./iterations/neb0_image08_iter38_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 16:45:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.439- 51 1.65 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.306- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.348 0.662 0.518- 76 1.62 43 1.69 78 1.72 80 1.73 74 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.37 37 2.39
17 0.102 0.542 0.822- 48 1.63 16 2.37 36 2.38 20 2.39
18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.39
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.542 0.435- 43 1.62 27 2.36 6 2.37 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.38 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.661 0.746- 77 1.59 75 1.60 56 1.65 74 1.69
43 0.358 0.596 0.516- 26 1.62 11 1.69
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.116 0.604 0.779- 63 0.98 17 1.63
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.536- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.745- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.705- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.622 0.528- 51 0.98
67 0.515 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.439 0.751 0.654- 79 0.98
74 0.441 0.688 0.652- 42 1.69 11 1.74
75 0.789 0.679 0.720- 42 1.60
76 0.274 0.680 0.384- 11 1.62
77 0.549 0.680 0.883- 42 1.59
78 0.141 0.665 0.578- 11 1.72
79 0.436 0.790 0.660- 73 0.98
80 0.558 0.676 0.470- 11 1.73
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)
0.849322370 0.307758020 0.062684400
0.849903200 0.385221440 0.444380670
0.099225890 0.307490330 0.192618890
0.099217870 0.383510140 0.317678460
0.858454300 0.542169720 0.438526120
0.104553980 0.537985510 0.306442100
0.848344950 0.458828290 0.066278390
0.845621930 0.229809070 0.442176840
0.099688180 0.458677310 0.192804180
0.095393480 0.229066530 0.313729640
0.348289830 0.662167410 0.517971780
0.849783760 0.308056700 0.564983460
0.849553020 0.384389840 0.939028890
0.099529840 0.309206430 0.694403780
0.100261460 0.387699590 0.813060750
0.851573340 0.537210940 0.950670770
0.101970180 0.542353890 0.822230480
0.850895280 0.464232030 0.560569030
0.845632560 0.229082250 0.942584290
0.100570760 0.466309990 0.691209340
0.095762790 0.230200690 0.814930270
0.349294810 0.307780240 0.062782120
0.349716310 0.385299150 0.443638790
0.599369140 0.307933910 0.192567970
0.600344120 0.383831980 0.318245190
0.354614760 0.542029380 0.434790440
0.606778840 0.540342770 0.310321310
0.352880480 0.458799420 0.068243800
0.345349730 0.229560720 0.441975550
0.602140790 0.460205400 0.197406640
0.595565170 0.229498950 0.313883800
0.348964630 0.307941350 0.564691330
0.350675670 0.384609180 0.939709540
0.599253240 0.308519820 0.693565360
0.600008920 0.386560210 0.812362470
0.351931560 0.536938560 0.952609600
0.600139910 0.540824660 0.820891140
0.351020260 0.464743410 0.560881250
0.345785020 0.229080400 0.942716110
0.601068270 0.464711700 0.691373010
0.595626830 0.229814720 0.814684510
0.593030570 0.661366620 0.746039460
0.358242010 0.595598840 0.516053380
0.112632300 0.589440430 0.209141370
0.334613280 0.178096740 0.540530810
0.084294980 0.177338800 0.215949540
0.363931020 0.589160850 0.046624260
0.116482930 0.603878620 0.779400000
0.334515890 0.177570840 0.041068270
0.084655670 0.179611920 0.714007480
0.867970680 0.591838030 0.536171790
0.615267960 0.591218750 0.211528500
0.834371790 0.178426250 0.540910190
0.584734330 0.177837930 0.215910720
0.861422080 0.589825730 0.043903680
0.597339760 0.596232190 0.744831010
0.834585630 0.177573120 0.040910530
0.584476790 0.178981840 0.714420510
0.012521850 0.594027180 0.149579650
0.933543450 0.175195110 0.601160380
0.183300850 0.173798120 0.155810970
0.263457870 0.593959950 0.106336370
0.091718460 0.625090700 0.705395650
0.933565610 0.173958750 0.101064330
0.184210210 0.175828220 0.654233870
0.948340310 0.621936870 0.527876260
0.514502100 0.594942440 0.151875200
0.433680070 0.174690650 0.600775800
0.683683520 0.174232560 0.155742340
0.762742490 0.594378120 0.105167710
0.433533690 0.174081430 0.101220190
0.683826360 0.175482900 0.654377660
0.439409370 0.751389290 0.653678110
0.440507290 0.687951940 0.651545820
0.789098500 0.679350200 0.719774170
0.274473020 0.679680590 0.384375390
0.548548560 0.679610620 0.883239410
0.140813970 0.664735690 0.577709470
0.435613810 0.790127210 0.659817390
0.558306230 0.675536200 0.469791290
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)
0.84932237 0.30775802 0.06268440
0.84990320 0.38522144 0.44438067
0.09922589 0.30749033 0.19261889
0.09921787 0.38351014 0.31767846
0.85845430 0.54216972 0.43852612
0.10455398 0.53798551 0.30644210
0.84834495 0.45882829 0.06627839
0.84562193 0.22980907 0.44217684
0.09968818 0.45867731 0.19280418
0.09539348 0.22906653 0.31372964
0.34828983 0.66216741 0.51797178
0.84978376 0.30805670 0.56498346
0.84955302 0.38438984 0.93902889
0.09952984 0.30920643 0.69440378
0.10026146 0.38769959 0.81306075
0.85157334 0.53721094 0.95067077
0.10197018 0.54235389 0.82223048
0.85089528 0.46423203 0.56056903
0.84563256 0.22908225 0.94258429
0.10057076 0.46630999 0.69120934
