.268E-05 0.151E-03 -.104E-03
-.948E+00 -.513E+00 0.538E+02 0.111E+01 0.734E+00 -.558E+02 -.202E+00 -.253E+00 0.194E+01 0.211E-04 0.614E-03 0.332E-04
-.794E+01 -.415E+02 -.379E+02 0.767E+01 0.406E+02 0.395E+02 0.325E+00 0.883E+00 -.158E+01 -.161E-04 0.346E-03 0.283E-03
0.469E+00 0.317E+02 0.434E+00 -.547E+00 -.308E+02 -.136E+01 0.865E-01 -.938E+00 0.940E+00 0.863E-05 0.584E-03 -.962E-04
-.282E+01 0.210E+03 0.518E+02 0.282E+01 -.209E+03 -.533E+02 0.156E-02 -.106E+01 0.149E+01 0.119E-04 0.958E-04 -.230E-03
-.116E+01 0.292E+02 -.216E+01 0.123E+01 -.285E+02 0.287E+01 -.579E-01 -.647E+00 -.743E+00 0.163E-04 0.643E-03 0.218E-03
-.284E+01 0.211E+03 -.507E+02 0.285E+01 -.210E+03 0.521E+02 -.346E-03 -.128E+01 -.140E+01 0.292E-05 -.102E-04 -.852E-04
-.155E+00 0.141E+03 0.306E+01 0.128E+00 -.142E+03 -.336E+01 0.273E-01 0.291E+00 0.291E+00 0.945E-06 -.191E-03 -.356E-05
0.356E+00 0.884E+02 0.144E+01 -.342E+00 -.880E+02 -.131E+01 -.212E-01 -.450E+00 -.134E+00 0.557E-05 0.930E-04 0.113E-03
-.187E+00 0.141E+03 -.332E+01 0.169E+00 -.141E+03 0.362E+01 0.169E-01 0.348E+00 -.294E+00 -.260E-05 -.216E-03 0.393E-04
-.177E+00 0.831E+02 0.266E+01 0.191E+00 -.834E+02 -.227E+01 -.231E-01 0.316E+00 -.399E+00 0.129E-05 0.159E-03 -.602E-04
0.117E+02 -.326E+02 0.344E+02 -.119E+02 0.317E+02 -.359E+02 0.275E+00 0.900E+00 0.150E+01 0.292E-04 0.376E-03 -.103E-03
-.514E+01 0.192E+01 -.485E+02 0.516E+01 -.172E+01 0.508E+02 0.201E-01 -.377E+00 -.218E+01 -.305E-04 0.251E-03 0.715E-04
0.134E+01 0.305E+02 0.495E+00 -.130E+01 -.297E+02 -.851E+00 -.409E-01 -.833E+00 0.398E+00 0.448E-05 0.719E-03 -.183E-03
-.289E+01 0.212E+03 0.509E+02 0.290E+01 -.211E+03 -.523E+02 -.628E-02 -.132E+01 0.144E+01 0.108E-04 -.121E-03 0.160E-04
-.214E+01 0.287E+02 -.341E+00 0.206E+01 -.280E+02 0.649E+00 0.558E-01 -.676E+00 -.332E+00 -.104E-04 0.641E-03 0.635E-04
-.284E+01 0.211E+03 -.523E+02 0.285E+01 -.210E+03 0.538E+02 -.362E-02 -.107E+01 -.151E+01 0.610E-05 -.371E-04 0.286E-03
0.116E+02 -.351E+03 -.256E+02 -.145E+02 0.352E+03 0.235E+02 0.282E+01 -.784E-01 0.171E+01 0.258E-03 -.450E-03 -.343E-04
-.190E+02 -.191E+03 0.172E+02 0.235E+02 0.187E+03 0.413E+00 -.464E+01 0.344E+01 -.176E+02 0.304E-04 -.106E-03 0.484E-04
0.124E+01 -.444E+03 -.402E+01 0.209E+02 0.466E+03 0.104E+02 -.221E+02 -.214E+02 -.638E+01 0.450E-04 -.647E-03 0.603E-03
0.259E+02 0.622E+03 0.502E+02 -.496E+02 -.643E+03 -.564E+02 0.237E+02 0.210E+02 0.622E+01 0.869E-04 0.683E-03 -.103E-03
0.262E+02 0.624E+03 -.501E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.210E+02 -.645E+01 0.795E-04 0.100E-03 -.369E-03
-.358E+01 -.428E+03 0.103E+02 0.267E+02 0.449E+03 -.166E+02 -.231E+02 -.207E+02 0.635E+01 0.150E-03 -.528E-03 -.109E-03
-.218E+02 -.350E+03 -.848E+02 0.564E+02 0.356E+03 0.791E+02 -.347E+02 -.632E+01 0.584E+01 0.248E-03 -.247E-03 -.378E-03
0.263E+02 0.624E+03 0.505E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.636E+01 0.808E-04 -.159E-03 -.298E-04
0.259E+02 0.619E+03 -.504E+02 -.497E+02 -.640E+03 0.562E+02 0.237E+02 0.206E+02 -.587E+01 0.789E-04 0.481E-03 0.499E-03
0.386E+02 -.308E+03 0.466E+02 -.660E+02 0.309E+03 -.250E+02 0.274E+02 -.549E+00 -.216E+02 0.562E-04 -.136E-03 -.319E-03
