./iterations/neb0_image08_iter36_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 16:17:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.439- 51 1.65 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.349 0.662 0.518- 76 1.62 43 1.68 80 1.72 78 1.73 74 1.73
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.37 37 2.39
17 0.102 0.542 0.822- 48 1.63 16 2.37 36 2.38 20 2.39
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.39
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.435- 43 1.62 27 2.36 6 2.37 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.198- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.38 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.661 0.746- 77 1.59 75 1.60 56 1.65 74 1.69
43 0.357 0.596 0.516- 26 1.62 11 1.68
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.116 0.604 0.779- 63 0.98 17 1.63
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.536- 66 0.99 5 1.65
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.745- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.706- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.622 0.528- 51 0.99
67 0.515 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.440 0.751 0.653- 79 0.98
74 0.441 0.688 0.651- 42 1.69 11 1.73
75 0.790 0.679 0.720- 42 1.60
76 0.275 0.680 0.385- 11 1.62
77 0.548 0.680 0.883- 42 1.59
78 0.140 0.665 0.578- 11 1.73
79 0.436 0.790 0.660- 73 0.98
80 0.558 0.676 0.470- 11 1.72
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)
0.849321760 0.307768890 0.062655400
0.849892420 0.385231140 0.444377970
0.099226540 0.307496670 0.192616570
0.099212390 0.383518640 0.317659280
0.858491220 0.542188160 0.438553230
0.104360040 0.537933170 0.306281380
0.848161190 0.458852130 0.066295180
0.845628240 0.229820920 0.442183730
0.099607150 0.458672270 0.192714170
0.095398850 0.229076410 0.313723420
0.348916310 0.661815890 0.517981660
0.849796320 0.308064490 0.564973150
0.849539820 0.384414510 0.939045130
0.099525840 0.309216660 0.694438440
0.100255330 0.387701170 0.813077060
0.851621320 0.537213330 0.950668180
0.102023110 0.542297840 0.822182500
0.850903360 0.464260560 0.560473010
0.845640530 0.229093510 0.942584080
0.100592610 0.466273980 0.691158900
0.095769210 0.230216210 0.814919580
0.349303550 0.307786670 0.062760960
0.349759680 0.385214530 0.443579170
0.599378530 0.307951210 0.192574680
0.600382280 0.383850840 0.318218890
0.354335690 0.542127720 0.435143910
0.606716050 0.540437490 0.310454990
0.352981220 0.458825820 0.068265590
0.345344820 0.229558640 0.441988880
0.602144110 0.460278870 0.197570990
0.595565570 0.229513590 0.313884520
0.348954910 0.307911200 0.564695830
0.350710890 0.384625880 0.939728140
0.599254740 0.308528500 0.693572570
0.600036860 0.386575940 0.812318030
0.352023830 0.536948400 0.952627930
0.600181130 0.540785370 0.820893270
0.351045400 0.464605430 0.560892000
0.345785890 0.229093560 0.942718900
0.601139010 0.464717440 0.691367960
0.595633390 0.229827250 0.814679070
0.593273370 0.661453420 0.745683560
0.357075990 0.595698530 0.516075290
0.112678490 0.589452410 0.209145350
0.334614300 0.178085970 0.540524260
0.084297090 0.177342570 0.215946000
0.363886730 0.589192440 0.046603200
0.115941250 0.603919680 0.779249410
0.334522410 0.177576220 0.041072080
0.084667210 0.179621680 0.714000210
0.867874090 0.591832190 0.536277480
0.615281900 0.591226880 0.211465130
0.834375120 0.178431550 0.540911340
0.584742270 0.177846450 0.215911350
0.861440160 0.589845360 0.043856970
0.597272860 0.596248790 0.744639340
0.834589310 0.177578090 0.040915620
0.584478850 0.178989930 0.714412540
0.012587860 0.594040840 0.149585850
0.933539940 0.175202060 0.601153610
0.183301790 0.173805800 0.155814020
0.263426150 0.593952690 0.106365530
0.091888970 0.625148240 0.705718380
0.933568970 0.173968350 0.101064330
0.184213200 0.175839990 0.654233690
0.948695540 0.621892070 0.528273090
0.514564450 0.594952530 0.151782810
0.433668350 0.174691560 0.600769600
0.683686660 0.174242400 0.155745300
0.762846960 0.594351400 0.105159290
0.433540370 0.174091420 0.101217300
0.683824020 0.175495390 0.654377230
0.439784080 0.751389640 0.653137540
0.441133880 0.687825960 0.650940840
0.789504470 0.679343470 0.719960870
0.274629350 0.679623330 0.384774550
0.548121390 0.679688760 0.882754120
0.140396880 0.664812080 0.578034710
0.435575690 0.789908940 0.659952030
0.557971270 0.675534290 0.470249230
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)
0.84932176 0.30776889 0.06265540
0.84989242 0.38523114 0.44437797
0.09922654 0.30749667 0.19261657
0.09921239 0.38351864 0.31765928
0.85849122 0.54218816 0.43855323
0.10436004 0.53793317 0.30628138
0.84816119 0.45885213 0.06629518
0.84562824 0.22982092 0.44218373
0.09960715 0.45867227 0.19271417
0.09539885 0.22907641 0.31372342
0.34891631 0.66181589 0.51798166
0.84979632 0.30806449 0.56497315
0.84953982 0.38441451 0.93904513
0.09952584 0.30921666 0.69443844
0.10025533 0.38770117 0.81307706
0.85162132 0.53721333 0.95066818
0.10202311 0.54229784 0.82218250
0.85090336 0.46426056 0.56047301
0.84564053 0.22909351 0.94258408
0.10059261 0.46627398 0.69115890
0.09576921 0.23021621 0.81491958
0.34930355 0.30778667 0.06276096
0.34975968 0.38521453 0.44357917
0.59937853 0.30795121 0.19257468
0.60038228 0.38385084 0.31821889
0.35433569 0.54212772 0.43514391
0.60671605 0.54043749 0.31045499
0.35298122 0.45882582 0.06826559
0.34534482 0.22955864 0.44198888
0.60214411 0.46027887 0.19757099
0.59556557 0.22951359 0.31388452
0.34895491 0.30791120 0.56469583
0.35071089 0.38462588 0.93972814
0.59925474 0.30852850 0.69357257
0.60003686 0.38657594 0.81231803
0.35202383 0.53694840 0.95262793
0.60018113 0.54078537 0.82089327
0.35104540 0.46460543 0.56089200
0.34578589 0.22909356 0.94271890
0.60113901 0.46471744 0.69136796
0.59563339 0.22982725 0.81467907
0.59327337 0.66145342 0.74568356
0.35707599 0.59569853 0.51607529
0.11267849 0.58945241 0.20914535
0.33461430 0.17808597 0.54052426
0.08429709 0.17734257 0.21594600
0.36388673 0.58919244 0.04660320
0.11594125 0.60391968 0.77924941
0.33452241 0.17757622 0.04107208
0.08466721 0.17962168 0.71400021
0.86787409 0.59183219 0.53627748
0.61528190 0.59122688 0.21146513
0.83437512 0.17843155 0.54091134
0.58474227 0.17784645 0.21591135
0.86144016 0.58984536 0.04385697
0.59727286 0.59624879 0.74463934
0.83458931 0.17757809 0.04091562
0.58447885 0.17898993 0.71441254
0.01258786 0.59404084 0.14958585
0.93353994 0.17520206 0.60115361
0.18330179 0.17380580 0.15581402
0.26342615 0.59395269 0.10636553
0.09188897 0.62514824 0.70571838
0.93356897 0.17396835 0.10106433
0.18421320 0.17583999 0.65423369
0.94869554 0.62189207 0.52827309
0.51456445 0.59495253 0.15178281
