iterations/neb0_image08_iter70_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 23:51:31
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.319- 9 2.33 23 2.35 2 2.35 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.37 27 2.39
6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.39
7 0.852 0.459 0.065- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.662 0.517- 76 1.62 43 1.70 80 1.71 74 1.74 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.851 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.543 0.824- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.445- 4 2.35 32 2.35 25 2.35 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.358 0.543 0.436- 43 1.61 27 2.38 6 2.39 38 2.39
27 0.610 0.539 0.308- 52 1.67 30 2.37 26 2.38 5 2.39
28 0.352 0.458 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 0.604 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.39 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.587 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.362 0.595 0.518- 26 1.61 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.179 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 0.048- 62 1.01 36 1.67
48 0.128 0.603 0.776- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.871 0.591 0.536- 66 0.99 5 1.64
52 0.617 0.591 0.211- 67 1.01 27 1.67
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 0.045- 70 1.02 16 1.67
56 0.593 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.594 0.149- 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 0.091 0.623 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.623 0.520- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.106- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.430 0.754 0.662- 79 1.01
74 0.435 0.688 0.654- 42 1.69 11 1.74
75 0.781 0.681 0.716- 42 1.60
76 0.275 0.682 0.385- 11 1.62
77 0.552 0.678 0.888- 42 1.60
78 0.140 0.662 0.573- 11 1.75
79 0.436 0.794 0.660- 73 1.01
80 0.562 0.674 0.464- 11 1.71
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)
0.849473570 0.307674690 0.062983150
0.849738340 0.385225820 0.444676300
0.099546920 0.307465370 0.193056540
0.099890600 0.383514490 0.318675340
0.860423410 0.541688610 0.439020960
0.106325570 0.538427250 0.306159700
0.851716890 0.458646550 0.065469340
0.845572390 0.229689850 0.442245040
0.100894810 0.458778370 0.194415120
0.095490990 0.228959080 0.313865340
0.354241120 0.662231430 0.516599210
0.849693900 0.307965090 0.565027090
0.850546160 0.384155420 0.938359150
0.099947700 0.309240450 0.694008140
0.100400730 0.387809750 0.811805940
0.850616550 0.537598250 0.950972120
0.102711770 0.543059910 0.823666660
0.850833200 0.464101070 0.561806620
0.845681910 0.228976540 0.942659220
0.100418360 0.466839560 0.692193390
0.095910360 0.230210600 0.814741370
0.349219940 0.307497620 0.062856040
0.349630340 0.386164100 0.444808180
0.599089300 0.307834870 0.193086490
0.599672560 0.383933710 0.318720200
0.357945240 0.542555920 0.435501840
0.610467040 0.539364100 0.307557430
0.352142410 0.458149960 0.068025150
0.345440110 0.229956980 0.442085710
0.603628310 0.459342330 0.194743850
0.595495510 0.229248690 0.313898410
0.349194510 0.308514630 0.564175530
0.349826550 0.384113710 0.939201100
0.598957310 0.308447890 0.693527220
0.599785190 0.386548260 0.812403370
0.351740190 0.536526450 0.953917830
0.598630030 0.540947110 0.821812470
0.350244990 0.465229530 0.561760020
0.345756530 0.228887570 0.942756620
0.600120360 0.464910520 0.691879570
0.595540470 0.229659550 0.814574860
0.587370350 0.661960650 0.747888290
0.362429100 0.595209490 0.517963520
0.111570840 0.589716480 0.209025420
0.334612990 0.178580770 0.540804900
0.084401650 0.177265700 0.216012910
0.364311000 0.588754910 0.047807580
0.128472060 0.603048100 0.775987950
0.334441720 0.177382340 0.041082580
0.084641360 0.179506960 0.714142550
0.870689330 0.591266020 0.535783530
0.616582880 0.590755280 0.210682530
0.834405960 0.178285590 0.540929540
0.584643450 0.177605760 0.215851460
0.860803810 0.589856540 0.045074760
0.593318450 0.596435370 0.746480670
0.834591840 0.177391940 0.040832630
0.584665630 0.178761510 0.714504580
0.010921970 0.593622630 0.149231490
0.933579020 0.175050470 0.601179520
0.183343340 0.173677880 0.155797620
0.263092660 0.594302470 0.106370010
0.091078930 0.623485360 0.702916380
0.933552280 0.173780890 0.101018370
0.184144660 0.175738960 0.654307970
0.940249790 0.623441480 0.520312010
0.514081960 0.595036580 0.152609620
0.433898450 0.174845400 0.600741940
0.683634250 0.174025090 0.155666360
0.760906480 0.594754120 0.105587150
0.433494880 0.173881820 0.101235270
0.683989940 0.175251520 0.654417850
0.429910360 0.753972740 0.661677580
0.434880600 0.688115440 0.653788360
0.781166160 0.680641720 0.715982010
0.275374800 0.681790330 0.385275010
0.552236620 0.677938420 0.888339030
0.140132700 0.661753520 0.573299030
0.435891830 0.793669960 0.659644370
0.561926490 0.673782490 0.464301360
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)
0.84947357 0.30767469 0.06298315
0.84973834 0.38522582 0.44467630
0.09954692 0.30746537 0.19305654
0.09989060 0.38351449 0.31867534
0.86042341 0.54168861 0.43902096
0.10632557 0.53842725 0.30615970
0.85171689 0.45864655 0.06546934
0.84557239 0.22968985 0.44224504
0.10089481 0.45877837 0.19441512
0.09549099 0.22895908 0.31386534
0.35424112 0.66223143 0.51659921
0.84969390 0.30796509 0.56502709
0.85054616 0.38415542 0.93835915
0.09994770 0.30924045 0.69400814
0.10040073 0.38780975 0.81180594
0.85061655 0.53759825 0.95097212
0.10271177 0.54305991 0.82366666
0.85083320 0.46410107 0.56180662
0.84568191 0.22897654 0.94265922
0.10041836 0.46683956 0.69219339
0.09591036 0.23021060 0.81474137
0.34921994 0.30749762 0.06285604
0.34963034 0.38616410 0.44480818
0.59908930 0.30783487 0.19308649
0.59967256 0.38393371 0.31872020
0.35794524 0.54255592 0.43550184
0.61046704 0.53936410 0.30755743
0.35214241 0.45814996 0.06802515
0.34544011 0.22995698 0.44208571
0.60362831 0.45934233 0.19474385
0.59549551 0.22924869 0.31389841
0.34919451 0.30851463 0.56417553
0.34982655 0.38411371 0.93920110
0.59895731 0.30844789 0.69352722
0.59978519 0.38654826 0.81240337
0.35174019 0.53652645 0.95391783
0.59863003 0.54094711 0.82181247
0.35024499 0.46522953 0.56176002
0.34575653 0.22888757 0.94275662
0.60012036 0.46491052 0.69187957
0.59554047 0.22965955 0.81457486
0.58737035 0.66196065 0.74788829
0.36242910 0.59520949 0.51796352
0.11157084 0.58971648 0.20902542
0.33461299 0.17858077 0.54080490
0.08440165 0.17726570 0.21601291
0.36431100 0.58875491 0.04780758
0.12847206 0.60304810 0.77598795
0.33444172 0.17738234 0.04108258