-.482E+02 -.439E+03 -.205E+02 0.704E+02 0.460E+03 0.265E+02 -.222E+02 -.214E+02 -.591E+01 -.169E-04 -.543E-03 0.532E-03
0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.615E+01 0.386E-04 0.708E-03 -.108E-03
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.644E+01 0.401E-04 0.618E-04 -.360E-03
-.452E+02 -.447E+03 0.708E+01 0.677E+02 0.467E+03 -.134E+02 -.225E+02 -.207E+02 0.627E+01 -.113E-03 -.698E-03 -.900E-04
-.270E+01 -.201E+03 -.154E+02 0.134E+01 0.198E+03 -.183E+01 0.136E+01 0.321E+01 0.172E+02 -.207E-03 -.206E-03 -.202E-03
0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.637E+01 0.503E-04 -.123E-03 -.334E-04
0.261E+02 0.620E+03 -.505E+02 -.498E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 0.493E-04 0.445E-03 0.493E-03
0.401E+02 -.858E+02 0.314E+02 -.452E+02 0.867E+02 -.359E+02 0.510E+01 -.938E+00 0.450E+01 0.341E-04 -.116E-03 0.941E-04
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.840E+00 -.466E+01 0.413E-04 0.910E-04 0.530E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.882E+00 0.470E+01 0.619E-04 -.245E-04 -.926E-04
0.422E+02 -.859E+02 -.288E+02 -.474E+02 0.871E+02 0.334E+02 0.517E+01 -.114E+01 -.447E+01 0.900E-04 -.113E-03 -.320E-04
0.502E+02 -.114E+03 -.572E+01 -.563E+02 0.119E+03 0.388E+01 0.607E+01 -.517E+01 0.188E+01 0.144E-03 -.140E-03 -.596E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.878E+00 -.470E+01 0.586E-04 -.343E-04 0.143E-04
-.413E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.874E+00 0.465E+01 0.538E-04 0.762E-04 0.189E-04
-.347E+02 -.117E+03 0.242E+02 0.401E+02 0.123E+03 -.245E+02 -.544E+01 -.593E+01 0.279E+00 0.103E-03 0.373E-04 0.991E-05
0.376E+02 -.824E+02 0.299E+02 -.427E+02 0.834E+02 -.343E+02 0.516E+01 -.962E+00 0.441E+01 0.202E-05 -.914E-04 0.482E-04
-.413E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.848E+00 -.467E+01 0.485E-04 0.844E-04 0.569E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 0.364E-04 -.247E-04 -.767E-04
0.347E+02 -.857E+02 -.330E+02 -.397E+02 0.867E+02 0.374E+02 0.505E+01 -.105E+01 -.444E+01 -.306E-05 -.105E-03 0.117E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.875E+00 -.470E+01 0.618E-04 -.395E-04 0.168E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.852E+00 0.465E+01 0.430E-04 0.749E-04 0.209E-04
0.411E+01 -.506E+02 0.279E+00 -.275E+01 0.428E+02 -.248E+01 -.123E+01 0.727E+01 0.197E+01 0.150E-03 -.643E-03 -.258E-03
0.172E+02 -.487E+03 -.278E+02 -.195E+02 0.498E+03 0.302E+02 0.259E+01 -.115E+02 -.258E+01 0.276E-03 -.142E-02 -.651E-03
-.213E+03 -.755E+03 -.722E+02 0.256E+03 0.769E+03 0.653E+02 -.426E+02 -.143E+02 0.694E+01 0.407E-03 -.543E-03 -.865E-03
-.289E+01 -.756E+03 0.347E+03 0.106E+02 0.774E+03 -.392E+03 -.778E+01 -.178E+02 0.449E+02 0.257E-04 -.110E-02 0.877E-03
0.479E+02 -.782E+03 -.334E+03 -.588E+02 0.799E+03 0.378E+03 0.109E+02 -.170E+02 -.436E+02 -.377E-04 -.107E-02 -.325E-03
0.192E+03 -.744E+03 0.401E+02 -.231E+03 0.755E+03 -.313E+02 0.395E+02 -.118E+02 -.893E+01 -.400E-03 -.588E-03 0.200E-03
0.890E+02 -.863E+03 -.126E+03 -.957E+02 0.911E+03 0.137E+03 0.616E+01 -.463E+02 -.994E+01 0.240E-03 -.149E-02 -.456E-03
-.158E+03 -.812E+03 0.214E+03 0.160E+03 0.816E+03 -.217E+03 -.233E+01 -.529E+01 0.272E+01 0.820E-03 -.140E-02 -.427E-03