0.43366835 0.17469156 0.60076960
0.68368666 0.17424240 0.15574530
0.76284696 0.59435140 0.10515929
0.43354037 0.17409142 0.10121730
0.68382402 0.17549539 0.65437723
0.43978408 0.75138964 0.65313754
0.44113388 0.68782596 0.65094084
0.78950447 0.67934347 0.71996087
0.27462935 0.67962333 0.38477455
0.54812139 0.67968876 0.88275412
0.14039688 0.66481208 0.57803471
0.43557569 0.78990894 0.65995203
0.55797127 0.67553429 0.47024923
position of ions in cartesian coordinates (Angst):
6.50843758 7.79461646 0.67901286
6.51281060 9.75644090 4.81583960
0.76038290 7.78772216 2.08743585
0.76027447 9.71306978 3.44255621
6.57870407 13.73156578 4.75271538
0.79972142 13.62380305 3.31925095
6.49954402 11.62098081 0.71845810
6.48013377 5.82049058 4.79206005
0.76329955 11.61642564 2.08849357
0.73105093 5.80163497 3.39990227
2.67378058 16.76128159 5.61350192
6.51207418 7.80210289 6.12276092
6.51010859 9.73575876 10.17667623
0.76267646 7.83128297 7.52580993
0.76826662 9.81899737 8.81152750
6.52605934 13.60557224 10.30263824
0.78181329 13.73434356 8.91020552
6.52055754 11.75795579 6.07399173
6.48022795 5.80206805 10.21502875
0.77085123 11.80894807 7.49026870
0.73388903 5.83050178 8.83149537
2.67674803 7.79506676 0.68015684
2.68024340 9.75602023 4.80718280
4.59309761 7.79923393 2.08698188
4.60078945 9.72148314 3.44862085
2.71530983 13.73003506 4.71576769
4.64932576 13.68722796 3.36448144
2.70493039 11.62031448 0.73981195
2.64641189 5.81384803 4.78994841
4.61429053 11.65711472 2.14112819
4.56387852 5.81270708 3.40164815
2.67407637 7.79822063 6.11975553
2.68753262 9.74111196 10.18407818
4.59214900 7.81385450 7.51642627
4.59814246 9.79049957 8.80330169
2.69759381 13.59886257 10.32387656
4.59924802 13.69603844 8.89623380
2.69009600 11.76669004 6.07853244
2.64979185 5.80206932 10.21648983
4.60658835 11.76952683 7.49253434
4.56439823 5.82065090 8.82888890
4.54631316 16.75210161 8.08116662
2.73630902 15.08678011 5.59284210
0.86346654 14.92858963 2.26656254
2.56418284 4.51024089 5.85780194
0.64597703 4.49141340 2.34026295
2.78850040 14.92200557 0.50505100
0.88846939 15.29499060 8.44492846
2.56347868 4.49733086 0.44510881
0.64881330 4.54913459 7.73780592
6.65060594 14.98886041 5.81177848
4.71496673 14.97353021 2.29170259
6.39389998 4.51899312 5.86199683
4.48093849 4.50417476 2.33988744
6.60130209 14.93854156 0.47528939
4.57696165 15.10071611 8.06985013
6.39554134 4.49737822 0.44341321
4.47891988 4.53313477 7.74227444
0.09646203 15.04479712 1.62110075
7.15380991 4.43720241 6.51485797
1.40465995 4.40184045 1.68859705
2.01866093 15.04256462 1.15271090
0.70415437 15.83262936 7.64805357
7.15403237 4.40595723 1.09526042
1.41164417 4.45335875 7.09010060
7.26994879 15.75016294 5.72503283
3.94315884 15.06788677 1.64490978
3.32324393 4.42427339 6.51069636
5.23915924 4.41289787 1.68785231
5.84577254 15.05266243 1.13963857
3.32226321 4.40907412 1.09691820
5.24021185 4.44463135 7.09165618
3.37010938 19.02984430 7.07822134
3.38045304 17.42001783 7.05441513
6.05005170 17.20518859 7.80240314
2.10451217 17.21227638 4.16990184
4.20030902 17.21393347 9.56663591
1.07587533 16.83716370 6.26431244
3.33786007 20.00539180 7.15207174
4.27578964 17.10871654 5.09621317
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2104259E+04 (-0.1160500E+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 = 23867.53456249
-Hartree energ DENC = -38040.26604253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27954798
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00379403
eigenvalues EBANDS = -533.38067354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.25854132 eV
energy without entropy = 2104.25474729 energy(sigma->0) = 2104.25727664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2245609E+04 (-0.2155724E+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 = 23867.53456249
-Hartree energ DENC = -38040.26604253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27954798
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01323651
eigenvalues EBANDS = -2778.99905275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.35039541 eV
energy without entropy = -141.36363192 energy(sigma->0) = -141.35480758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3252886E+03 (-0.3220698E+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 = 23867.53456249
-Hartree energ DENC = -38040.26604253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27954798
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02108041
eigenvalues EBANDS = -3104.25336306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.63902264 eV
energy without entropy = -466.61794224 energy(sigma->0) = -466.63199584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1228242E+02 (-0.1223226E+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 = 23867.53456249
-Hartree energ DENC = -38040.26604253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27954798
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02361122
eigenvalues EBANDS = -3116.53325385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.92144424 eV
energy without entropy = -478.89783302 energy(sigma->0) = -478.91357383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4610131E+00 (-0.4607836E+00)
number of electron 325.9999870 magnetization
augmentation part 12.2295687 magnetization
Broyden mixing:
rms(total) = 0.42848E+01 rms(broyden)= 0.42814E+01
rms(prec ) = 0.44722E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38040.26604253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27954798
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02369049
eigenvalues EBANDS = -3116.99418767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.38245733 eV
energy without entropy = -479.35876685 energy(sigma->0) = -479.37456051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3172842E+02 (-0.1441544E+02)
number of electron 325.9999877 magnetization
augmentation part 9.4447805 magnetization
Broyden mixing:
rms(total) = 0.27080E+01 rms(broyden)= 0.27060E+01
rms(prec ) = 0.27647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38447.12211153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63884676
PAW double counting = 19920.81818748 -19251.89978684
entropy T*S EENTRO = 0.01593436
eigenvalues EBANDS = -2698.52154556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.65403863 eV
energy without entropy = -447.66997299 energy(sigma->0) = -447.65935008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3371369E+00 (-0.4306822E+01)
number of electron 325.9999881 magnetization
augmentation part 9.1340461 magnetization
Broyden mixing:
rms(total) = 0.13520E+01 rms(broyden)= 0.13500E+01
rms(prec ) = 0.14201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