0.08464136 0.17950696 0.71414255
0.87068933 0.59126602 0.53578353
0.61658288 0.59075528 0.21068253
0.83440596 0.17828559 0.54092954
0.58464345 0.17760576 0.21585146
0.86080381 0.58985654 0.04507476
0.59331845 0.59643537 0.74648067
0.83459184 0.17739194 0.04083263
0.58466563 0.17876151 0.71450458
0.01092197 0.59362263 0.14923149
0.93357902 0.17505047 0.60117952
0.18334334 0.17367788 0.15579762
0.26309266 0.59430247 0.10637001
0.09107893 0.62348536 0.70291638
0.93355228 0.17378089 0.10101837
0.18414466 0.17573896 0.65430797
0.94024979 0.62344148 0.52031201
0.51408196 0.59503658 0.15260962
0.43389845 0.17484540 0.60074194
0.68363425 0.17402509 0.15566636
0.76090648 0.59475412 0.10558715
0.43349488 0.17388182 0.10123527
0.68398994 0.17525152 0.65441785
0.42991036 0.75397274 0.66167758
0.43488060 0.68811544 0.65378836
0.78116616 0.68064172 0.71598201
0.27537480 0.68179033 0.38527501
0.55223662 0.67793842 0.88833903
0.14013270 0.66175352 0.57329903
0.43589183 0.79366996 0.65964437
0.56192649 0.67378249 0.46430136
position of ions in cartesian coordinates (Angst):
6.50960091 7.79223073 0.68256477
6.51162987 9.75630616 4.81907268
0.76283800 7.78692945 2.09220392
0.76547166 9.71296468 3.45356752
6.59351063 13.71891407 4.75778429
0.81478348 13.63631622 3.31793227
6.52679170 11.61577425 0.70950826
6.47970578 5.81717108 4.79272448
0.77316702 11.61911275 2.10692720
0.73175701 5.79866345 3.40144029
2.71458513 16.77180564 5.59851995
6.51128933 7.79958546 6.12334548
6.51782028 9.72919700 10.16924208
0.76590922 7.83188548 7.52114666
0.76938083 9.82174729 8.79775204
6.51835968 13.61532080 10.30593212
0.78709056 13.75364389 8.92628975
6.52001989 11.75391652 6.08844441
6.48054504 5.79910565 10.21584306
0.76951593 11.82327206 7.50147974
0.73497068 5.83035970 8.82956406
2.67610732 7.78774622 0.68118725
2.67925226 9.78006923 4.82050190
4.59088121 7.79628748 2.09252849
4.59535079 9.72358193 3.45405367
2.74297017 13.74087974 4.71964667
4.67806997 13.66004307 3.33307983
2.69850250 11.60319752 0.73720624
2.64714211 5.82393647 4.79099778
4.62566410 11.63339572 2.11048974
4.56334164 5.80599817 3.40179868
2.67591245 7.81350322 6.11411690
2.68075584 9.72814064 10.17836651
4.58986976 7.81181295 7.51593480
4.59621389 9.78979854 8.80422655
2.69542025 13.58817618 10.33785554
4.58736178 13.70013470 8.90619541
2.68396238 11.78249612 6.08793939
2.64956687 5.79685238 10.21689861
4.59878233 11.77441681 7.49807879
4.56368618 5.81640370 8.82775955
4.50107773 16.76494781 8.10505985
2.77733044 15.07439459 5.61330534
0.85497850 14.93527752 2.26526282
2.56417280 4.52277230 5.86084331
0.64677828 4.48946657 2.34098807
2.79175162 14.91092460 0.51810317
0.98449424 15.27291679 8.40958317
2.56286034 4.49242062 0.44522260
0.64861521 4.54622917 7.73934849
6.67217940 14.97452148 5.80642542
4.72493627 14.96158637 2.28322136
6.39413631 4.51529651 5.86219407
4.48018122 4.49807900 2.33923839
6.59642568 14.93882470 0.48848689
4.54665861 15.10544147 8.08980511
6.39556073 4.49266375 0.44251383
4.48035119 4.52734975 7.74327190
0.08369615 15.03420545 1.61726046
7.15410939 4.43336321 6.51513876
1.40497835 4.39860072 1.68841932
2.01610536 15.05142322 1.15275945
0.69794695 15.79051492 7.61768757
7.15390448 4.40120958 1.09476234
1.41111894 4.45080005 7.09090559
7.20522817 15.78940361 5.63875653
3.93946147 15.07001543 1.65387013
3.32500721 4.42816957 6.51039660
5.23875762 4.40739423 1.68699682
5.83090245 15.06286179 1.14427540
3.32191461 4.40376575 1.09711294
5.24148331 4.43845505 7.09209639
3.29444608 19.09526441 7.17077197
3.33253353 17.42734926 7.08527444
5.98615440 17.23806833 7.75928320
2.11022463 17.26715826 4.17532545
4.23184444 17.16960401 9.62716104
1.07385089 16.75970200 6.21299065
3.34028268 20.10064414 7.14873755
4.30609889 17.06435010 5.03175456
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 4208 (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) : 0.2101990E+04 (-0.1160227E+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 = 23800.10274153
-Hartree energ DENC = -37976.40048060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05203421
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01838115
eigenvalues EBANDS = -531.87022237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.98980682 eV
energy without entropy = 2101.97142566 energy(sigma->0) = 2101.98367977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2244058E+04 (-0.2153848E+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 = 23800.10274153
-Hartree energ DENC = -37976.40048060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05203421
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02041515
eigenvalues EBANDS = -2775.93031969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.06825651 eV
energy without entropy = -142.08867166 energy(sigma->0) = -142.07506156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3241670E+03 (-0.3208687E+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 = 23800.10274153
-Hartree energ DENC = -37976.40048060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05203421
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02192551
eigenvalues EBANDS = -3100.05499146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.23526895 eV
energy without entropy = -466.21334343 energy(sigma->0) = -466.22796044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1282255E+02 (-0.1277098E+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 = 23800.10274153
-Hartree energ DENC = -37976.40048060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05203421
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02478916
eigenvalues EBANDS = -3112.87467606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.05781719 eV
energy without entropy = -479.03302803 energy(sigma->0) = -479.04955414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4531349E+00 (-0.4529112E+00)
number of electron 326.0000240 magnetization
augmentation part 12.2089873 magnetization
Broyden mixing:
rms(total) = 0.42751E+01 rms(broyden)= 0.42717E+01
rms(prec ) = 0.44604E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -37976.40048060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05203421
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02488506
eigenvalues EBANDS = -3113.32771510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.51095213 eV
energy without entropy = -479.48606707 energy(sigma->0) = -479.50265711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3212245E+02 (-0.1436635E+02)
number of electron 326.0000211 magnetization
augmentation part 9.4306005 magnetization