-----------------------------------------------------------------------------------------------
-.720E+02 0.537E+02 0.231E+02 0.568E-13 0.296E-11 0.199E-12 0.719E+02 -.537E+02 -.231E+02 0.293E-02 -.355E-02 -.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50066 7.77783 0.68244 0.003743 -0.008847 0.001945
6.50413 9.75346 4.81831 0.002988 0.007152 0.013493
0.75309 7.77518 2.09152 0.002654 0.000095 0.005146
0.75475 9.70330 3.44518 0.005287 0.006100 -0.002895
6.55577 13.70783 4.73415 0.032268 0.009928 -0.012559
0.79796 13.61300 3.33312 -0.051729 -0.012993 -0.038596
6.50785 11.61084 0.70444 0.003515 0.037656 -0.019830
6.47502 5.80714 4.79228 0.002316 0.002652 -0.004556
0.76287 11.60866 2.09185 -0.005488 0.020388 -0.002040
0.72673 5.78815 3.40181 0.002081 0.003439 0.004490
2.56437 16.67934 5.68798 0.248075 0.127384 -0.197951
6.50383 7.79206 6.11777 0.001409 -0.002654 -0.002836
6.50629 9.71386 10.17587 0.005663 0.020644 0.005303
0.75630 7.80282 7.51886 0.004544 0.019681 0.006017
0.76189 9.78288 8.80564 0.004991 0.023021 -0.024850
6.50772 13.61177 10.28186 -0.004177 0.032043 0.023832
0.76760 13.71578 8.92085 0.057069 0.313553 -0.099630
6.51380 11.75170 6.09194 0.003394 0.001110 0.038445
6.47513 5.78686 10.21679 0.000692 -0.000878 -0.006144
0.75925 11.78569 7.51564 0.007224 -0.071695 -0.056761
0.72829 5.80832 8.83074 0.002182 0.007929 0.002706
2.66935 7.77718 0.68286 -0.002742 -0.005124 -0.001164
2.67337 9.75401 4.81487 -0.010903 0.030461 0.028676
4.58519 7.77694 2.09069 -0.003294 -0.006561 0.005365
4.59096 9.70280 3.44572 -0.009894 0.022331 -0.007182
2.71751 13.68757 4.71167 -0.042258 -0.032076 -0.026349
4.63952 13.63492 3.34403 0.052215 0.003981 -0.045910
2.68443 11.60646 0.71862 0.009266 -0.014181 0.010708
2.64341 5.80141 4.79047 0.002642 0.012385 -0.002178
4.60167 11.61946 2.10706 0.017936 0.015297 -0.024820
4.55946 5.79109 3.40156 0.003506 -0.004286 0.008432
2.67020 7.78861 6.11561 0.000542 0.017600 -0.013287
2.67810 9.71684 10.18143 -0.007278 -0.005143 -0.003767
4.58649 7.79746 7.51592 -0.001723 0.004968 0.001272
4.59143 9.77225 8.80324 -0.008885 0.006627 -0.008834
2.66854 13.59417 10.30665 0.073233 -0.018006 0.028465
4.56908 13.68811 8.91287 0.042436 -0.173383 0.138839
2.67710 11.75511 6.09648 -0.006640 -0.064407 0.042314
2.64368 5.78598 10.21758 -0.000016 0.000705 -0.005503
4.59678 11.76228 7.50639 -0.018781 -0.003502 -0.023543
4.55921 5.80545 8.83011 0.001460 0.002879 0.003016
4.61446 16.71629 8.02383 -0.110424 0.373631 -0.315596
2.73568 15.04233 5.62677 -0.154294 -0.160163 0.032536
0.85473 14.93062 2.29255 0.019011 -0.002471 0.030863
2.55890 4.50457 5.86525 0.000308 0.004817 -0.001369
0.64087 4.48064 2.33999 -0.001020 -0.004066 0.001005
2.77709 14.90730 0.50633 0.025761 0.006990 -0.018042
0.99317 15.17793 8.15960 -0.161655 -0.340750 0.150116
2.55747 4.48169 0.44567 -0.000149 -0.005012 -0.000474
0.64321 4.52276 7.74286 0.000051 -0.004448 0.002589
6.53828 15.04482 5.70001 -0.006500 -0.071217 0.029210
4.70652 14.93680 2.28780 0.018340 -0.024599 0.037312
6.38929 4.51158 5.86829 -0.000793 -0.004160 -0.000710
4.47476 4.48409 2.33925 -0.001261 -0.007136 0.000799
6.60346 14.92722 0.48538 0.015011 0.012921 -0.027653
4.55768 15.07872 8.05961 -0.002400 -0.154135 -0.040972