0.09576279 0.23020069 0.81493027
0.34929481 0.30778024 0.06278212
0.34971631 0.38529915 0.44363879
0.59936914 0.30793391 0.19256797
0.60034412 0.38383198 0.31824519
0.35461476 0.54202938 0.43479044
0.60677884 0.54034277 0.31032131
0.35288048 0.45879942 0.06824380
0.34534973 0.22956072 0.44197555
0.60214079 0.46020540 0.19740664
0.59556517 0.22949895 0.31388380
0.34896463 0.30794135 0.56469133
0.35067567 0.38460918 0.93970954
0.59925324 0.30851982 0.69356536
0.60000892 0.38656021 0.81236247
0.35193156 0.53693856 0.95260960
0.60013991 0.54082466 0.82089114
0.35102026 0.46474341 0.56088125
0.34578502 0.22908040 0.94271611
0.60106827 0.46471170 0.69137301
0.59562683 0.22981472 0.81468451
0.59303057 0.66136662 0.74603946
0.35824201 0.59559884 0.51605338
0.11263230 0.58944043 0.20914137
0.33461328 0.17809674 0.54053081
0.08429498 0.17733880 0.21594954
0.36393102 0.58916085 0.04662426
0.11648293 0.60387862 0.77940000
0.33451589 0.17757084 0.04106827
0.08465567 0.17961192 0.71400748
0.86797068 0.59183803 0.53617179
0.61526796 0.59121875 0.21152850
0.83437179 0.17842625 0.54091019
0.58473433 0.17783793 0.21591072
0.86142208 0.58982573 0.04390368
0.59733976 0.59623219 0.74483101
0.83458563 0.17757312 0.04091053
0.58447679 0.17898184 0.71442051
0.01252185 0.59402718 0.14957965
0.93354345 0.17519511 0.60116038
0.18330085 0.17379812 0.15581097
0.26345787 0.59395995 0.10633637
0.09171846 0.62509070 0.70539565
0.93356561 0.17395875 0.10106433
0.18421021 0.17582822 0.65423387
0.94834031 0.62193687 0.52787626
0.51450210 0.59494244 0.15187520
0.43368007 0.17469065 0.60077580
0.68368352 0.17423256 0.15574234
0.76274249 0.59437812 0.10516771
0.43353369 0.17408143 0.10122019
0.68382636 0.17548290 0.65437766
0.43940937 0.75138929 0.65367811
0.44050729 0.68795194 0.65154582
0.78909850 0.67935020 0.71977417
0.27447302 0.67968059 0.38437539
0.54854856 0.67961062 0.88323941
0.14081397 0.66473569 0.57770947
0.43561381 0.79012721 0.65981739
0.55830623 0.67553620 0.46979129
position of ions in cartesian coordinates (Angst):
6.50844225 7.79434117 0.67932714
6.51289321 9.75619523 4.81586886
0.76037792 7.78756160 2.08746099
0.76031646 9.71285451 3.44276407
6.57842115 13.73109876 4.75242158
0.80120760 13.62512862 3.32099271
6.50095219 11.62037704 0.71827614
6.48008541 5.82019047 4.79198538
0.76392049 11.61655329 2.08946903
0.73100978 5.80138475 3.39996968
2.66897980 16.77018426 5.61339485
6.51197793 7.80190560 6.12287265
6.51020975 9.73513397 10.17650023
0.76270712 7.83102389 7.52543431
0.76831359 9.81895736 8.81135074
6.52569166 13.60551171 10.30266631
0.78140769 13.73576309 8.91072549
6.52049562 11.75723324 6.07503233
6.48016687 5.80178288 10.21503102
0.77068379 11.80986007 7.49081533
0.73383984 5.83010872 8.83161122
2.67668106 7.79490391 0.68038616
2.67991106 9.75816333 4.80782891
4.59302566 7.79879579 2.08690916
4.60049703 9.72100549 3.44890587
2.71744837 13.72754448 4.71193704
4.64980693 13.68482906 3.36303272
2.70415841 11.61964587 0.73957580
2.64644952 5.81390071 4.78980395
4.61426509 11.65525400 2.13934708
4.56387545 5.81233631 3.40164035
2.67415086 7.79898422 6.11970676
2.68726273 9.74068901 10.18387661
4.59213750 7.81363467 7.51634813
4.59792835 9.79010119 8.80378330
2.69688674 13.59861336 10.32367791
4.59893214 13.69703350 8.89621072
2.68990335 11.77018455 6.07841594
2.64978519 5.80173603 10.21645959
4.60604626 11.76938146 7.49258907
4.56434796 5.82033356 8.82894785
4.54445256 16.74990329 8.08502360
2.74524435 15.08425534 5.59260465
0.86311258 14.92828622 2.26651940
2.56417503 4.51051366 5.85787293
0.64596086 4.49131792 2.34030131
2.78883980 14.92120552 0.50527923
0.89262034 15.29395071 8.44656044
2.56342872 4.49719461 0.44506752
0.64872486 4.54888741 7.73788470
6.65134612 14.98900832 5.81063309
4.71485990 14.97332431 2.29238935
6.39387446 4.51885889 5.86198437
4.48087764 4.50395898 2.33988061
6.60116354 14.93804440 0.47579560
4.57747431 15.10029569 8.07192731
6.39551314 4.49725235 0.44335805
4.47890409 4.53292988 7.74236082
0.09595619 15.04445117 1.62103356
7.15383681 4.43702639 6.51493134
1.40465274 4.40164595 1.68856399
2.01890400 15.04274849 1.15239489
0.70284773 15.83117209 7.64455606
7.15400663 4.40571409 1.09526042
1.41162126 4.45306067 7.09010255
7.26722663 15.75129756 5.72073228
3.94268104 15.06763122 1.64591103
3.32333374 4.42425034 6.51076355
5.23913518 4.41264866 1.68782023
5.84497198 15.05333914 1.13972982
3.32221202 4.40882111 1.09694952
5.24022978 4.44431502 7.09166084
3.36723794 19.02983544 7.08407963
3.37565141 17.42320842 7.06097145
6.04694072 17.20535904 7.80037982
2.10331420 17.21372656 4.16557604
4.20358247 17.21195448 9.57189513
1.07907153 16.83522903 6.26078773
3.33815219 20.01091975 7.15061261
4.27835647 17.10876491 5.09125036
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2353
Maximum index for augmentation-charges 4211 (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) : 0.2103680E+04 (-0.1160449E+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 = 23854.61825452
-Hartree energ DENC = -38028.26013987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23401608