Broyden mixing:
rms(total) = 0.27093E+01 rms(broyden)= 0.27074E+01
rms(prec ) = 0.27689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38382.52622544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34428525
PAW double counting = 19904.14381286 -19235.18032912
entropy T*S EENTRO = 0.00878124
eigenvalues EBANDS = -2695.16343924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.38849872 eV
energy without entropy = -447.39727996 energy(sigma->0) = -447.39142580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1222808E+01 (-0.6566377E+01)
number of electron 326.0000217 magnetization
augmentation part 9.1135797 magnetization
Broyden mixing:
rms(total) = 0.13683E+01 rms(broyden)= 0.13666E+01
rms(prec ) = 0.14374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
1.2016 0.7908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38435.57785146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32742719
PAW double counting = 26870.00130154 -26201.04504899
entropy T*S EENTRO = -0.01660575
eigenvalues EBANDS = -2647.28514489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.61130662 eV
energy without entropy = -448.59470087 energy(sigma->0) = -448.60577137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.2006940E+01 (-0.8598699E+00)
number of electron 326.0000210 magnetization
augmentation part 9.0158727 magnetization
Broyden mixing:
rms(total) = 0.10040E+01 rms(broyden)= 0.10016E+01
rms(prec ) = 0.10844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
1.2812 1.2812 0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38443.30256483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.93055594
PAW double counting = 30839.89149694 -30170.54781637
entropy T*S EENTRO = 0.02027440
eigenvalues EBANDS = -2640.58092844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.60436663 eV
energy without entropy = -446.62464103 energy(sigma->0) = -446.61112476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1192987E+00 (-0.1948374E+01)
number of electron 326.0000222 magnetization
augmentation part 9.4177305 magnetization
Broyden mixing:
rms(total) = 0.55674E+00 rms(broyden)= 0.55250E+00
rms(prec ) = 0.64306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
2.2125 0.9628 0.9628 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38459.90342599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.24186913
PAW double counting = 32898.09614473 -32228.57530537
entropy T*S EENTRO = -0.01403668
eigenvalues EBANDS = -2625.55352689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.72366534 eV
energy without entropy = -446.70962866 energy(sigma->0) = -446.71898645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.8858835E+00 (-0.8783860E-01)
number of electron 326.0000210 magnetization
augmentation part 9.1686999 magnetization
Broyden mixing:
rms(total) = 0.37576E+00 rms(broyden)= 0.37256E+00
rms(prec ) = 0.41647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.2704 1.0463 1.0463 0.7826 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38490.31663107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29661744
PAW double counting = 34979.28504457 -34310.00225788
entropy T*S EENTRO = -0.03248743
eigenvalues EBANDS = -2597.05268318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83778181 eV
energy without entropy = -445.80529438 energy(sigma->0) = -445.82695267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4611179E-01 (-0.2216604E+00)
number of electron 326.0000221 magnetization
augmentation part 9.3227656 magnetization
Broyden mixing:
rms(total) = 0.39232E+00 rms(broyden)= 0.38926E+00
rms(prec ) = 0.45649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
2.2793 1.4084 0.9548 0.9548 0.4983 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38494.80241429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67186418
PAW double counting = 35044.45929984 -34375.10683728
entropy T*S EENTRO = -0.01804214
eigenvalues EBANDS = -2593.07237966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88389360 eV
energy without entropy = -445.86585147 energy(sigma->0) = -445.87787956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.7278770E-01 (-0.1599044E+00)
number of electron 326.0000211 magnetization
augmentation part 9.1391077 magnetization
Broyden mixing:
rms(total) = 0.27060E+00 rms(broyden)= 0.26738E+00
rms(prec ) = 0.30209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
2.1512 2.1512 0.9121 0.9121 0.9414 0.4944 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38493.24267157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84468022
PAW double counting = 35020.40315569 -34351.02971225
entropy T*S EENTRO = -0.04982756
eigenvalues EBANDS = -2594.72134615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81110590 eV
energy without entropy = -445.76127834 energy(sigma->0) = -445.79449671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3524516E-01 (-0.1188988E+00)
number of electron 326.0000220 magnetization
augmentation part 9.3105604 magnetization
Broyden mixing:
rms(total) = 0.33454E+00 rms(broyden)= 0.33248E+00
rms(prec ) = 0.38678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.4099 2.4099 0.9219 0.9219 0.8190 0.8190 0.4423 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38492.29575391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71043353
PAW double counting = 34771.05213515 -34101.56104558
entropy T*S EENTRO = -0.04228751
eigenvalues EBANDS = -2595.69444846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84635106 eV
energy without entropy = -445.80406354 energy(sigma->0) = -445.83225522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.7146139E-01 (-0.3692913E-01)
number of electron 326.0000214 magnetization
augmentation part 9.2145146 magnetization
Broyden mixing:
rms(total) = 0.35051E-01 rms(broyden)= 0.27681E-01
rms(prec ) = 0.31912E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
2.5480 2.5480 1.2246 0.8768 0.8768 0.8411 0.8411 0.4334 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38491.32820799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80608387
PAW double counting = 34699.21891854 -34029.71723755
entropy T*S EENTRO = -0.07983805
eigenvalues EBANDS = -2596.65922421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77488967 eV
energy without entropy = -445.69505162 energy(sigma->0) = -445.74827698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1397067E-01 (-0.2577860E-02)
number of electron 326.0000213 magnetization
augmentation part 9.2015059 magnetization
Broyden mixing:
rms(total) = 0.92538E-01 rms(broyden)= 0.92027E-01