1.2042 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38498.14979810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.64568255
PAW double counting = 26933.19362169 -26264.27970832
entropy T*S EENTRO = -0.01319534
eigenvalues EBANDS = -2651.80421475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.99117557 eV
energy without entropy = -447.97798023 energy(sigma->0) = -447.98677713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.9082743E+00 (-0.7788907E+00)
number of electron 325.9999877 magnetization
augmentation part 9.0146285 magnetization
Broyden mixing:
rms(total) = 0.99181E+00 rms(broyden)= 0.98907E+00
rms(prec ) = 0.10687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
1.2839 1.2839 0.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38506.74480399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.29851319
PAW double counting = 30921.72335714 -30252.47813292
entropy T*S EENTRO = 0.00477840
eigenvalues EBANDS = -2645.30304979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.08290127 eV
energy without entropy = -447.08767967 energy(sigma->0) = -447.08449407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.9727534E+00 (-0.9649510E+00)
number of electron 325.9999882 magnetization
augmentation part 9.4404545 magnetization
Broyden mixing:
rms(total) = 0.56567E+00 rms(broyden)= 0.56094E+00
rms(prec ) = 0.65435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
2.2340 0.9642 0.9642 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38521.42303843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.53915269
PAW double counting = 32949.60317057 -32280.14247916
entropy T*S EENTRO = -0.00128170
eigenvalues EBANDS = -2631.10210857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11014790 eV
energy without entropy = -446.10886620 energy(sigma->0) = -446.10972066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2140109E+00 (-0.9586507E-01)
number of electron 325.9999876 magnetization
augmentation part 9.0854521 magnetization
Broyden mixing:
rms(total) = 0.64309E+00 rms(broyden)= 0.63839E+00
rms(prec ) = 0.72588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
2.2778 1.0471 1.0471 0.6759 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38552.25230329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64266929
PAW double counting = 35099.25745014 -34430.04366763
entropy T*S EENTRO = 0.01715010
eigenvalues EBANDS = -2603.36189413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32415883 eV
energy without entropy = -446.34130893 energy(sigma->0) = -446.32987553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.6519885E+00 (-0.1541904E+00)
number of electron 325.9999879 magnetization
augmentation part 9.1694472 magnetization
Broyden mixing:
rms(total) = 0.16944E+00 rms(broyden)= 0.16798E+00
rms(prec ) = 0.18828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
2.2877 1.3022 0.8781 0.8177 0.8177 0.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38556.99356967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89163989
PAW double counting = 35100.28120637 -34430.97179532
entropy T*S EENTRO = -0.05809387
eigenvalues EBANDS = -2598.23799441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67217032 eV
energy without entropy = -445.61407645 energy(sigma->0) = -445.65280570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2100242E-01 (-0.2688387E-01)
number of electron 325.9999880 magnetization
augmentation part 9.2536238 magnetization
Broyden mixing:
rms(total) = 0.13309E+00 rms(broyden)= 0.13122E+00
rms(prec ) = 0.14596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
2.2803 1.3592 0.8686 0.8686 0.6420 0.6420 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38555.31277663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89300967
PAW double counting = 34969.98491332 -34300.56191235
entropy T*S EENTRO = -0.07884021
eigenvalues EBANDS = -2600.03400325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69317274 eV
energy without entropy = -445.61433253 energy(sigma->0) = -445.66689267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5015283E-02 (-0.9468931E-02)
number of electron 325.9999879 magnetization
augmentation part 9.2047592 magnetization
Broyden mixing:
rms(total) = 0.98445E-01 rms(broyden)= 0.97818E-01
rms(prec ) = 0.10832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1047
2.1962 2.1962 0.8943 0.8943 0.9031 0.6962 0.6962 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38556.20238909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97921880
PAW double counting = 34937.12573633 -34267.71795506
entropy T*S EENTRO = -0.06640491
eigenvalues EBANDS = -2599.23283078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69818802 eV
energy without entropy = -445.63178311 energy(sigma->0) = -445.67605305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2542707E-01 (-0.2892434E-01)
number of electron 325.9999880 magnetization
augmentation part 9.2978342 magnetization
Broyden mixing:
rms(total) = 0.21859E+00 rms(broyden)= 0.21739E+00
rms(prec ) = 0.25180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
2.6033 2.3766 1.0262 1.0262 0.9108 0.9108 0.3680 0.5653 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38556.34743438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97592137
PAW double counting = 34780.66241908 -34111.20484055
entropy T*S EENTRO = -0.07205834
eigenvalues EBANDS = -2599.15405898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72361510 eV
energy without entropy = -445.65155675 energy(sigma->0) = -445.69959565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.1598374E-01 (-0.4332747E-01)
number of electron 325.9999879 magnetization
augmentation part 9.1921345 magnetization
Broyden mixing:
rms(total) = 0.13776E+00 rms(broyden)= 0.13542E+00
rms(prec ) = 0.15516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
2.7767 2.4185 1.0369 0.9309 0.9309 0.7815 0.7815 0.5855 0.3789 0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.15556866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14796623
PAW double counting = 34759.36831940 -34089.91871721
entropy T*S EENTRO = -0.05710880
eigenvalues EBANDS = -2598.50895900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70763136 eV
energy without entropy = -445.65052255 energy(sigma->0) = -445.68859509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6482190E-02 (-0.3288005E-02)
number of electron 325.9999879 magnetization
augmentation part 9.2380916 magnetization
Broyden mixing:
rms(total) = 0.18100E-01 rms(broyden)= 0.16508E-01
rms(prec ) = 0.20431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