6.39016 4.48282 0.44499 -0.002465 -0.007029 0.000157
4.47384 4.51741 7.74515 0.001335 -0.002914 0.001430
0.09146 15.03209 1.63917 -0.025120 -0.006918 -0.003861
7.15017 4.42497 6.51942 0.003627 -0.003787 0.000923
1.39989 4.38902 1.68919 0.003320 -0.004133 -0.001921
2.01158 15.03622 1.14907 -0.040327 0.025046 0.039769
0.24565 15.77093 7.94401 -0.029552 0.023490 0.043936
7.14863 4.39157 1.09671 0.003875 -0.004113 0.001512
1.40536 4.43109 7.09393 0.003757 -0.005034 -0.002049
7.21978 15.74850 5.64312 -0.032454 0.079890 -0.049372
3.93341 15.04105 1.64564 -0.020456 0.015595 -0.001178
3.31902 4.41695 6.51687 0.004110 -0.001022 0.000650
5.23313 4.39247 1.68764 0.004221 -0.003774 -0.001587
5.84002 15.04587 1.13801 -0.015662 -0.000488 0.003553
3.31642 4.39096 1.09668 0.004734 -0.004298 0.003163
5.23544 4.42882 7.09502 0.004409 -0.004911 -0.002108
3.34747 18.88432 7.08951 0.120996 -0.477867 -0.230223
3.56169 17.33184 6.86079 0.300308 -0.007031 -0.166296
6.15747 17.08793 7.81204 0.144925 -0.002307 -0.018504
2.77464 17.18496 4.19529 -0.092836 0.011885 -0.032396
4.26504 17.22782 9.49441 -0.026009 -0.013084 0.012710
0.98678 16.93296 5.98484 0.135700 -0.019958 -0.102966
3.19880 19.79786 7.32405 -0.525152 1.355825 0.724024
4.55993 18.91616 5.50318 0.015205 -0.889535 0.163737
-----------------------------------------------------------------------------------
total drift: -0.004354 0.007896 0.005176
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1544263263 eV
energy without entropy= -444.0930074710 energy(sigma->0) = -444.13395337
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.925 0.057 1.706
2 0.723 0.926 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.921 0.166 1.793
6 0.711 0.922 0.152 1.785
7 0.726 0.935 0.059 1.720
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.772
11 0.626 0.949 0.480 2.056
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.712 0.920 0.152 1.783
17 0.706 0.918 0.160 1.784
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.060 1.707
24 0.725 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.921 0.174 1.800
27 0.712 0.920 0.152 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.916 0.149 1.772
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.928 0.154 1.793
37 0.704 0.921 0.175 1.799
38 0.726 0.917 0.055 1.697
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.626 0.956 0.489 2.071
43 1.238 2.972 0.005 4.215
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.247 2.934 0.010 4.191
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.237 2.976 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.139 0.008 0.001 0.147
74 0.995 2.111 0.006 3.112
75 1.472 3.754 0.005 5.232
76 1.475 3.750 0.006 5.230
77 1.474 3.749 0.006 5.229
78 1.472 3.753 0.005 5.229
79 1.473 3.749 0.007 5.229
80 1.495 3.569 0.000 5.065
--------------------------------------------------
tot 61.84 110.39 5.03 177.25
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 797.593
User time (sec): 795.638
System time (sec): 1.956
Elapsed time (sec): 797.758
Maximum memory used (kb): 1599724.
Average memory used (kb): N/A
Minor page faults: 188800
Major page faults: 0
Voluntary context switches: 8904