rms(prec ) = 0.10546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
2.6814 2.5667 1.2253 0.9576 0.9576 0.7835 0.7835 0.7984 0.4413 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38490.80622637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83965394
PAW double counting = 34665.76555846 -33996.23998449
entropy T*S EENTRO = -0.07418077
eigenvalues EBANDS = -2597.25829685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78886034 eV
energy without entropy = -445.71467957 energy(sigma->0) = -445.76413342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3666993E-02 (-0.1414834E-02)
number of electron 326.0000214 magnetization
augmentation part 9.2231231 magnetization
Broyden mixing:
rms(total) = 0.12827E-01 rms(broyden)= 0.11994E-01
rms(prec ) = 0.15053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.8989 2.2631 1.6927 0.9954 0.9954 0.8076 0.8076 0.9167 0.7462 0.4381
0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38491.02580729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86187511
PAW double counting = 34638.62104095 -33969.09294395
entropy T*S EENTRO = -0.08025119
eigenvalues EBANDS = -2597.05372271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78519335 eV
energy without entropy = -445.70494216 energy(sigma->0) = -445.75844295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2751979E-02 (-0.2037312E-03)
number of electron 326.0000214 magnetization
augmentation part 9.2183086 magnetization
Broyden mixing:
rms(total) = 0.15938E-01 rms(broyden)= 0.15935E-01
rms(prec ) = 0.19098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
2.9560 2.3097 2.3097 0.9224 0.9224 0.8636 0.8636 0.8598 0.8598 0.6440
0.4391 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38491.14458702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89633371
PAW double counting = 34651.33410902 -33981.81133232
entropy T*S EENTRO = -0.08002702
eigenvalues EBANDS = -2596.96705743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78794533 eV
energy without entropy = -445.70791831 energy(sigma->0) = -445.76126965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2394779E-02 (-0.1429715E-03)
number of electron 326.0000215 magnetization
augmentation part 9.2282043 magnetization
Broyden mixing:
rms(total) = 0.23997E-01 rms(broyden)= 0.23802E-01
rms(prec ) = 0.27990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
2.9989 2.4455 2.4455 1.0000 1.0000 0.9899 0.9899 0.8102 0.8102 0.2885
0.4392 0.7056 0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38490.91804585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89576621
PAW double counting = 34647.76549133 -33978.24497251
entropy T*S EENTRO = -0.08130396
eigenvalues EBANDS = -2597.19189107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79034011 eV
energy without entropy = -445.70903615 energy(sigma->0) = -445.76323879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1684207E-02 (-0.5801604E-04)
number of electron 326.0000215 magnetization
augmentation part 9.2280620 magnetization
Broyden mixing:
rms(total) = 0.17168E-01 rms(broyden)= 0.17167E-01
rms(prec ) = 0.20220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
3.5256 2.4302 2.4302 1.2707 1.2707 1.0015 1.0015 0.8235 0.8235 0.7727
0.7328 0.2885 0.4393 0.5683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38490.44162006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88427936
PAW double counting = 34636.26093972 -33966.74087613
entropy T*S EENTRO = -0.08119230
eigenvalues EBANDS = -2597.65817064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79202431 eV
energy without entropy = -445.71083202 energy(sigma->0) = -445.76496022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1908764E-02 (-0.1065962E-03)
number of electron 326.0000214 magnetization
augmentation part 9.2221474 magnetization
Broyden mixing:
rms(total) = 0.11472E-01 rms(broyden)= 0.11259E-01
rms(prec ) = 0.12745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
3.8144 2.5026 2.2973 1.7495 1.0011 1.0011 0.9746 0.9746 0.8078 0.8078
0.8008 0.8008 0.2885 0.4392 0.5669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.97195034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88150194
PAW double counting = 34633.95547535 -33964.43642570
entropy T*S EENTRO = -0.08014595
eigenvalues EBANDS = -2598.12700412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79393308 eV
energy without entropy = -445.71378713 energy(sigma->0) = -445.76721776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6016722E-03 (-0.2476266E-04)
number of electron 326.0000214 magnetization
augmentation part 9.2247347 magnetization
Broyden mixing:
rms(total) = 0.32790E-02 rms(broyden)= 0.32440E-02
rms(prec ) = 0.36806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
4.3682 2.7564 2.2439 2.1089 1.1321 1.1321 0.9857 0.9857 0.8491 0.8491
0.8181 0.8181 0.2885 0.4392 0.6834 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.93560818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88383420
PAW double counting = 34638.46197563 -33968.94193930
entropy T*S EENTRO = -0.08059954
eigenvalues EBANDS = -2598.16681330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79453475 eV
energy without entropy = -445.71393521 energy(sigma->0) = -445.76766824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6870175E-03 (-0.2540756E-04)
number of electron 326.0000214 magnetization
augmentation part 9.2220364 magnetization
Broyden mixing:
rms(total) = 0.56929E-02 rms(broyden)= 0.56727E-02
rms(prec ) = 0.66277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
5.6523 3.0971 2.3949 2.0004 1.0627 1.0627 1.2729 1.0023 1.0023 0.8302
0.8302 0.2885 0.4392 0.8358 0.7661 0.7661 0.5829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.83273134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88758544
PAW double counting = 34646.36948588 -33976.84865330
entropy T*S EENTRO = -0.08032756
eigenvalues EBANDS = -2598.27519661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79522177 eV
energy without entropy = -445.71489421 energy(sigma->0) = -445.76844591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3756326E-03 (-0.1541619E-04)
number of electron 326.0000215 magnetization
augmentation part 9.2257489 magnetization
Broyden mixing:
rms(total) = 0.90298E-02 rms(broyden)= 0.89664E-02
rms(prec ) = 0.10322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
6.1730 3.0692 2.3430 2.0446 1.1092 1.1092 1.2922 0.2885 0.9691 0.9691
0.8489 0.8489 0.9400 0.4392 0.8053 0.8053 0.6758 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.76568585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88491140