2.9467 2.4199 0.9118 0.9118 1.1417 0.8607 0.8607 0.8370 0.5705 0.3778
0.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.37741054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13155318
PAW double counting = 34729.37786513 -34059.90825933
entropy T*S EENTRO = -0.07528131
eigenvalues EBANDS = -2598.26605299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70114917 eV
energy without entropy = -445.62586786 energy(sigma->0) = -445.67605540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2333905E-02 (-0.4042457E-03)
number of electron 325.9999879 magnetization
augmentation part 9.2311785 magnetization
Broyden mixing:
rms(total) = 0.18392E-01 rms(broyden)= 0.18356E-01
rms(prec ) = 0.21371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
2.9012 2.3990 1.2735 1.0201 1.0201 0.8362 0.8362 0.8751 0.7226 0.3793
0.4201 0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.55985562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15293609
PAW double counting = 34726.49968509 -34057.02851652
entropy T*S EENTRO = -0.07356911
eigenvalues EBANDS = -2598.11059971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70348307 eV
energy without entropy = -445.62991396 energy(sigma->0) = -445.67896004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2176911E-02 (-0.3477783E-03)
number of electron 325.9999879 magnetization
augmentation part 9.2435329 magnetization
Broyden mixing:
rms(total) = 0.31307E-01 rms(broyden)= 0.31099E-01
rms(prec ) = 0.36262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
2.6840 2.0981 2.0981 1.0199 1.0199 0.8109 0.8109 0.9048 0.7105 0.7105
0.5440 0.3793 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.59332487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15649447
PAW double counting = 34730.80704014 -34061.33444359
entropy T*S EENTRO = -0.07672076
eigenvalues EBANDS = -2598.08114206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70565998 eV
energy without entropy = -445.62893922 energy(sigma->0) = -445.68008640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5231601E-03 (-0.6082443E-04)
number of electron 325.9999879 magnetization
augmentation part 9.2351582 magnetization
Broyden mixing:
rms(total) = 0.85496E-02 rms(broyden)= 0.83975E-02
rms(prec ) = 0.10092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
2.7082 2.5727 2.5727 1.0193 1.0193 1.0559 1.0559 0.7961 0.7961 0.7703
0.5895 0.5895 0.3820 0.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.61204858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16681655
PAW double counting = 34744.24016617 -34074.77325788
entropy T*S EENTRO = -0.07494184
eigenvalues EBANDS = -2598.06935426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70618314 eV
energy without entropy = -445.63124131 energy(sigma->0) = -445.68120253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2667039E-02 (-0.1492396E-03)
number of electron 325.9999879 magnetization
augmentation part 9.2302952 magnetization
Broyden mixing:
rms(total) = 0.82946E-02 rms(broyden)= 0.81914E-02
rms(prec ) = 0.95678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
3.0848 2.6208 2.6208 1.0322 1.0322 0.8775 0.8775 0.9919 0.9919 0.7390
0.7390 0.6901 0.5641 0.3810 0.4086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.49964235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17523105
PAW double counting = 34736.71701736 -34067.25608955
entropy T*S EENTRO = -0.07389272
eigenvalues EBANDS = -2598.18791067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70885018 eV
energy without entropy = -445.63495746 energy(sigma->0) = -445.68421928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1087813E-02 (-0.5313261E-04)
number of electron 325.9999879 magnetization
augmentation part 9.2324850 magnetization
Broyden mixing:
rms(total) = 0.67339E-02 rms(broyden)= 0.67307E-02
rms(prec ) = 0.77923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
3.7486 2.4394 2.4394 1.0470 1.0470 1.0562 1.0562 0.8989 0.8989 0.9605
0.7590 0.7590 0.6021 0.5879 0.3813 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.27849325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16702752
PAW double counting = 34729.53373423 -34060.06893197
entropy T*S EENTRO = -0.07400209
eigenvalues EBANDS = -2598.40570914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70993800 eV
energy without entropy = -445.63593591 energy(sigma->0) = -445.68527063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7478401E-03 (-0.2889335E-04)
number of electron 325.9999879 magnetization
augmentation part 9.2351268 magnetization
Broyden mixing:
rms(total) = 0.29471E-02 rms(broyden)= 0.29150E-02
rms(prec ) = 0.32683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
4.4587 2.5764 2.2954 1.6676 0.9877 0.9877 1.0642 1.0642 0.8944 0.8944
0.7643 0.7643 0.6890 0.5967 0.5967 0.3812 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.13943911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16320332
PAW double counting = 34725.17332741 -34055.70569289
entropy T*S EENTRO = -0.07438850
eigenvalues EBANDS = -2598.54413276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71068584 eV
energy without entropy = -445.63629734 energy(sigma->0) = -445.68588967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6453625E-03 (-0.1532355E-04)
number of electron 325.9999879 magnetization
augmentation part 9.2384054 magnetization
Broyden mixing:
rms(total) = 0.10839E-01 rms(broyden)= 0.10788E-01
rms(prec ) = 0.12489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
5.6985 2.6938 2.4980 1.9777 0.9733 0.9733 1.1362 1.1362 0.9610 0.9610
0.7913 0.7913 0.7038 0.7038 0.3812 0.4076 0.6245 0.5695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.10680326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16381583
PAW double counting = 34727.59509917 -34058.12781467
entropy T*S EENTRO = -0.07524886
eigenvalues EBANDS = -2598.57681611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71133120 eV
energy without entropy = -445.63608233 energy(sigma->0) = -445.68624824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2816424E-03 (-0.8320717E-05)
number of electron 325.9999879 magnetization
augmentation part 9.2357083 magnetization
Broyden mixing:
rms(total) = 0.31912E-02 rms(broyden)= 0.31567E-02
rms(prec ) = 0.35964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
6.6123 3.0336 2.3618 2.1383 0.9666 0.9666 1.1426 1.1426 0.9303 0.9303
0.8162 0.8162 0.8983 0.8983 0.3812 0.4076 0.6783 0.6783 0.5660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.08997842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16766516
PAW double counting = 34733.66326681 -34064.19734594
entropy T*S EENTRO = -0.07466277