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00400021
eigenvalues EBANDS = -533.00354051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.67994333 eV
energy without entropy = 2103.67594312 energy(sigma->0) = 2103.67860992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2245117E+04 (-0.2155216E+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 = 23854.61825452
-Hartree energ DENC = -38028.26013987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23401608
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01455799
eigenvalues EBANDS = -2778.13063222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.43659061 eV
energy without entropy = -141.45114860 energy(sigma->0) = -141.44144327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3249793E+03 (-0.3217255E+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 = 23854.61825452
-Hartree energ DENC = -38028.26013987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23401608
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02071568
eigenvalues EBANDS = -3103.07470317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.41593523 eV
energy without entropy = -466.39521954 energy(sigma->0) = -466.40903000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1249542E+02 (-0.1244485E+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 = 23854.61825452
-Hartree energ DENC = -38028.26013987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23401608
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02344668
eigenvalues EBANDS = -3115.56738880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.91135186 eV
energy without entropy = -478.88790517 energy(sigma->0) = -478.90353630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4531841E+00 (-0.4529739E+00)
number of electron 325.9999839 magnetization
augmentation part 12.2260746 magnetization
Broyden mixing:
rms(total) = 0.42820E+01 rms(broyden)= 0.42786E+01
rms(prec ) = 0.44693E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38028.26013987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23401608
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02353100
eigenvalues EBANDS = -3116.02048856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.36453594 eV
energy without entropy = -479.34100494 energy(sigma->0) = -479.35669227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3169110E+02 (-0.1444608E+02)
number of electron 325.9999852 magnetization
augmentation part 9.4352507 magnetization
Broyden mixing:
rms(total) = 0.27056E+01 rms(broyden)= 0.27036E+01
rms(prec ) = 0.27629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38434.95941632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58256605
PAW double counting = 19914.73667884 -19245.81084822
entropy T*S EENTRO = 0.01562269
eigenvalues EBANDS = -2697.73816896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.67343720 eV
energy without entropy = -447.68905989 energy(sigma->0) = -447.67864477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3730622E+00 (-0.4404350E+01)
number of electron 325.9999853 magnetization
augmentation part 9.1271131 magnetization
Broyden mixing:
rms(total) = 0.13533E+01 rms(broyden)= 0.13514E+01
rms(prec ) = 0.14217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0011
1.2021 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38485.71553552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56346284
PAW double counting = 26903.16963613 -26234.24484470
entropy T*S EENTRO = -0.01334427
eigenvalues EBANDS = -2651.30600258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.04649937 eV
energy without entropy = -448.03315510 energy(sigma->0) = -448.04205128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.1003528E+01 (-0.7869237E+00)
number of electron 325.9999853 magnetization
augmentation part 9.0127934 magnetization
Broyden mixing:
rms(total) = 0.99084E+00 rms(broyden)= 0.98814E+00
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0229
1.2843 1.2843 0.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38493.89108006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.20001640
PAW double counting = 30879.28928496 -30210.02363589
entropy T*S EENTRO = 0.00450235
eigenvalues EBANDS = -2645.12218831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.04297182 eV
energy without entropy = -447.04747417 energy(sigma->0) = -447.04447260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.8793570E+00 (-0.1014355E+01)
number of electron 325.9999854 magnetization
augmentation part 9.4358887 magnetization
Broyden mixing:
rms(total) = 0.56130E+00 rms(broyden)= 0.55663E+00
rms(prec ) = 0.64903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.2304 0.9628 0.9628 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38508.99386170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.46676149
PAW double counting = 32922.79184192 -32253.31388335
entropy T*S EENTRO = -0.00662210
eigenvalues EBANDS = -2630.60797979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16361482 eV