PAW double counting = 34648.40594838 -33978.88567866
entropy T*S EENTRO = -0.08088742
eigenvalues EBANDS = -2598.33882098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79559740 eV
energy without entropy = -445.71470998 energy(sigma->0) = -445.76863493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5877239E-04 (-0.6851733E-05)
number of electron 326.0000214 magnetization
augmentation part 9.2229758 magnetization
Broyden mixing:
rms(total) = 0.15212E-02 rms(broyden)= 0.13929E-02
rms(prec ) = 0.16376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
6.5454 3.1356 2.3499 2.3499 1.3062 1.3062 1.0850 1.0850 1.0211 1.0211
1.0282 0.8326 0.8326 0.2885 0.4392 0.7621 0.7621 0.7006 0.5874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.70296515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88467605
PAW double counting = 34647.30687941 -33977.78687701
entropy T*S EENTRO = -0.08052445
eigenvalues EBANDS = -2598.40146076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79565617 eV
energy without entropy = -445.71513173 energy(sigma->0) = -445.76881469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1064716E-03 (-0.2255252E-05)
number of electron 326.0000214 magnetization
augmentation part 9.2240466 magnetization
Broyden mixing:
rms(total) = 0.14337E-02 rms(broyden)= 0.14304E-02
rms(prec ) = 0.16578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
6.7758 3.2255 2.3368 2.3368 1.4101 1.3002 1.3002 1.0924 1.0924 0.9847
0.9847 0.2885 0.8389 0.8389 0.4392 0.7965 0.7965 0.6867 0.6867 0.5885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.63861026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88112350
PAW double counting = 34645.75091590 -33976.22963226
entropy T*S EENTRO = -0.08061777
eigenvalues EBANDS = -2598.46355749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79576264 eV
energy without entropy = -445.71514488 energy(sigma->0) = -445.76889006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.5091430E-04 (-0.7376465E-06)
number of electron 326.0000214 magnetization
augmentation part 9.2234579 magnetization
Broyden mixing:
rms(total) = 0.10584E-02 rms(broyden)= 0.10458E-02
rms(prec ) = 0.11944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
7.3092 3.0036 2.8533 2.4821 1.9341 1.1050 1.1050 1.0336 1.0336 1.0417
1.0417 0.9937 0.9937 0.8310 0.8310 0.2885 0.4392 0.7272 0.7272 0.6774
0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.64588768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88323553
PAW double counting = 34646.69908504 -33977.17799513
entropy T*S EENTRO = -0.08053414
eigenvalues EBANDS = -2598.45833291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79581356 eV
energy without entropy = -445.71527942 energy(sigma->0) = -445.76896885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3625167E-04 (-0.5393440E-06)
number of electron 326.0000214 magnetization
augmentation part 9.2235566 magnetization
Broyden mixing:
rms(total) = 0.25743E-03 rms(broyden)= 0.25076E-03
rms(prec ) = 0.28321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
7.4485 3.3130 2.8921 2.3035 1.6157 1.4733 1.1128 1.1128 1.1021 1.1021
0.9824 0.9824 0.2885 0.8346 0.8346 0.9321 0.9321 0.4392 0.7194 0.7194
0.6797 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.65146761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88434960
PAW double counting = 34646.28234159 -33976.76136171
entropy T*S EENTRO = -0.08057551
eigenvalues EBANDS = -2598.45375192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79584981 eV
energy without entropy = -445.71527430 energy(sigma->0) = -445.76899131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1675252E-04 (-0.1468784E-06)
number of electron 326.0000214 magnetization
augmentation part 9.2234441 magnetization
Broyden mixing:
rms(total) = 0.30061E-03 rms(broyden)= 0.29977E-03
rms(prec ) = 0.35416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
7.6849 3.4826 2.8217 2.5012 1.7902 1.7902 1.1284 1.1284 1.0893 1.0893
0.9911 0.9911 0.2885 1.1235 0.8340 0.8340 0.9352 0.9352 0.4392 0.7164
0.7164 0.6729 0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.63709938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88408785
PAW double counting = 34646.27846219 -33976.75759407
entropy T*S EENTRO = -0.08056143
eigenvalues EBANDS = -2598.46777746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79586656 eV
energy without entropy = -445.71530514 energy(sigma->0) = -445.76901275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1420235E-04 (-0.1185145E-06)
number of electron 326.0000214 magnetization
augmentation part 9.2236414 magnetization
Broyden mixing:
rms(total) = 0.44396E-03 rms(broyden)= 0.44062E-03
rms(prec ) = 0.50857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
7.7279 3.8332 2.9883 2.5343 2.0017 1.5814 1.1306 1.1306 1.1803 1.1803
0.2885 1.0535 1.0535 0.9651 0.9651 0.8365 0.8365 0.4392 0.9176 0.9176
0.7224 0.7224 0.5896 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.62427365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88374103
PAW double counting = 34645.88495711 -33976.36419764
entropy T*S EENTRO = -0.08058976
eigenvalues EBANDS = -2598.48013359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79588077 eV
energy without entropy = -445.71529101 energy(sigma->0) = -445.76901751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5592199E-05 (-0.3616157E-07)
number of electron 326.0000214 magnetization
augmentation part 9.2236414 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23800.10274153
-Hartree energ DENC = -38489.61748727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88377410
PAW double counting = 34645.93139596 -33976.41058581
entropy T*S EENTRO = -0.08057590
eigenvalues EBANDS = -2598.48702318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79588636 eV
energy without entropy = -445.71531045 energy(sigma->0) = -445.76902772
--------------------------------------------------------------------------------------------------------
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 -89.9302 2 -89.9425 3 -89.9244 4 -89.9156 5 -90.1080
6 -90.1307 7 -89.8021 8 -90.2698 9 -89.8043 10 -90.2594
11 -89.8472 12 -89.8906 13 -89.9251 14 -89.9119 15 -89.9942
16 -90.1363 17 -90.0987 18 -89.9237 19 -90.2601 20 -89.9575
21 -90.2730 22 -89.9230 23 -89.9584 24 -89.9296 25 -89.9133
26 -90.0546 27 -90.1501 28 -89.7781 29 -90.2724 30 -89.8068
31 -90.2629 32 -89.9000 33 -89.9284 34 -89.9023 35 -89.9771
36 -90.0934 37 -90.2092 38 -89.9231 39 -90.2541 40 -89.9577
41 -90.2696 42 -90.0874 43 -76.1472 44 -76.8310 45 -77.0449