eigenvalues EBANDS = -2598.59699438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71161284 eV
energy without entropy = -445.63695007 energy(sigma->0) = -445.68672525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1649780E-03 (-0.3058344E-05)
number of electron 325.9999879 magnetization
augmentation part 9.2349307 magnetization
Broyden mixing:
rms(total) = 0.20986E-02 rms(broyden)= 0.20908E-02
rms(prec ) = 0.23785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
6.7634 3.0197 2.2823 2.2823 1.2443 1.2443 0.9482 0.9482 0.9546 0.9546
0.8244 0.8244 0.8238 0.8238 0.8076 0.3812 0.4076 0.5657 0.6296 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.05640417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16744926
PAW double counting = 34735.33450627 -34065.86956279
entropy T*S EENTRO = -0.07458608
eigenvalues EBANDS = -2598.62961700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71177782 eV
energy without entropy = -445.63719174 energy(sigma->0) = -445.68691579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.3353643E-04 (-0.5788168E-06)
number of electron 325.9999879 magnetization
augmentation part 9.2343457 magnetization
Broyden mixing:
rms(total) = 0.61147E-03 rms(broyden)= 0.57413E-03
rms(prec ) = 0.63240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
7.0170 3.0495 2.3329 2.3329 1.6229 0.9612 0.9612 1.0244 1.0244 1.1160
1.1160 0.9143 0.9143 0.8011 0.8011 0.3812 0.4076 0.5662 0.6808 0.6808
0.6876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38557.02736732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16683028
PAW double counting = 34734.83788377 -34065.37275481
entropy T*S EENTRO = -0.07442521
eigenvalues EBANDS = -2598.65841476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71181136 eV
energy without entropy = -445.63738614 energy(sigma->0) = -445.68700295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.5483061E-04 (-0.5977284E-06)
number of electron 325.9999879 magnetization
augmentation part 9.2342760 magnetization
Broyden mixing:
rms(total) = 0.87889E-03 rms(broyden)= 0.87364E-03
rms(prec ) = 0.10065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
7.2312 3.2467 2.5355 2.5355 1.5180 1.5180 0.9712 0.9712 0.9677 0.9677
1.0519 0.9208 0.9208 0.8137 0.8137 0.3812 0.4076 0.7502 0.7502 0.5663
0.6568 0.6568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38556.97852243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16528710
PAW double counting = 34733.84965948 -34064.38410056
entropy T*S EENTRO = -0.07437839
eigenvalues EBANDS = -2598.70624809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71186619 eV
energy without entropy = -445.63748780 energy(sigma->0) = -445.68707339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2731015E-04 (-0.2830236E-06)
number of electron 325.9999879 magnetization
augmentation part 9.2346703 magnetization
Broyden mixing:
rms(total) = 0.40313E-03 rms(broyden)= 0.39409E-03
rms(prec ) = 0.45772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
7.5272 3.1956 2.6258 2.6258 1.8254 1.4241 0.9666 0.9666 1.0418 1.0418
0.9392 0.9392 0.8099 0.8099 0.9039 0.9039 0.9059 0.3812 0.4076 0.7655
0.5662 0.6668 0.6668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38556.95432397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16454467
PAW double counting = 34733.30007822 -34063.83433149
entropy T*S EENTRO = -0.07447424
eigenvalues EBANDS = -2598.72982338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71189350 eV
energy without entropy = -445.63741926 energy(sigma->0) = -445.68706875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1129038E-04 (-0.1273311E-06)
number of electron 325.9999879 magnetization
augmentation part 9.2344769 magnetization
Broyden mixing:
rms(total) = 0.41744E-03 rms(broyden)= 0.41463E-03
rms(prec ) = 0.47470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
7.7735 3.7764 2.7950 2.4213 1.9030 1.5627 0.9729 0.9729 1.2157 1.0701
1.0701 0.9616 0.9616 0.9176 0.9176 0.8140 0.8140 0.3812 0.4076 0.8662
0.5664 0.6789 0.6789 0.6866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38556.94422811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16474332
PAW double counting = 34733.29928642 -34063.83353723
entropy T*S EENTRO = -0.07441625
eigenvalues EBANDS = -2598.74018964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71190479 eV
energy without entropy = -445.63748854 energy(sigma->0) = -445.68709937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1233621E-04 (-0.9196582E-07)
number of electron 325.9999879 magnetization
augmentation part 9.2345019 magnetization
Broyden mixing:
rms(total) = 0.25825E-03 rms(broyden)= 0.25819E-03
rms(prec ) = 0.29363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
7.8130 3.7083 3.0291 2.4126 1.6943 1.6943 1.2933 0.9732 0.9732 1.0257
1.0257 1.0095 1.0095 0.9654 0.9654 0.8111 0.8111 0.3812 0.4076 0.7971
0.7527 0.7527 0.5663 0.6766 0.6766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38556.93031686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16478029
PAW double counting = 34733.27631853 -34063.81064997
entropy T*S EENTRO = -0.07442748
eigenvalues EBANDS = -2598.75405834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71191712 eV
energy without entropy = -445.63748965 energy(sigma->0) = -445.68710796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2170586E-05 (-0.2571707E-07)
number of electron 325.9999879 magnetization
augmentation part 9.2345019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23867.53456249
-Hartree energ DENC = -38556.92661601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16474412
PAW double counting = 34733.17809361 -34063.71241185
entropy T*S EENTRO = -0.07444485
eigenvalues EBANDS = -2598.75772100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71191929 eV
energy without entropy = -445.63747444 energy(sigma->0) = -445.68710434
--------------------------------------------------------------------------------------------------------
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 -89.8827 2 -89.8977 3 -89.8768 4 -89.8694 5 -90.0273
6 -90.0312 7 -89.7497 8 -90.2291 9 -89.7566 10 -90.2211
11 -89.9465 12 -89.8529 13 -89.8882 14 -89.8779 15 -89.9706
16 -90.1023 17 -90.1226 18 -89.8716 19 -90.2147 20 -89.9315
21 -90.2304 22 -89.8817 23 -89.9203 24 -89.8832 25 -89.8672
26 -90.0011 27 -90.0501 28 -89.7428 29 -90.2348 30 -89.7674
31 -90.2236 32 -89.8610 33 -89.8934 34 -89.8618 35 -89.9339
36 -90.0827 37 -90.2069 38 -89.8947 39 -90.2155 40 -89.9151
41 -90.2254 42 -90.1724 43 -76.1856 44 -76.7731 45 -77.0073
46 -77.0042 47 -76.7373 48 -76.3175 49 -77.0064 50 -77.0138
51 -76.4085 52 -76.7703 53 -76.9980 54 -77.0039 55 -76.7912