energy without entropy = -446.15699272 energy(sigma->0) = -446.16140745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.9823928E-01 (-0.9228960E-01)
number of electron 325.9999853 magnetization
augmentation part 9.0828087 magnetization
Broyden mixing:
rms(total) = 0.64241E+00 rms(broyden)= 0.63775E+00
rms(prec ) = 0.72559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.2762 1.0444 1.0444 0.6745 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38539.83383009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55878766
PAW double counting = 35054.93960740 -34385.70925708
entropy T*S EENTRO = 0.02071013
eigenvalues EBANDS = -2602.73800084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26185410 eV
energy without entropy = -446.28256423 energy(sigma->0) = -446.26875748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5891426E+00 (-0.2049475E+00)
number of electron 325.9999854 magnetization
augmentation part 9.1975964 magnetization
Broyden mixing:
rms(total) = 0.10823E+00 rms(broyden)= 0.10367E+00
rms(prec ) = 0.11413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
2.2932 1.3092 0.8872 0.8872 0.6996 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.71373937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81129345
PAW double counting = 35061.95799720 -34392.63335964
entropy T*S EENTRO = -0.07175155
eigenvalues EBANDS = -2597.52328030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67271148 eV
energy without entropy = -445.60095993 energy(sigma->0) = -445.64879430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2700288E-01 (-0.1767543E-01)
number of electron 325.9999853 magnetization
augmentation part 9.2177719 magnetization
Broyden mixing:
rms(total) = 0.80983E-01 rms(broyden)= 0.80676E-01
rms(prec ) = 0.84592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
2.2696 1.4139 0.7227 0.7227 0.8955 0.7710 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38543.14698751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86289993
PAW double counting = 34964.00163328 -34294.58787037
entropy T*S EENTRO = -0.07535653
eigenvalues EBANDS = -2599.25416189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69971436 eV
energy without entropy = -445.62435784 energy(sigma->0) = -445.67459552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4963285E-02 (-0.4414200E-02)
number of electron 325.9999853 magnetization
augmentation part 9.2311923 magnetization
Broyden mixing:
rms(total) = 0.62238E-01 rms(broyden)= 0.62122E-01
rms(prec ) = 0.67188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.2679 2.2679 0.9425 0.9425 0.7842 0.7842 0.6734 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38543.92736099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90775514
PAW double counting = 34890.71723978 -34221.29019336
entropy T*S EENTRO = -0.07653794
eigenvalues EBANDS = -2598.53570901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70467765 eV
energy without entropy = -445.62813971 energy(sigma->0) = -445.67916500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4333690E-02 (-0.3416560E-02)
number of electron 325.9999854 magnetization
augmentation part 9.2074416 magnetization
Broyden mixing:
rms(total) = 0.67565E-01 rms(broyden)= 0.67235E-01
rms(prec ) = 0.76278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.7546 2.4797 0.9942 0.9543 0.9543 0.7613 0.7613 0.3456 0.5496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38543.98152914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98350100
PAW double counting = 34771.98811277 -34102.53687159
entropy T*S EENTRO = -0.06939918
eigenvalues EBANDS = -2598.59295392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70901134 eV
energy without entropy = -445.63961216 energy(sigma->0) = -445.68587828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1716552E-02 (-0.2692956E-02)
number of electron 325.9999854 magnetization
augmentation part 9.2470913 magnetization
Broyden mixing:
rms(total) = 0.46321E-01 rms(broyden)= 0.45644E-01
rms(prec ) = 0.53981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
2.7263 2.3738 1.1541 0.9278 0.9278 0.9127 0.7136 0.7136 0.3454 0.5507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.35076507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02866028
PAW double counting = 34684.18521813 -34014.69074438
entropy T*S EENTRO = -0.07761373
eigenvalues EBANDS = -2598.30561183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71072789 eV
energy without entropy = -445.63311416 energy(sigma->0) = -445.68485665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4351391E-03 (-0.9890892E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2224670 magnetization
Broyden mixing:
rms(total) = 0.37019E-01 rms(broyden)= 0.36616E-01
rms(prec ) = 0.42189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0994
2.8051 2.3479 1.3699 0.9205 0.9205 0.8014 0.8014 0.7673 0.5919 0.3446
0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.76476520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07423891
PAW double counting = 34705.71966442 -34036.23955093
entropy T*S EENTRO = -0.07171931