46 -77.0426 47 -76.7819 48 -76.3376 49 -77.0419 50 -77.0476
51 -76.4676 52 -76.8447 53 -77.0350 54 -77.0440 55 -76.8218
56 -76.5171 57 -77.0463 58 -77.0382 59 -39.9874 60 -40.3469
61 -40.3723 62 -39.9412 63 -39.7239 64 -40.3762 65 -40.3485
66 -40.0066 67 -39.9782 68 -40.3586 69 -40.3738 70 -39.9232
71 -40.3725 72 -40.3418 73 -37.2625 74 -68.0736 75 -80.3054
76 -79.4213 77 -80.3048 78 -79.5777 79 -77.7367 80 -79.1916
E-fermi : -0.9524 XC(G=0): -5.5363 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7352 2.00000
2 -24.2312 2.00000
3 -24.0046 2.00000
4 -23.2726 2.00000
5 -22.8712 2.00000
6 -21.8498 2.00000
7 -21.7803 2.00000
8 -21.7367 2.00000
9 -21.6652 2.00000
10 -21.2511 2.00000
11 -21.2490 2.00000
12 -21.2481 2.00000
13 -21.2434 2.00000
14 -21.0820 2.00000
15 -21.0353 2.00000
16 -20.8118 2.00000
17 -20.7515 2.00000
18 -20.7200 2.00000
19 -20.5550 2.00000
20 -20.5091 2.00000
21 -20.4586 2.00000
22 -20.1490 2.00000
23 -14.9227 2.00000
24 -12.4329 2.00000
25 -11.7390 2.00000
26 -11.4281 2.00000
27 -11.3608 2.00000
28 -10.9961 2.00000
29 -10.9403 2.00000
30 -10.8065 2.00000
31 -10.6289 2.00000
32 -10.4749 2.00000
33 -10.4716 2.00000
34 -10.3578 2.00000
35 -10.3492 2.00000
36 -10.2163 2.00000
37 -10.1736 2.00000
38 -10.1257 2.00000
39 -10.1106 2.00000
40 -10.0767 2.00000
41 -9.7253 2.00000
42 -9.7171 2.00000
43 -9.6880 2.00000
44 -9.6379 2.00000
45 -9.5522 2.00000
46 -9.3525 2.00000
47 -9.2830 2.00000
48 -9.2304 2.00000
49 -9.1141 2.00000
50 -8.8959 2.00000
51 -8.8871 2.00000
52 -8.7389 2.00000
53 -8.6969 2.00000
54 -8.5302 2.00000
55 -8.3415 2.00000
56 -8.1469 2.00000
57 -7.9169 2.00000
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60 -7.7728 2.00000
61 -7.7102 2.00000
62 -7.6435 2.00000
63 -7.4990 2.00000
64 -7.3025 2.00000
65 -7.1804 2.00000
66 -7.0603 2.00000
67 -7.0204 2.00000
68 -6.9816 2.00000
69 -6.9087 2.00000
70 -6.9055 2.00000
71 -6.8195 2.00000
72 -6.6937 2.00000
73 -6.6296 2.00000
74 -6.5409 2.00000
75 -6.3847 2.00000
76 -6.3473 2.00000
77 -6.2792 2.00000
78 -6.2436 2.00000
79 -6.1409 2.00000
80 -5.9084 2.00000
81 -5.8726 2.00000
82 -5.8454 2.00000
83 -5.7813 2.00000
84 -5.7689 2.00000
85 -5.6437 2.00000
86 -5.5729 2.00000
87 -5.5321 2.00000
88 -5.4916 2.00000
89 -5.4752 2.00000
90 -5.2164 2.00000
91 -5.1651 2.00000
92 -5.0993 2.00000
93 -5.0905 2.00000
94 -5.0661 2.00000
95 -5.0634 2.00000
96 -4.9927 2.00000
97 -4.9189 2.00000
98 -4.8395 2.00000
99 -4.8256 2.00000
100 -4.7834 2.00000
101 -4.7737 2.00000
102 -4.7327 2.00000
103 -4.7096 2.00000
104 -4.6797 2.00000
105 -4.6552 2.00000
106 -4.6323 2.00000
107 -4.5904 2.00000
108 -4.5228 2.00000
109 -4.4941 2.00000
110 -4.4750 2.00000
111 -4.4485 2.00000
112 -4.3233 2.00000
113 -4.2882 2.00000
114 -4.2336 2.00000
115 -4.1869 2.00000
116 -4.1786 2.00000
117 -4.1299 2.00000
118 -4.1093 2.00000
119 -4.0673 2.00000
120 -4.0443 2.00000
121 -3.9854 2.00000
122 -3.8503 2.00000
123 -3.8229 2.00000
124 -3.7895 2.00000
125 -3.7383 2.00000
126 -3.6594 2.00000
127 -3.6339 2.00000
128 -3.6008 2.00000
129 -3.5718 2.00000
130 -3.5599 2.00000
131 -3.5224 2.00000
132 -3.4721 2.00000
133 -3.3669 2.00000
134 -3.3075 2.00000
135 -3.2489 2.00000
136 -3.2172 2.00000
137 -2.9377 2.00000
138 -2.6845 2.00000
139 -2.6691 2.00000
140 -2.6116 2.00000
141 -2.5076 2.00000
142 -2.4111 2.00000
143 -2.4052 2.00000
144 -2.3910 2.00000
145 -2.3654 2.00000
146 -2.3087 2.00000
147 -2.3046 2.00000
148 -2.2882 2.00000
149 -2.2551 2.00000
150 -2.1616 2.00000
151 -2.0762 2.00000
152 -2.0374 2.00000
153 -2.0226 2.00000
154 -1.9477 2.00000
155 -1.9187 2.00000
156 -1.9003 2.00000
157 -1.8443 2.00000
158 -1.7442 2.00000
159 -1.6684 2.00001
160 -1.5127 2.00054
161 -1.1032 1.95458
162 -0.9992 1.38434
163 -0.9629 1.08855
164 -0.6663 -0.06120
165 0.2370 -0.00000
166 0.5613 -0.00000
167 0.5680 -0.00000
168 0.6280 -0.00000
169 0.6344 -0.00000
170 0.6360 -0.00000
171 0.8250 -0.00000
172 0.8506 -0.00000
173 0.9002 -0.00000
174 0.9080 -0.00000
175 0.9822 -0.00000
176 1.1133 -0.00000
177 1.1481 -0.00000
178 1.2928 -0.00000
179 1.5368 -0.00000
180 1.5459 -0.00000
181 1.6388 -0.00000
182 1.6548 -0.00000
183 1.9935 -0.00000
184 2.0048 -0.00000
185 2.0598 -0.00000
186 2.1445 -0.00000
187 2.2045 -0.00000
188 2.2335 -0.00000
189 2.3326 -0.00000
190 2.3634 -0.00000
191 2.3891 -0.00000
192 2.4110 -0.00000
193 2.4614 -0.00000
194 2.5083 -0.00000
195 2.5398 -0.00000
196 2.7329 -0.00000
197 2.7393 -0.00000
198 2.7745 -0.00000
199 2.9209 -0.00000
200 3.0247 -0.00000
201 3.0848 -0.00000
202 3.1077 -0.00000
203 3.1167 -0.00000
204 3.1448 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7344 2.00000
2 -24.2304 2.00000
3 -24.0043 2.00000
4 -23.2733 2.00000
5 -22.8693 2.00000
6 -21.8489 2.00000
7 -21.6240 2.00000
8 -21.6214 2.00000
9 -21.5900 2.00000
10 -21.5885 2.00000
11 -21.5021 2.00000
12 -21.4713 2.00000
13 -20.9318 2.00000
14 -20.9303 2.00000
15 -20.8930 2.00000
16 -20.8899 2.00000
17 -20.7206 2.00000
18 -20.6495 2.00000
19 -20.6458 2.00000
20 -20.5335 2.00000
21 -20.4991 2.00000
22 -20.1494 2.00000
23 -14.9218 2.00000
24 -11.9021 2.00000
25 -11.8996 2.00000
26 -11.2590 2.00000
27 -11.2492 2.00000
28 -11.0160 2.00000
29 -11.0119 2.00000
30 -10.8971 2.00000
31 -10.8914 2.00000
32 -10.7219 2.00000
33 -10.6923 2.00000
34 -10.5763 2.00000
35 -10.5523 2.00000
36 -10.3679 2.00000
37 -10.3615 2.00000
38 -10.3384 2.00000
39 -10.3186 2.00000
40 -9.7703 2.00000
41 -9.7466 2.00000
42 -9.6373 2.00000
43 -9.6225 2.00000
44 -9.5894 2.00000
45 -9.4677 2.00000
46 -9.4615 2.00000
47 -9.4314 2.00000
48 -9.3523 2.00000
49 -9.2994 2.00000
50 -8.7379 2.00000
51 -8.7079 2.00000
52 -8.5736 2.00000
53 -8.5338 2.00000
54 -8.5154 2.00000
55 -8.4316 2.00000
56 -8.2633 2.00000
57 -8.1017 2.00000
58 -7.7187 2.00000
59 -7.6403 2.00000
60 -7.6108 2.00000
61 -7.5944 2.00000
62 -7.5136 2.00000
63 -7.4035 2.00000
64 -7.2830 2.00000
65 -7.0436 2.00000
66 -6.9409 2.00000
67 -6.8285 2.00000
68 -6.7426 2.00000
69 -6.7243 2.00000
70 -6.6376 2.00000
71 -6.5116 2.00000
72 -6.4076 2.00000
73 -6.2775 2.00000
74 -6.2014 2.00000
75 -6.1127 2.00000
76 -6.0415 2.00000
77 -6.0125 2.00000
78 -5.9915 2.00000
79 -5.8635 2.00000
80 -5.8403 2.00000
81 -5.7854 2.00000
82 -5.7254 2.00000
83 -5.6509 2.00000
84 -5.5329 2.00000
85 -5.5280 2.00000
86 -5.4531 2.00000
87 -5.4405 2.00000
88 -5.4173 2.00000
89 -5.3832 2.00000
90 -5.3015 2.00000
91 -5.2730 2.00000
92 -5.2601 2.00000
93 -5.2032 2.00000
94 -5.1393 2.00000
95 -5.0956 2.00000
96 -5.0506 2.00000
97 -5.0355 2.00000
98 -4.9925 2.00000
99 -4.9801 2.00000
100 -4.9379 2.00000
101 -4.8973 2.00000