56 -76.5729 57 -77.0068 58 -77.0008 59 -39.9829 60 -40.3114
61 -40.3399 62 -39.8787 63 -39.8930 64 -40.3377 65 -40.3173
66 -40.0512 67 -39.9293 68 -40.3219 69 -40.3376 70 -39.9411
71 -40.3399 72 -40.3081 73 -37.5800 74 -68.2892 75 -80.4078
76 -79.5587 77 -80.3431 78 -79.8786 79 -77.8162 80 -79.5136
E-fermi : -0.9101 XC(G=0): -5.5313 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8201 2.00000
2 -24.3070 2.00000
3 -24.2447 2.00000
4 -23.5781 2.00000
5 -23.1389 2.00000
6 -22.0838 2.00000
7 -21.7443 2.00000
8 -21.7006 2.00000
9 -21.5946 2.00000
10 -21.2146 2.00000
11 -21.2128 2.00000
12 -21.2113 2.00000
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14 -21.0135 2.00000
15 -20.9898 2.00000
16 -20.7753 2.00000
17 -20.7153 2.00000
18 -20.6714 2.00000
19 -20.5938 2.00000
20 -20.4924 2.00000
21 -20.4198 2.00000
22 -20.2136 2.00000
23 -15.0997 2.00000
24 -12.3940 2.00000
25 -11.7060 2.00000
26 -11.3940 2.00000
27 -11.3189 2.00000
28 -10.9772 2.00000
29 -10.9163 2.00000
30 -10.7659 2.00000
31 -10.6141 2.00000
32 -10.4465 2.00000
33 -10.4362 2.00000
34 -10.3311 2.00000
35 -10.3121 2.00000
36 -10.2224 2.00000
37 -10.1458 2.00000
38 -10.0941 2.00000
39 -10.0754 2.00000
40 -10.0459 2.00000
41 -9.7061 2.00000
42 -9.6765 2.00000
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44 -9.6222 2.00000
45 -9.5169 2.00000
46 -9.3556 2.00000
47 -9.2641 2.00000
48 -9.1930 2.00000
49 -9.0993 2.00000
50 -8.8619 2.00000
51 -8.8542 2.00000
52 -8.7079 2.00000
53 -8.6756 2.00000
54 -8.4966 2.00000
55 -8.3172 2.00000
56 -8.1144 2.00000
57 -7.8881 2.00000
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60 -7.7535 2.00000
61 -7.6752 2.00000
62 -7.6417 2.00000
63 -7.5281 2.00000
64 -7.3462 2.00000
65 -7.1491 2.00000
66 -7.0326 2.00000
67 -6.9999 2.00000
68 -6.9519 2.00000
69 -6.8837 2.00000
70 -6.8780 2.00000
71 -6.7768 2.00000
72 -6.7140 2.00000
73 -6.6565 2.00000
74 -6.5675 2.00000
75 -6.4690 2.00000
76 -6.3640 2.00000
77 -6.3147 2.00000
78 -6.2716 2.00000
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80 -6.0329 2.00000
81 -5.8780 2.00000
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84 -5.7339 2.00000
85 -5.6091 2.00000
86 -5.5849 2.00000
87 -5.5609 2.00000
88 -5.4877 2.00000
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90 -5.2932 2.00000
91 -5.2431 2.00000
92 -5.1695 2.00000
93 -5.0892 2.00000
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95 -5.0319 2.00000
96 -5.0269 2.00000
97 -4.9210 2.00000
98 -4.8548 2.00000
99 -4.8343 2.00000
100 -4.7877 2.00000
101 -4.7560 2.00000
102 -4.7314 2.00000
103 -4.7056 2.00000
104 -4.6795 2.00000
105 -4.6579 2.00000
106 -4.6220 2.00000
107 -4.6071 2.00000
108 -4.5144 2.00000
109 -4.4850 2.00000
110 -4.4614 2.00000
111 -4.4304 2.00000
112 -4.3352 2.00000
113 -4.3112 2.00000
114 -4.2749 2.00000
115 -4.2258 2.00000
116 -4.1571 2.00000
117 -4.1361 2.00000
118 -4.1255 2.00000
119 -4.0562 2.00000
120 -4.0416 2.00000
121 -3.9701 2.00000
122 -3.8977 2.00000
123 -3.8073 2.00000
124 -3.7771 2.00000
125 -3.7028 2.00000
126 -3.6794 2.00000
127 -3.6331 2.00000
128 -3.5883 2.00000
129 -3.5776 2.00000
130 -3.5438 2.00000
131 -3.5186 2.00000
132 -3.4946 2.00000
133 -3.4372 2.00000
134 -3.3672 2.00000
135 -3.2209 2.00000
136 -3.1934 2.00000
137 -3.1486 2.00000
138 -2.6537 2.00000
139 -2.6393 2.00000
140 -2.5779 2.00000
141 -2.4697 2.00000
142 -2.3857 2.00000
143 -2.3673 2.00000
144 -2.3397 2.00000
145 -2.3245 2.00000
146 -2.2770 2.00000
147 -2.2626 2.00000
148 -2.2479 2.00000
149 -2.2258 2.00000
150 -2.1414 2.00000
151 -2.0621 2.00000
152 -2.0402 2.00000
153 -2.0183 2.00000
154 -1.9962 2.00000
155 -1.9819 2.00000
156 -1.9003 2.00000
157 -1.8202 2.00000
158 -1.7486 2.00000
159 -1.6408 2.00000
160 -1.4770 2.00046
161 -1.0930 2.02780
162 -0.9647 1.44360
163 -0.9081 0.98375
164 -0.6321 -0.06427
165 0.2746 -0.00000
166 0.6014 -0.00000
167 0.6094 -0.00000
168 0.6689 -0.00000
169 0.6711 -0.00000
170 0.6728 -0.00000
171 0.8582 -0.00000
172 0.8837 -0.00000
173 0.9377 -0.00000
174 0.9472 -0.00000
175 1.0210 -0.00000
176 1.1511 -0.00000
177 1.1835 -0.00000
178 1.3321 -0.00000
179 1.5575 -0.00000
180 1.5764 -0.00000
181 1.6730 -0.00000
182 1.6884 -0.00000
183 2.0313 -0.00000
184 2.0412 -0.00000
185 2.0995 -0.00000
186 2.1850 -0.00000
187 2.2446 -0.00000
188 2.2637 -0.00000
189 2.3666 -0.00000
190 2.3983 -0.00000
191 2.4342 -0.00000
192 2.4463 -0.00000
193 2.5054 -0.00000
194 2.5400 -0.00000
195 2.5827 -0.00000
196 2.7629 -0.00000
197 2.7720 -0.00000
198 2.8198 -0.00000
199 2.9584 -0.00000
200 3.0599 -0.00000
201 3.1361 -0.00000
202 3.1519 -0.00000
203 3.1547 -0.00000
204 3.1739 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8190 2.00000
2 -24.3057 2.00000
3 -24.2453 2.00000
4 -23.5785 2.00000
5 -23.1374 2.00000
6 -22.0828 2.00000
7 -21.5887 2.00000
8 -21.5845 2.00000
9 -21.5546 2.00000
10 -21.5515 2.00000
11 -21.4320 2.00000
12 -21.4071 2.00000
13 -20.8961 2.00000
14 -20.8929 2.00000
15 -20.8575 2.00000
16 -20.8531 2.00000
17 -20.6697 2.00000
18 -20.6218 2.00000
19 -20.6007 2.00000
20 -20.5712 2.00000
21 -20.4688 2.00000
22 -20.2145 2.00000
23 -15.0987 2.00000
24 -11.8687 2.00000
25 -11.8557 2.00000
26 -11.2290 2.00000
27 -11.2161 2.00000
28 -10.9866 2.00000
29 -10.9773 2.00000
30 -10.8598 2.00000
31 -10.8463 2.00000
32 -10.7095 2.00000
33 -10.6732 2.00000
34 -10.5502 2.00000
35 -10.5296 2.00000
36 -10.3394 2.00000
37 -10.3297 2.00000
38 -10.3088 2.00000
39 -10.2922 2.00000
40 -9.7409 2.00000
41 -9.7141 2.00000
42 -9.6257 2.00000
43 -9.5900 2.00000
44 -9.5802 2.00000
45 -9.4307 2.00000
46 -9.4240 2.00000
47 -9.4152 2.00000
48 -9.3355 2.00000
49 -9.2975 2.00000
50 -8.7089 2.00000
51 -8.6841 2.00000
52 -8.5730 2.00000
53 -8.4918 2.00000
54 -8.4757 2.00000
55 -8.3984 2.00000
56 -8.2523 2.00000
57 -8.0590 2.00000
58 -7.7267 2.00000
59 -7.6403 2.00000
60 -7.5735 2.00000
61 -7.5629 2.00000
62 -7.4777 2.00000
63 -7.3855 2.00000
64 -7.3059 2.00000
65 -7.0866 2.00000
66 -6.9098 2.00000
67 -6.8291 2.00000
68 -6.7874 2.00000
69 -6.6974 2.00000
70 -6.6621 2.00000
71 -6.5198 2.00000
72 -6.4596 2.00000
73 -6.3900 2.00000
74 -6.2969 2.00000
75 -6.0994 2.00000
76 -6.0387 2.00000
77 -6.0285 2.00000
78 -5.9689 2.00000
79 -5.9211 2.00000
80 -5.8186 2.00000
81 -5.8015 2.00000
82 -5.7086 2.00000
83 -5.6035 2.00000
84 -5.5029 2.00000
85 -5.4945 2.00000
86 -5.4473 2.00000
87 -5.4078 2.00000
88 -5.4034 2.00000
89 -5.3974 2.00000
90 -5.3336 2.00000
91 -5.2826 2.00000
92 -5.2645 2.00000
93 -5.2602 2.00000
94 -5.1952 2.00000
95 -5.1157 2.00000
96 -5.0453 2.00000
97 -5.0208 2.00000
98 -5.0081 2.00000
99 -4.9726 2.00000
100 -4.9220 2.00000
101 -4.9118 2.00000
102 -4.8477 2.00000
103 -4.7626 2.00000