eigenvalues EBANDS = -2597.92915966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71116303 eV
energy without entropy = -445.63944372 energy(sigma->0) = -445.68725659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9658881E-03 (-0.4749581E-03)
number of electron 325.9999854 magnetization
augmentation part 9.2345853 magnetization
Broyden mixing:
rms(total) = 0.14029E-01 rms(broyden)= 0.13713E-01
rms(prec ) = 0.17310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
2.8549 2.1336 2.1336 1.0166 0.9030 0.9030 0.8382 0.8382 0.6565 0.6565
0.3449 0.4838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38545.05575647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08985495
PAW double counting = 34705.85050721 -34036.37116141
entropy T*S EENTRO = -0.07585146
eigenvalues EBANDS = -2597.64985047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71212892 eV
energy without entropy = -445.63627746 energy(sigma->0) = -445.68684510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2711451E-02 (-0.1739353E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2245222 magnetization
Broyden mixing:
rms(total) = 0.19556E-01 rms(broyden)= 0.19426E-01
rms(prec ) = 0.22543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
2.7802 2.7802 2.4647 0.9246 0.9246 1.0277 1.0277 0.7602 0.7602 0.8244
0.6215 0.3447 0.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38545.02457011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10863017
PAW double counting = 34711.31537090 -34041.83925280
entropy T*S EENTRO = -0.07333457
eigenvalues EBANDS = -2597.70181269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71484037 eV
energy without entropy = -445.64150580 energy(sigma->0) = -445.69039551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2411406E-02 (-0.2309457E-03)
number of electron 325.9999854 magnetization
augmentation part 9.2384326 magnetization
Broyden mixing:
rms(total) = 0.26126E-01 rms(broyden)= 0.25910E-01
rms(prec ) = 0.30090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
2.9645 2.9645 2.5307 1.0101 1.0101 1.0742 1.0742 0.7490 0.7490 0.8984
0.6571 0.6571 0.3447 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.77006950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09672113
PAW double counting = 34706.31754447 -34036.83840768
entropy T*S EENTRO = -0.07647166
eigenvalues EBANDS = -2597.94669726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71725178 eV
energy without entropy = -445.64078012 energy(sigma->0) = -445.69176122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1289366E-02 (-0.1026508E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2280662 magnetization
Broyden mixing:
rms(total) = 0.97353E-02 rms(broyden)= 0.94398E-02
rms(prec ) = 0.10991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
3.7202 2.3780 2.3408 1.8902 1.0483 1.0483 0.9274 0.9274 0.7689 0.7689
0.7966 0.7966 0.6105 0.3447 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.65119763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10462304
PAW double counting = 34707.50497992 -34038.02902770
entropy T*S EENTRO = -0.07406564
eigenvalues EBANDS = -2598.07398185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71854114 eV
energy without entropy = -445.64447550 energy(sigma->0) = -445.69385259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.8689378E-03 (-0.4059621E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2303714 magnetization
Broyden mixing:
rms(total) = 0.52530E-02 rms(broyden)= 0.52518E-02
rms(prec ) = 0.58851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
4.0367 2.4518 2.2188 2.2188 1.0225 1.0225 1.0734 0.9551 0.9551 0.7532
0.7532 0.7390 0.7390 0.3447 0.6027 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.40646181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09496490
PAW double counting = 34699.30646341 -34029.82754758
entropy T*S EENTRO = -0.07446019
eigenvalues EBANDS = -2598.31249754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71941008 eV
energy without entropy = -445.64494989 energy(sigma->0) = -445.69459002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2804610E-03 (-0.8093681E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2309099 magnetization
Broyden mixing:
rms(total) = 0.58198E-02 rms(broyden)= 0.58187E-02
rms(prec ) = 0.65818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
5.2497 2.4371 2.1950 2.1950 1.3765 1.1052 1.1052 1.0309 0.8484 0.8484
0.7394 0.7394 0.3447 0.6973 0.6973 0.6067 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.36722750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09526062
PAW double counting = 34700.06981693 -34030.59007410
entropy T*S EENTRO = -0.07438787
eigenvalues EBANDS = -2598.35320735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71969054 eV
energy without entropy = -445.64530267 energy(sigma->0) = -445.69489458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3188886E-03 (-0.1303611E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2319132 magnetization
Broyden mixing:
rms(total) = 0.16497E-02 rms(broyden)= 0.15698E-02