102 -4.8253 2.00000
103 -4.7639 2.00000
104 -4.7303 2.00000
105 -4.6424 2.00000
106 -4.6129 2.00000
107 -4.5842 2.00000
108 -4.5635 2.00000
109 -4.5370 2.00000
110 -4.4923 2.00000
111 -4.4756 2.00000
112 -4.4015 2.00000
113 -4.3667 2.00000
114 -4.3144 2.00000
115 -4.2692 2.00000
116 -4.2320 2.00000
117 -4.2074 2.00000
118 -4.1696 2.00000
119 -4.1123 2.00000
120 -4.0435 2.00000
121 -4.0251 2.00000
122 -3.9767 2.00000
123 -3.9444 2.00000
124 -3.9230 2.00000
125 -3.8598 2.00000
126 -3.8482 2.00000
127 -3.7645 2.00000
128 -3.6974 2.00000
129 -3.6866 2.00000
130 -3.5987 2.00000
131 -3.4596 2.00000
132 -3.4149 2.00000
133 -3.3848 2.00000
134 -3.3567 2.00000
135 -3.3110 2.00000
136 -3.2874 2.00000
137 -3.2531 2.00000
138 -3.1642 2.00000
139 -3.1295 2.00000
140 -3.1100 2.00000
141 -3.0621 2.00000
142 -2.9891 2.00000
143 -2.9425 2.00000
144 -2.9112 2.00000
145 -2.6270 2.00000
146 -2.5817 2.00000
147 -2.4054 2.00000
148 -2.4032 2.00000
149 -2.2885 2.00000
150 -2.2845 2.00000
151 -2.2177 2.00000
152 -2.2088 2.00000
153 -2.1112 2.00000
154 -2.1000 2.00000
155 -1.9895 2.00000
156 -1.9525 2.00000
157 -1.9374 2.00000
158 -1.9201 2.00000
159 -1.9035 2.00000
160 -1.8648 2.00000
161 -1.8060 2.00000
162 -1.7237 2.00000
163 -1.6855 2.00000
164 -0.9673 1.12522
165 0.3149 -0.00000
166 0.3291 -0.00000
167 0.7781 -0.00000
168 0.7793 -0.00000
169 1.4387 -0.00000
170 1.4907 -0.00000
171 1.5542 -0.00000
172 1.5690 -0.00000
173 1.5801 -0.00000
174 1.5995 -0.00000
175 1.7102 -0.00000
176 1.7294 -0.00000
177 1.9036 -0.00000
178 1.9292 -0.00000
179 2.1238 -0.00000
180 2.1540 -0.00000
181 2.1716 -0.00000
182 2.1849 -0.00000
183 2.2893 -0.00000
184 2.3001 -0.00000
185 2.3040 -0.00000
186 2.3275 -0.00000
187 2.3455 -0.00000
188 2.3622 -0.00000
189 2.5238 -0.00000
190 2.5389 -0.00000
191 2.5686 -0.00000
192 2.5889 -0.00000
193 2.7435 -0.00000
194 2.7732 -0.00000
195 3.2380 -0.00000
196 3.2548 -0.00000
197 3.3425 -0.00000
198 3.3608 -0.00000
199 3.4168 -0.00000
200 3.4351 -0.00000
201 3.4720 -0.00000
202 3.4799 -0.00000
203 3.5614 -0.00000
204 3.6061 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7347 2.00000
2 -24.2307 2.00000
3 -24.0041 2.00000
4 -23.2723 2.00000
5 -22.8706 2.00000
6 -21.8493 2.00000
7 -21.7640 2.00000
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9 -21.6650 2.00000
10 -21.2500 2.00000
11 -21.2497 2.00000
12 -21.2480 2.00000
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14 -21.0819 2.00000
15 -21.0352 2.00000
16 -20.7887 2.00000
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20 -20.5071 2.00000
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26 -11.5330 2.00000
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115 -4.1599 2.00000
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128 -3.5048 2.00000
129 -3.4904 2.00000
130 -3.4841 2.00000
131 -3.4185 2.00000
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133 -3.3340 2.00000
134 -3.2159 2.00000
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136 -3.0456 2.00000
137 -3.0129 2.00000
138 -2.9535 2.00000
139 -2.8916 2.00000
140 -2.8149 2.00000
141 -2.7541 2.00000
142 -2.7464 2.00000
143 -2.6913 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 29952.93103-35757.64464 29604.75057 119.18886 6.38245 70.48204
Hartree 34354.85839-29380.04163 33514.75270 47.48571 33.86553 52.47713
E(xc) -1328.01371 -1329.67782 -1327.41805 0.31535 -0.20712 -0.08540
Local -68565.42489 60871.10441-67342.47705 -164.07744 -50.82473 -125.79547
n-local 889.77803 908.07429 908.41277 -0.57914 0.13851 3.70044
augment -22.52631 -20.67319 -24.01205 -0.54132 0.63270 0.57199
Kinetic 4566.18093 4544.06995 4504.33578 -3.31812 9.97913 -2.22802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6598710 -20.2319826 -17.0986978 -1.5261009 -0.0335353 -0.8772863
in kB -5.8349618 -15.4118583 -13.0250560 -1.1625183 -0.0255458 -0.6682792
external PRESSURE = -11.4239587 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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0.398E+02 -.852E+02 0.309E+02 -.449E+02 0.862E+02 -.353E+02 0.507E+01 -.919E+00 0.438E+01 0.270E-05 -.200E-03 0.958E-05
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.806E+00 -.468E+01 0.331E-05 0.126E-03 -.865E-05
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.112E+03 -.359E+02 -.529E+01 0.875E+00 0.470E+01 -.288E-05 0.930E-05 -.653E-05
0.415E+02 -.870E+02 -.273E+02 -.466E+02 0.882E+02 0.316E+02 0.510E+01 -.121E+01 -.429E+01 -.287E-04 -.194E-03 0.247E-04
0.295E+02 -.101E+03 0.241E+02 -.314E+02 0.105E+03 -.303E+02 0.214E+01 -.428E+01 0.611E+01 -.605E-04 -.245E-03 0.576E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.529E+01 0.879E+00 -.470E+01 -.343E-05 0.119E-04 0.109E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.898E+00 0.464E+01 -.986E-05 0.123E-03 0.223E-04
-.224E+02 -.129E+03 0.312E+02 0.265E+02 0.135E+03 -.323E+02 -.416E+01 -.660E+01 0.110E+01 -.366E-04 -.270E-03 0.388E-05
0.381E+02 -.838E+02 0.291E+02 -.433E+02 0.847E+02 -.334E+02 0.519E+01 -.992E+00 0.427E+01 -.207E-04 -.200E-03 -.574E-05
-.414E+02 0.111E+03 -.308E+02 0.467E+02 -.112E+03 0.354E+02 -.529E+01 0.898E+00 -.466E+01 -.336E-05 0.120E-03 -.147E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.873E+00 0.470E+01 -.625E-05 0.909E-05 -.871E-05
0.331E+02 -.865E+02 -.309E+02 -.379E+02 0.876E+02 0.352E+02 0.491E+01 -.108E+01 -.431E+01 -.169E-04 -.202E-03 0.202E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.858E+00 -.469E+01 0.524E-05 0.678E-05 0.167E-04
-.412E+02 0.110E+03 0.304E+02 0.464E+02 -.111E+03 -.351E+02 -.526E+01 0.853E+00 0.465E+01 -.114E-04 0.123E-03 0.183E-04
0.954E+01 -.558E+02 -.101E+02 -.981E+01 0.507E+02 0.102E+02 0.315E+00 0.614E+01 -.157E+00 -.267E-04 0.327E-03 0.204E-04
0.517E+02 -.584E+03 -.851E+02 -.586E+02 0.597E+03 0.862E+02 0.680E+01 -.126E+02 -.111E+01 -.153E-03 -.380E-03 -.164E-03
-.220E+03 -.812E+03 -.510E+02 0.263E+03 0.827E+03 0.403E+02 -.435E+02 -.157E+02 0.107E+02 0.124E-02 -.741E-03 0.163E-03
0.118E+03 -.840E+03 0.344E+03 -.134E+03 0.855E+03 -.383E+03 0.160E+02 -.147E+02 0.386E+02 -.497E-03 -.101E-02 -.387E-03
0.325E+02 -.800E+03 -.321E+03 -.410E+02 0.814E+03 0.366E+03 0.846E+01 -.135E+02 -.447E+02 0.341E-03 -.104E-02 0.786E-03
0.202E+03 -.731E+03 -.242E+02 -.227E+03 0.737E+03 0.323E+02 0.252E+02 -.661E+01 -.798E+01 -.119E-02 -.120E-02 -.387E-03
0.111E+02 -.803E+03 -.241E+02 -.914E+01 0.847E+03 0.230E+02 -.207E+01 -.450E+02 0.115E+01 -.483E-04 0.117E-02 0.828E-04
-.243E+03 -.756E+03 0.235E+03 0.274E+03 0.764E+03 -.247E+03 -.320E+02 -.844E+01 0.121E+02 0.418E-03 -.137E-02 -.121E-02