104 -4.7361 2.00000
105 -4.6827 2.00000
106 -4.6243 2.00000
107 -4.5815 2.00000
108 -4.5327 2.00000
109 -4.5313 2.00000
110 -4.5055 2.00000
111 -4.4637 2.00000
112 -4.3834 2.00000
113 -4.3651 2.00000
114 -4.3312 2.00000
115 -4.2834 2.00000
116 -4.2322 2.00000
117 -4.2080 2.00000
118 -4.1999 2.00000
119 -4.1275 2.00000
120 -4.0433 2.00000
121 -4.0208 2.00000
122 -3.9573 2.00000
123 -3.9205 2.00000
124 -3.9121 2.00000
125 -3.8331 2.00000
126 -3.8200 2.00000
127 -3.7868 2.00000
128 -3.7517 2.00000
129 -3.6553 2.00000
130 -3.6316 2.00000
131 -3.5943 2.00000
132 -3.3997 2.00000
133 -3.3714 2.00000
134 -3.3499 2.00000
135 -3.3066 2.00000
136 -3.2677 2.00000
137 -3.2547 2.00000
138 -3.1829 2.00000
139 -3.1139 2.00000
140 -3.0803 2.00000
141 -3.0690 2.00000
142 -3.0328 2.00000
143 -2.9265 2.00000
144 -2.9149 2.00000
145 -2.6156 2.00000
146 -2.5559 2.00000
147 -2.3693 2.00000
148 -2.3644 2.00000
149 -2.2538 2.00000
150 -2.2419 2.00000
151 -2.1886 2.00000
152 -2.1789 2.00000
153 -2.0789 2.00000
154 -2.0662 2.00000
155 -2.0491 2.00000
156 -2.0212 2.00000
157 -1.9724 2.00000
158 -1.9099 2.00000
159 -1.8929 2.00000
160 -1.8378 2.00000
161 -1.7886 2.00000
162 -1.6977 2.00000
163 -1.6790 2.00000
164 -0.9118 1.01464
165 0.3539 -0.00000
166 0.3618 -0.00000
167 0.8146 -0.00000
168 0.8187 -0.00000
169 1.4662 -0.00000
170 1.5332 -0.00000
171 1.5945 -0.00000
172 1.6017 -0.00000
173 1.6171 -0.00000
174 1.6313 -0.00000
175 1.7549 -0.00000
176 1.7635 -0.00000
177 1.9425 -0.00000
178 1.9616 -0.00000
179 2.1621 -0.00000
180 2.1979 -0.00000
181 2.2099 -0.00000
182 2.2288 -0.00000
183 2.3305 -0.00000
184 2.3371 -0.00000
185 2.3466 -0.00000
186 2.3706 -0.00000
187 2.3768 -0.00000
188 2.3903 -0.00000
189 2.5576 -0.00000
190 2.5748 -0.00000
191 2.6050 -0.00000
192 2.6309 -0.00000
193 2.7802 -0.00000
194 2.8131 -0.00000
195 3.2741 -0.00000
196 3.2926 -0.00000
197 3.3851 -0.00000
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199 3.4521 -0.00000
200 3.4638 -0.00000
201 3.5048 -0.00000
202 3.5102 -0.00000
203 3.5949 -0.00000
204 3.6516 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8196 2.00000
2 -24.3066 2.00000
3 -24.2441 2.00000
4 -23.5778 2.00000
5 -23.1385 2.00000
6 -22.0833 2.00000
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9 -21.5944 2.00000
10 -21.2136 2.00000
11 -21.2132 2.00000
12 -21.2112 2.00000
13 -21.2085 2.00000
14 -21.0134 2.00000
15 -20.9897 2.00000
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18 -20.6757 2.00000
19 -20.5908 2.00000
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22 -20.2143 2.00000
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25 -12.1095 2.00000
26 -11.5006 2.00000
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90 -5.4242 2.00000
91 -5.4155 2.00000
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95 -5.2051 2.00000
96 -5.1190 2.00000
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98 -5.0070 2.00000
99 -4.8360 2.00000
100 -4.8241 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30030.37011-35765.74964 29602.84827 94.79741 61.80645 61.95326
Hartree 34427.19284-29396.51063 33526.22061 31.50268 60.64987 50.53680
E(xc) -1328.39460 -1329.90445 -1327.70569 0.31148 -0.12818 -0.11031
Local -68716.08877 60895.38229-67350.19184 -124.23162 -127.84655 -117.69027
n-local 890.91891 906.40939 908.04468 -0.89998 0.80154 3.31358
augment -22.55071 -20.34192 -24.07279 -0.35741 0.03744 0.78309
Kinetic 4567.66901 4547.13611 4504.33899 -2.48444 4.42338 0.27502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3265604 -19.0222083 -15.9611126 -1.3618999 -0.2560509 -0.9388427
in kB -4.8193029 -14.4903040 -12.1584923 -1.0374370 -0.1950486 -0.7151702
external PRESSURE = -10.4893664 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.259E+02 0.628E+03 0.500E+02 -.496E+02 -.649E+03 -.563E+02 0.236E+02 0.211E+02 0.635E+01 -.161E-04 0.506E-03 -.244E-03
0.261E+02 0.628E+03 -.497E+02 -.500E+02 -.649E+03 0.562E+02 0.238E+02 0.209E+02 -.649E+01 -.121E-04 -.506E-04 -.114E-03
-.402E+02 -.449E+03 0.746E+01 0.620E+02 0.471E+03 -.145E+02 -.218E+02 -.218E+02 0.708E+01 -.101E-03 -.407E-03 0.300E-04
-.119E+02 -.207E+03 -.213E+02 0.120E+02 0.205E+03 0.360E+01 -.134E+00 0.228E+01 0.177E+02 -.279E-04 0.568E-04 -.172E-03
0.262E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 -.215E-04 0.130E-04 0.190E-03
0.262E+02 0.625E+03 -.506E+02 -.499E+02 -.645E+03 0.565E+02 0.237E+02 0.206E+02 -.594E+01 -.251E-04 0.541E-03 0.172E-03
0.410E+02 -.869E+02 0.314E+02 -.461E+02 0.879E+02 -.359E+02 0.514E+01 -.105E+01 0.446E+01 0.209E-04 -.702E-04 0.355E-04
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.805E+00 -.468E+01 -.727E-05 0.957E-04 -.240E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.531E+01 0.866E+00 0.470E+01 0.192E-04 -.109E-04 -.147E-04
0.406E+02 -.850E+02 -.278E+02 -.456E+02 0.861E+02 0.322E+02 0.503E+01 -.106E+01 -.435E+01 0.126E-04 -.595E-04 0.992E-05
0.206E+02 -.103E+03 0.262E+02 -.220E+02 0.108E+03 -.329E+02 0.144E+01 -.464E+01 0.639E+01 -.682E-04 0.142E-03 -.311E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.878E+00 -.470E+01 0.125E-04 -.621E-05 0.277E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.901E+00 0.463E+01 0.250E-05 0.943E-04 0.274E-05
-.290E+02 -.122E+03 0.251E+02 0.339E+02 0.128E+03 -.256E+02 -.486E+01 -.625E+01 0.486E+00 -.195E-04 -.394E-04 0.935E-05
0.371E+02 -.825E+02 0.309E+02 -.422E+02 0.834E+02 -.353E+02 0.513E+01 -.895E+00 0.442E+01 0.733E-05 -.560E-04 0.213E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.837E+00 -.469E+01 -.513E-05 0.903E-04 -.228E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 0.136E-04 -.104E-04 -.147E-04
0.340E+02 -.851E+02 -.330E+02 -.390E+02 0.861E+02 0.375E+02 0.496E+01 -.102E+01 -.448E+01 -.102E-04 -.688E-04 0.931E-05
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.855E+00 -.470E+01 0.322E-04 -.109E-04 0.427E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.850E+00 0.465E+01 0.561E-05 0.944E-04 -.501E-05
0.966E+00 -.568E+02 0.500E+00 -.824E+00 0.501E+02 -.890E+00 -.221E+00 0.681E+01 0.527E+00 0.404E-06 -.126E-04 -.845E-05
0.460E+02 -.574E+03 -.876E+02 -.523E+02 0.587E+03 0.885E+02 0.621E+01 -.127E+02 -.831E+00 0.752E-04 -.909E-04 -.686E-04
-.213E+03 -.809E+03 -.603E+02 0.258E+03 0.824E+03 0.519E+02 -.445E+02 -.149E+02 0.831E+01 -.133E-03 0.396E-04 -.362E-03
0.118E+03 -.829E+03 0.352E+03 -.134E+03 0.843E+03 -.392E+03 0.152E+02 -.134E+02 0.400E+02 0.820E-04 -.231E-03 0.516E-03
0.418E+02 -.802E+03 -.328E+03 -.528E+02 0.817E+03 0.372E+03 0.110E+02 -.156E+02 -.438E+02 -.308E-04 -.209E-03 -.715E-03
0.200E+03 -.745E+03 -.277E+02 -.227E+03 0.754E+03 0.374E+02 0.269E+02 -.893E+01 -.969E+01 0.159E-03 -.907E-04 0.320E-04