rms(prec ) = 0.17936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
6.5260 2.8906 2.3323 2.3323 1.0429 1.0429 1.1869 1.1869 0.9386 0.9386
0.7553 0.7553 0.3447 0.7473 0.7473 0.4346 0.6247 0.5938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.37691994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09902583
PAW double counting = 34705.22445913 -34035.74508517
entropy T*S EENTRO = -0.07483528
eigenvalues EBANDS = -2598.34678271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72000943 eV
energy without entropy = -445.64517415 energy(sigma->0) = -445.69506433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1920207E-03 (-0.3475194E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2322077 magnetization
Broyden mixing:
rms(total) = 0.22056E-02 rms(broyden)= 0.21983E-02
rms(prec ) = 0.24967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
6.8723 2.9647 2.3487 2.1354 1.4725 1.0466 1.0466 1.0299 1.0299 0.9052
0.9052 0.7578 0.7578 0.3447 0.7644 0.7644 0.4347 0.6343 0.5856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.31957464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09700530
PAW double counting = 34707.76732472 -34038.28822416
entropy T*S EENTRO = -0.07491828
eigenvalues EBANDS = -2598.40194312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72020145 eV
energy without entropy = -445.64528317 energy(sigma->0) = -445.69522869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.7098004E-04 (-0.1550974E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2315682 magnetization
Broyden mixing:
rms(total) = 0.73086E-03 rms(broyden)= 0.72363E-03
rms(prec ) = 0.79749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
7.0577 3.1191 2.4127 2.0869 2.0869 0.9609 0.9609 0.9770 0.9770 1.0516
1.0516 0.3447 0.7634 0.7634 0.8296 0.8296 0.4346 0.7312 0.6002 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.30778096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09785468
PAW double counting = 34708.17258218 -34038.69409985
entropy T*S EENTRO = -0.07479691
eigenvalues EBANDS = -2598.41416029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72027243 eV
energy without entropy = -445.64547552 energy(sigma->0) = -445.69534012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6421381E-04 (-0.5373254E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2310808 magnetization
Broyden mixing:
rms(total) = 0.10454E-02 rms(broyden)= 0.10359E-02
rms(prec ) = 0.12092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
7.3586 3.1229 2.6438 2.6438 1.6178 1.6178 1.0055 1.0055 0.9398 0.9398
0.9538 0.9538 0.9301 0.7570 0.7570 0.3447 0.7672 0.7672 0.4346 0.6303
0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.27673717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09739802
PAW double counting = 34708.28397292 -34038.80553812
entropy T*S EENTRO = -0.07469171
eigenvalues EBANDS = -2598.44486931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72033664 eV
energy without entropy = -445.64564493 energy(sigma->0) = -445.69543941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3476397E-04 (-0.3612042E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2313580 magnetization
Broyden mixing:
rms(total) = 0.32367E-03 rms(broyden)= 0.32133E-03
rms(prec ) = 0.36305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
7.4370 3.4213 2.5560 2.5560 1.8172 1.8172 0.9924 0.9924 1.2632 1.0099
1.0099 0.9324 0.9324 0.3447 0.7572 0.7572 0.7935 0.7935 0.8252 0.4346
0.6334 0.5883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.23932589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09617184
PAW double counting = 34707.13263350 -34037.65374264
entropy T*S EENTRO = -0.07474826
eigenvalues EBANDS = -2598.48148869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72037141 eV
energy without entropy = -445.64562315 energy(sigma->0) = -445.69545532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1537422E-04 (-0.1283746E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2314290 magnetization
Broyden mixing:
rms(total) = 0.23058E-03 rms(broyden)= 0.23000E-03
rms(prec ) = 0.25614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
7.6748 3.5316 2.8207 2.5801 1.9563 1.5250 1.5250 1.0081 1.0081 0.9280
0.9280 0.9790 0.9790 0.9998 0.9998 0.7572 0.7572 0.3447 0.7657 0.7657
0.4346 0.6298 0.5877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.22575102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09607415
PAW double counting = 34706.87922990 -34037.40040695
entropy T*S EENTRO = -0.07475603
eigenvalues EBANDS = -2598.49490556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72038678 eV
energy without entropy = -445.64563075 energy(sigma->0) = -445.69546810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.7845225E-05 (-0.4732081E-07)
number of electron 325.9999853 magnetization
augmentation part 9.2314290 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23854.61825452
-Hartree energ DENC = -38544.21710067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09609070
PAW double counting = 34706.65211665 -34037.17334317
entropy T*S EENTRO = -0.07477127