-----------------------------------------------------------------------------------------------
-.584E+02 0.662E+02 0.338E+02 0.568E-13 -.227E-12 0.142E-12 0.585E+02 -.661E+02 -.337E+02 -.233E-03 -.159E-01 -.835E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50960 7.79223 0.68256 -0.000128 0.010535 0.002636
6.51163 9.75631 4.81907 0.003463 -0.004998 0.007731
0.76284 7.78693 2.09220 -0.010672 0.010986 0.003465
0.76547 9.71296 3.45357 -0.020182 -0.009477 -0.009658
6.59351 13.71891 4.75778 -0.021771 -0.024738 -0.041009
0.81478 13.63632 3.31793 0.059672 -0.018227 0.009021
6.52679 11.61577 0.70951 -0.014682 0.005900 -0.024158
6.47971 5.81717 4.79272 -0.000109 -0.000537 -0.002241
0.77317 11.61911 2.10693 0.006947 -0.007478 -0.026492
0.73176 5.79866 3.40144 -0.003099 0.012039 -0.005627
2.71459 16.77181 5.59852 0.050681 -0.089401 -0.036179
6.51129 7.79959 6.12335 -0.002911 0.003448 -0.006156
6.51782 9.72920 10.16924 -0.005930 -0.006742 0.001063
0.76591 7.83189 7.52115 -0.008500 -0.007855 -0.003734
0.76938 9.82175 8.79775 0.006793 -0.019119 0.023108
6.51836 13.61532 10.30593 0.019069 0.021164 -0.029948
0.78709 13.75364 8.92629 0.002260 -0.075889 -0.020303
6.52002 11.75392 6.08844 -0.002303 -0.011027 0.013525
6.48055 5.79911 10.21584 -0.000100 0.013572 0.004240
0.76952 11.82327 7.50148 -0.005675 0.001878 0.015274
0.73497 5.83036 8.82956 -0.003087 -0.001537 0.007474
2.67611 7.78775 0.68119 0.009141 0.012480 0.006200
2.67925 9.78007 4.82050 0.009357 0.001333 -0.008923
4.59088 7.79629 2.09253 0.013782 0.003037 -0.007545
4.59535 9.72358 3.45405 0.029342 -0.019017 -0.016822
2.74297 13.74088 4.71965 0.010936 -0.248625 -0.135668
4.67807 13.66004 3.33308 -0.057118 0.009196 0.056203
2.69850 11.60320 0.73721 0.021599 -0.015662 -0.004133
2.64714 5.82394 4.79100 0.001707 -0.009519 -0.008203
4.62566 11.63340 2.11049 0.000778 0.030195 0.038064
4.56334 5.80600 3.40180 0.007142 0.012778 -0.006291
2.67591 7.81350 6.11412 0.005684 -0.021546 0.013112
2.68076 9.72814 10.17837 0.017053 0.007266 -0.002297
4.58987 7.81181 7.51593 0.014583 0.005351 0.010069
4.59621 9.78980 8.80423 0.008890 -0.006845 0.014745
2.69542 13.58818 10.33786 0.000206 0.003611 0.002586
4.58736 13.70013 8.90620 0.007634 -0.026061 0.011524
2.68396 11.78250 6.08794 0.014122 0.032754 -0.021927
2.64957 5.79685 10.21690 0.003768 -0.001591 -0.000253
4.59878 11.77442 7.49808 0.012289 0.028664 0.024100
4.56369 5.81640 8.82776 0.006129 0.002596 0.002627
4.50108 16.76495 8.10506 -0.017458 -0.062612 0.033605
2.77733 15.07439 5.61331 0.021078 0.138491 0.055358
0.85498 14.93528 2.26526 -0.028399 0.005921 -0.011089
2.56417 4.52277 5.86084 0.001893 -0.000868 0.017070
0.64678 4.48947 2.34099 0.011107 0.003746 -0.004427
2.79175 14.91092 0.51810 -0.009167 0.014771 0.042979
0.98449 15.27292 8.40958 -0.049038 0.047795 -0.022895
2.56286 4.49242 0.44522 0.006434 -0.006256 0.005186
0.64862 4.54623 7.73935 0.005836 0.005211 -0.008868
6.67218 14.97452 5.80643 0.061604 0.075275 0.031393
4.72494 14.96159 2.28322 -0.016021 0.017076 -0.015305
6.39414 4.51530 5.86219 0.008481 0.000494 0.007216
4.48018 4.49808 2.33924 0.007623 0.007096 -0.003451
6.59643 14.93882 0.48849 -0.011297 0.019750 0.024575
4.54666 15.10544 8.08981 0.015566 0.093724 -0.056561
6.39556 4.49266 0.44251 0.012756 0.006624 0.000643
4.48035 4.52735 7.74327 0.010392 0.004809 -0.006808
0.08370 15.03421 1.61726 0.002509 0.018172 -0.013258
7.15411 4.43336 6.51514 -0.004437 -0.002346 -0.005594
1.40498 4.39860 1.68842 -0.005114 0.000518 0.008513
2.01611 15.05142 1.15276 0.003908 0.006372 0.003459
0.69795 15.79051 7.61769 0.195253 0.016480 -0.085145
7.15390 4.40121 1.09476 -0.007545 -0.001567 -0.008777
1.41112 4.45080 7.09091 -0.003766 0.008188 0.005050
7.20523 15.78940 5.63876 -0.038889 -0.024530 0.056888
3.93946 15.07002 1.65387 0.022337 -0.006921 -0.011500
3.32501 4.42817 6.51040 -0.002375 0.011337 -0.003236
5.23876 4.40739 1.68700 -0.008021 -0.001829 0.008960
5.83090 15.06286 1.14428 0.034975 -0.002281 -0.009696
3.32191 4.40377 1.09711 -0.007216 -0.003741 -0.006861
5.24148 4.43846 7.09210 -0.005365 -0.002735 0.007743
3.29445 19.09526 7.17077 0.044407 1.023302 -0.070181
3.33253 17.42735 7.08527 -0.142114 0.311300 -0.024018
5.98615 17.23807 7.75928 -0.019607 0.008865 0.020449
2.11022 17.26716 4.17533 0.000436 0.101250 0.023188
4.23184 17.16960 9.62716 -0.010038 0.021279 0.039294
1.07385 16.75970 6.21299 0.069397 -0.027654 0.079793
3.34028 20.10064 7.14874 -0.071971 -1.107976 0.070919
4.30610 17.06435 5.03175 -0.264916 -0.319426 -0.023813
-----------------------------------------------------------------------------------
total drift: 0.034873 0.003346 0.088983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7958863579 eV
energy without entropy= -445.7153104545 energy(sigma->0) = -445.76902772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.703
2 0.723 0.929 0.061 1.713
3 0.725 0.924 0.057 1.705
4 0.723 0.934 0.063 1.720
5 0.707 0.918 0.171 1.796
6 0.714 0.915 0.154 1.783
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.593 0.885 0.454 1.931
12 0.725 0.926 0.057 1.709
13 0.723 0.931 0.062 1.717
14 0.726 0.922 0.057 1.704
15 0.724 0.919 0.060 1.703
16 0.716 0.912 0.153 1.782
17 0.707 0.914 0.182 1.803
18 0.726 0.920 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.923 0.056 1.704
25 0.723 0.933 0.062 1.719
26 0.705 0.922 0.189 1.816
27 0.716 0.907 0.152 1.775
28 0.727 0.942 0.060 1.728
29 0.707 0.914 0.148 1.769
30 0.727 0.936 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.917 0.154 1.787
37 0.706 0.912 0.177 1.794
38 0.727 0.917 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.629 0.952 0.482 2.063
43 1.241 2.962 0.006 4.208
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.189
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.956 0.009 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.938 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.968 0.005 4.211
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.138 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.125 0.006 0.000 0.131
74 1.013 2.061 0.006 3.080
75 1.474 3.748 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.750 0.006 5.229
78 1.470 3.742 0.003 5.215
79 1.472 3.729 0.006 5.207
80 1.478 3.714 0.004 5.196
--------------------------------------------------
tot 61.80 110.33 5.04 177.16
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 773.698
User time (sec): 771.934
System time (sec): 1.764
Elapsed time (sec): 773.693
Maximum memory used (kb): 1583720.
Average memory used (kb): N/A
Minor page faults: 180374
Major page faults: 0
Voluntary context switches: 8228