0.166E+02 -.833E+03 -.313E+02 -.182E+02 0.879E+03 0.350E+02 0.167E+01 -.464E+02 -.368E+01 -.181E-04 -.777E-04 -.463E-04
-.248E+03 -.760E+03 0.245E+03 0.279E+03 0.768E+03 -.257E+03 -.314E+02 -.915E+01 0.112E+02 -.193E-04 -.124E-03 0.497E-03
-----------------------------------------------------------------------------------------------
-.723E+02 0.646E+02 0.385E+02 0.568E-13 0.227E-12 0.568E-13 0.724E+02 -.646E+02 -.384E+02 0.137E-05 -.242E-02 -.649E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50844 7.79462 0.67901 0.003042 -0.006773 0.006186
6.51281 9.75644 4.81584 0.007864 -0.006581 0.005921
0.76038 7.78772 2.08744 0.003669 0.001537 0.002399
0.76027 9.71307 3.44256 0.015721 -0.007342 0.004602
6.57870 13.73157 4.75272 0.045387 0.068111 0.027810
0.79972 13.62380 3.31925 0.004729 0.038112 -0.006526
6.49954 11.62098 0.71846 0.045166 -0.011478 0.001402
6.48013 5.82049 4.79206 0.000724 -0.001258 0.002562
0.76330 11.61643 2.08849 0.020434 0.020307 0.045646
0.73105 5.80163 3.39990 0.000809 -0.001205 -0.001931
2.67378 16.76128 5.61350 0.087522 0.019415 -0.049300
6.51207 7.80210 6.12276 0.000593 0.000279 0.001847
6.51011 9.73576 10.17668 0.003609 -0.009333 -0.008413
0.76268 7.83128 7.52581 0.006511 0.012406 -0.007446
0.76827 9.81900 8.81153 0.011547 0.024649 -0.024353
6.52606 13.60557 10.30264 -0.033149 0.027077 0.008428
0.78181 13.73434 8.91021 0.029753 0.445756 -0.102654
6.52056 11.75796 6.07399 0.000245 -0.014693 0.038684
6.48023 5.80207 10.21503 -0.000545 -0.002300 0.001729
0.77085 11.80895 7.49027 0.000480 0.003104 -0.022560
0.73389 5.83050 8.83150 0.002286 -0.000984 0.001165
2.67675 7.79507 0.68016 -0.001046 0.001103 0.001119
2.68024 9.75602 4.80718 -0.012114 0.069463 0.047876
4.59310 7.79923 2.08698 -0.002145 -0.006610 -0.002686
4.60079 9.72148 3.44862 -0.013449 0.005100 0.000742
2.71531 13.73004 4.71577 0.016390 -0.078691 -0.079891
4.64933 13.68723 3.36448 0.069977 -0.007020 -0.063516
2.70493 11.62031 0.73981 -0.015307 -0.028792 0.000360
2.64641 5.81385 4.78995 0.002836 0.013167 0.004426
4.61429 11.65711 2.14113 0.007357 -0.010972 -0.020716
4.56388 5.81271 3.40165 0.000746 -0.008151 -0.000120
2.67408 7.79822 6.11976 0.002798 0.036879 -0.012188
2.68753 9.74111 10.18408 -0.001605 -0.014046 -0.007956
4.59215 7.81385 7.51643 -0.000462 -0.000964 -0.002115
4.59814 9.79050 8.80330 -0.009623 -0.004880 0.007148
2.69759 13.59886 10.32388 0.029542 0.007093 0.009201
4.59925 13.69604 8.89623 0.004973 -0.022790 0.016721
2.69010 11.76669 6.07853 -0.003634 0.018596 -0.002225
2.64979 5.80207 10.21649 0.002188 -0.003780 0.000741
4.60659 11.76953 7.49253 -0.021442 0.027718 -0.011427
4.56440 5.82065 8.82889 0.000199 -0.002997 -0.001473
4.54631 16.75210 8.08117 -0.064570 0.050072 0.083514
2.73631 15.08678 5.59284 -0.043712 -0.250629 0.206427
0.86347 14.92859 2.26656 -0.005599 -0.018087 -0.003349
2.56418 4.51024 5.85780 0.004152 0.012273 0.001854
0.64598 4.49141 2.34026 0.003094 -0.000094 -0.001654
2.78850 14.92201 0.50505 -0.007932 -0.025600 0.009608
0.88847 15.29499 8.44493 0.086111 -0.546215 0.396543
2.56348 4.49733 0.44511 0.003026 0.001850 0.001158
0.64881 4.54913 7.73781 0.002797 0.002062 -0.001807
6.65061 14.98886 5.81178 0.062099 -0.091175 -0.014106
4.71497 14.97353 2.29170 0.013515 -0.034239 -0.022433
6.39390 4.51899 5.86200 0.003084 -0.000285 0.000203
4.48094 4.50417 2.33989 0.001223 -0.001546 -0.004203
6.60130 14.93854 0.47529 -0.009824 -0.005913 0.028164
4.57696 15.10072 8.06985 -0.040394 -0.005558 0.000983
6.39554 4.49738 0.44341 0.002430 -0.000186 0.001031
4.47892 4.53313 7.74227 0.004522 0.000425 -0.001268
0.09646 15.04480 1.62110 -0.011240 -0.007446 -0.004822
7.15381 4.43720 6.51486 -0.000706 -0.002494 -0.002636
1.40466 4.40184 1.68860 -0.000406 -0.001811 0.000570
2.01866 15.04256 1.15271 0.006505 0.021974 0.004046
0.70415 15.83263 7.64805 0.060130 0.126820 -0.328639
7.15403 4.40596 1.09526 -0.000134 -0.002375 -0.002291
1.41164 4.45336 7.09010 -0.000597 -0.000720 0.000427
7.26995 15.75016 5.72503 -0.048226 0.064047 -0.079586
3.94316 15.06789 1.64491 0.000706 0.024061 0.023433
3.32324 4.42427 6.51070 0.001141 0.002478 -0.003086
5.23916 4.41290 1.68785 0.000259 -0.001458 0.000330
5.84577 15.05266 1.13964 -0.017217 0.019399 0.002783
3.32226 4.40907 1.09692 -0.000527 -0.002264 -0.001232
5.24021 4.44463 7.09166 0.000139 -0.004292 0.001059
3.37011 19.02984 7.07822 -0.079996 0.080229 0.136045
3.38045 17.42002 7.05442 -0.091856 0.114250 0.131340
6.05005 17.20519 7.80240 -0.078433 0.064683 -0.083489
2.10451 17.21228 4.16990 -0.150298 0.227773 -0.112804
4.20031 17.21393 9.56664 0.029861 -0.062388 0.222658
1.07588 16.83716 6.26431 -0.030443 -0.152119 0.012964
3.33786 20.00539 7.15207 0.021496 0.140816 -0.038406
4.27579 17.10872 5.09621 0.063240 -0.324551 -0.368543
-----------------------------------------------------------------------------------
total drift: 0.044158 -0.022328 0.103411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7119192931 eV
energy without entropy= -445.6374744409 energy(sigma->0) = -445.68710434
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.168 1.792
6 0.712 0.919 0.152 1.783
7 0.726 0.941 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.595 0.902 0.474 1.971
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.725 0.922 0.057 1.704
15 0.723 0.917 0.060 1.700
16 0.716 0.913 0.153 1.782
17 0.706 0.905 0.175 1.786
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.925 0.185 1.813
27 0.714 0.913 0.152 1.780
28 0.727 0.941 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.059 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.914 0.154 1.783
37 0.706 0.909 0.174 1.789
38 0.727 0.914 0.054 1.695
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.956 0.487 2.073
43 1.238 2.971 0.005 4.215
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.239 2.957 0.008 4.204
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.943 0.009 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.970 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.142
63 0.141 0.006 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.132 0.007 0.000 0.140
74 1.018 2.058 0.007 3.083
75 1.474 3.749 0.006 5.229
76 1.473 3.754 0.005 5.232
77 1.474 3.750 0.006 5.230
78 1.470 3.745 0.003 5.219
79 1.471 3.744 0.007 5.221
80 1.481 3.706 0.004 5.191
--------------------------------------------------
tot 61.81 110.37 5.05 177.23
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 811.541
User time (sec): 809.737
System time (sec): 1.804
Elapsed time (sec): 811.533
Maximum memory used (kb): 1592652.
Average memory used (kb): N/A
Minor page faults: 179120
Major page faults: 0
Voluntary context switches: 8797