eigenvalues EBANDS = -2598.50351559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72039463 eV
energy without entropy = -445.64562336 energy(sigma->0) = -445.69547087
--------------------------------------------------------------------------------------------------------
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 -89.8847 2 -89.8990 3 -89.8784 4 -89.8696 5 -90.0316
6 -90.0323 7 -89.7503 8 -90.2306 9 -89.7566 10 -90.2224
11 -89.9664 12 -89.8542 13 -89.8891 14 -89.8787 15 -89.9718
16 -90.1046 17 -90.1221 18 -89.8732 19 -90.2163 20 -89.9332
21 -90.2319 22 -89.8833 23 -89.9198 24 -89.8848 25 -89.8681
26 -89.9879 27 -90.0493 28 -89.7432 29 -90.2360 30 -89.7666
31 -90.2247 32 -89.8615 33 -89.8940 34 -89.8631 35 -89.9357
36 -90.0843 37 -90.2096 38 -89.8936 39 -90.2170 40 -89.9166
41 -90.2269 42 -90.1757 43 -76.1321 44 -76.7731 45 -77.0084
46 -77.0057 47 -76.7397 48 -76.3310 49 -77.0081 50 -77.0153
51 -76.4169 52 -76.7684 53 -76.9994 54 -77.0053 55 -76.7927
56 -76.5908 57 -77.0085 58 -77.0024 59 -39.9815 60 -40.3118
61 -40.3409 62 -39.8825 63 -39.8589 64 -40.3391 65 -40.3177
66 -40.0801 67 -39.9277 68 -40.3221 69 -40.3388 70 -39.9378
71 -40.3411 72 -40.3089 73 -37.5056 74 -68.2773 75 -80.4030
76 -79.5720 77 -80.3435 78 -79.9494 79 -77.7918 80 -79.4543
E-fermi : -0.9139 XC(G=0): -5.5309 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.3061 2.00000
3 -24.2782 2.00000
4 -23.6046 2.00000
5 -23.0959 2.00000
6 -22.0347 2.00000
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34 -10.3324 2.00000
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133 -3.4413 2.00000
134 -3.3609 2.00000
135 -3.2215 2.00000
136 -3.1941 2.00000
137 -3.1417 2.00000
138 -2.6529 2.00000
139 -2.6400 2.00000
140 -2.5775 2.00000
141 -2.4706 2.00000
142 -2.3869 2.00000
143 -2.3683 2.00000
144 -2.3390 2.00000
145 -2.3258 2.00000
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148 -2.2494 2.00000
149 -2.2251 2.00000
150 -2.1381 2.00000
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152 -2.0225 2.00000
153 -1.9972 2.00000
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155 -1.9828 2.00000
156 -1.8964 2.00000
157 -1.8175 2.00000
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159 -1.6418 2.00000
160 -1.4785 2.00049
161 -1.0952 2.02504
162 -0.9672 1.43411
163 -0.9127 0.99040
164 -0.6347 -0.06385
165 0.2732 -0.00000
166 0.6008 -0.00000
167 0.6083 -0.00000
168 0.6683 -0.00000
169 0.6710 -0.00000
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174 0.9459 -0.00000
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176 1.1505 -0.00000
177 1.1836 -0.00000
178 1.3310 -0.00000
179 1.5548 -0.00000
180 1.5741 -0.00000
181 1.6725 -0.00000
182 1.6876 -0.00000
183 2.0305 -0.00000
184 2.0402 -0.00000
185 2.0987 -0.00000
186 2.1850 -0.00000
187 2.2433 -0.00000
188 2.2619 -0.00000
189 2.3652 -0.00000
190 2.3985 -0.00000
191 2.4336 -0.00000
192 2.4452 -0.00000
193 2.5041 -0.00000
194 2.5404 -0.00000
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196 2.7632 -0.00000
197 2.7718 -0.00000
198 2.8187 -0.00000
199 2.9567 -0.00000
200 3.0598 -0.00000
201 3.1374 -0.00000
202 3.1516 -0.00000
203 3.1554 -0.00000
204 3.1729 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.3036 2.00000
3 -24.2798 2.00000
4 -23.6049 2.00000
5 -23.0945 2.00000
6 -22.0337 2.00000
7 -21.5899 2.00000
8 -21.5860 2.00000
9 -21.5560 2.00000
10 -21.5529 2.00000
11 -21.4315 2.00000
12 -21.4072 2.00000
13 -20.8976 2.00000
14 -20.8946 2.00000
15 -20.8588 2.00000
16 -20.8546 2.00000
17 -20.6846 2.00000
18 -20.6320 2.00000
19 -20.6066 2.00000
20 -20.5794 2.00000
21 -20.4715 2.00000
22 -20.1330 2.00000
23 -15.0730 2.00000
24 -11.8696 2.00000
25 -11.8561 2.00000
26 -11.2299 2.00000
27 -11.2167 2.00000
28 -10.9874 2.00000
29 -10.9773 2.00000
30 -10.8609 2.00000
31 -10.8463 2.00000
32 -10.7086 2.00000
33 -10.6743 2.00000
34 -10.5521 2.00000
35 -10.5282 2.00000
36 -10.3393 2.00000
37 -10.3307 2.00000
38 -10.3061 2.00000
39 -10.2930 2.00000
40 -9.7416 2.00000
41 -9.7159 2.00000
42 -9.6275 2.00000
43 -9.5923 2.00000
44 -9.5760 2.00000
45 -9.4318 2.00000
46 -9.4254 2.00000
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48 -9.3273 2.00000
49 -9.2947 2.00000
50 -8.7097 2.00000
51 -8.6842 2.00000
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55 -8.3996 2.00000
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60 -7.5752 2.00000
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100 -4.9217 2.00000
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128 -3.7456 2.00000
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139 -3.1152 2.00000
140 -3.0802 2.00000
141 -3.0636 2.00000
142 -3.0345 2.00000
143 -2.9281 2.00000
144 -2.9137 2.00000
145 -2.6147 2.00000
146 -2.5550 2.00000
147 -2.3699 2.00000
148 -2.3652 2.00000
149 -2.2538 2.00000
150 -2.2419 2.00000
151 -2.1867 2.00000
152 -2.1784 2.00000
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162 -1.6959 2.00000
163 -1.6765 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2775 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.198 26.789 0.002 0.001 0.000 0.003 0.002 0.000
26.789 37.387 0.002 0.002 0.000 0.004 0.003 0.000
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total augmentation occupancy 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 30018.83415-35764.20513 29599.92341 95.38583 59.09926 61.71229
Hartree 34414.48719-29392.36581 33522.05895 31.84349 59.37230 50.85262
E(xc) -1328.32533 -1329.82180 -1327.63148 0.31223 -0.12585 -0.10361
Local -68691.60198 60889.28456-67343.16840 -125.11536 -124.08958 -117.79531
n-local 891.09375 906.32168 908.14688 -0.92834 0.65091 3.26093
augment -22.57568 -20.32878 -24.09654 -0.36471 0.06169 0.79236
Kinetic 4567.13730 4547.03355 4503.84319 -2.39089 4.68430 0.25108
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3939468 -19.5250610 -16.3673386 -1.2577564 -0.3469772 -1.0296495
in kB -4.8706350 -14.8733557 -12.4679379 -0.9581050 -0.2643124 -0.7843429
external PRESSURE = -10.7373095 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.901E+00 0.463E+01 0.515E-06 0.135E-03 0.516E-05
-.291E+02 -.122E+03 0.252E+02 0.339E+02 0.129E+03 -.258E+02 -.486E+01 -.629E+01 0.515E+00 0.472E-04 -.883E-04 -.493E-05
0.371E+02 -.825E+02 0.309E+02 -.422E+02 0.834E+02 -.352E+02 0.513E+01 -.895E+00 0.442E+01 -.849E-04 -.158E-03 -.522E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.839E+00 -.468E+01 -.895E-05 0.130E-03 -.317E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 -.495E-05 0.122E-04 0.976E-06
0.340E+02 -.852E+02 -.329E+02 -.389E+02 0.862E+02 0.374E+02 0.496E+01 -.103E+01 -.446E+01 -.153E-04 -.167E-03 0.707E-05
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.856E+00 -.470E+01 0.118E-04 0.117E-04 0.311E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.851E+00 0.465E+01 -.875E-06 0.135E-03 0.159E-05
0.131E+01 -.575E+02 -.351E+00 -.119E+01 0.511E+02 0.385E-01 -.193E+00 0.665E+01 0.460E+00 -.987E-05 0.154E-03 -.955E-05
0.462E+02 -.574E+03 -.873E+02 -.524E+02 0.586E+03 0.883E+02 0.619E+01 -.126E+02 -.972E+00 -.348E-04 0.525E-04 -.233E-03
-.214E+03 -.809E+03 -.593E+02 0.258E+03 0.824E+03 0.507E+02 -.443E+02 -.150E+02 0.850E+01 0.779E-03 -.487E-03 -.570E-04
0.118E+03 -.829E+03 0.351E+03 -.133E+03 0.842E+03 -.391E+03 0.150E+02 -.132E+02 0.401E+02 -.190E-03 -.768E-03 0.135E-03
0.411E+02 -.802E+03 -.328E+03 -.519E+02 0.817E+03 0.372E+03 0.108E+02 -.156E+02 -.438E+02 0.200E-03 -.709E-03 0.409E-03
0.201E+03 -.743E+03 -.279E+02 -.229E+03 0.752E+03 0.379E+02 0.274E+02 -.865E+01 -.993E+01 -.958E-03 -.681E-03 -.197E-03
0.161E+02 -.831E+03 -.306E+02 -.176E+02 0.877E+03 0.339E+02 0.147E+01 -.460E+02 -.329E+01 -.525E-04 0.491E-03 -.279E-04
-.246E+03 -.759E+03 0.244E+03 0.277E+03 0.768E+03 -.255E+03 -.311E+02 -.878E+01 0.111E+02 0.722E-03 -.645E-03 -.947E-03
-----------------------------------------------------------------------------------------------
-.720E+02 0.642E+02 0.385E+02 0.568E-13 0.227E-12 0.284E-13 0.721E+02 -.642E+02 -.384E+02 0.228E-03 -.116E-01 -.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50844 7.79434 0.67933 0.003170 -0.007255 0.001070
6.51289 9.75620 4.81587 0.005780 -0.005419 0.006762
0.76038 7.78756 2.08746 0.004183 0.001462 0.006624
0.76032 9.71285 3.44276 0.017187 -0.006947 0.003606
6.57842 13.73110 4.75242 0.048991 0.059596 0.032403
0.80121 13.62513 3.32099 -0.019976 0.018228 -0.039668
6.50095 11.62038 0.71828 0.038447 -0.011867 -0.003247
6.48009 5.82019 4.79199 -0.001073 0.001658 0.004697
0.76392 11.61655 2.08947 0.014052 0.027611 0.049166
0.73101 5.80138 3.39997 0.001637 0.001706 -0.003104
2.66898 16.77018 5.61339 0.372657 -0.238610 -0.081679
6.51198 7.80191 6.12287 0.001282 -0.000623 -0.002425
6.51021 9.73513 10.17650 0.006653 -0.004787 -0.008478
0.76271 7.83102 7.52543 0.007380 0.013713 -0.001383
0.76831 9.81896 8.81135 0.011050 0.022492 -0.028832
6.52569 13.60551 10.30267 -0.036386 0.025665 0.016064
0.78141 13.73576 8.91073 0.028448 0.360223 -0.083799
6.52050 11.75723 6.07503 0.003537 -0.006426 0.035264
6.48017 5.80178 10.21503 0.000026 0.001511 0.002354
0.77068 11.80986 7.49082 0.002967 0.002979 -0.021824
0.73384 5.83011 8.83161 0.002841 0.003943 -0.001563
2.67668 7.79490 0.68039 -0.001324 -0.000559 -0.004298
2.67991 9.75816 4.80783 -0.007755 0.060516 0.057072
4.59303 7.79880 2.08691 -0.003007 -0.005830 0.003302
4.60050 9.72101 3.44891 -0.013781 0.004592 -0.000400
2.71745 13.72754 4.71194 0.012099 0.038591 0.008844
4.64981 13.68483 3.36303 0.088339 0.000628 -0.082789
2.70416 11.61965 0.73958 -0.010248 -0.024982 -0.004067
2.64645 5.81390 4.78980 0.002790 0.017782 0.008804
4.61427 11.65525 2.13935 0.016900 -0.006124 -0.017299
4.56388 5.81234 3.40164 0.000595 -0.005452 -0.000887
2.67415 7.79898 6.11971 0.002573 0.035398 -0.020335
2.68726 9.74069 10.18388 -0.003629 -0.016294 -0.004774
4.59214 7.81363 7.51635 -0.002032 -0.001411 0.001013
4.59793 9.79010 8.80378 -0.009133 -0.002302 0.000321
2.69689 13.59861 10.32368 0.033844 -0.001163 0.017958
4.59893 13.69703 8.89621 0.003491 -0.093834 0.047879
2.68990 11.77018 6.07842 -0.005536 -0.019656 -0.001594
2.64979 5.80174 10.21646 0.001767 0.000953 0.001978
4.60605 11.76938 7.49259 -0.019662 0.034201 -0.003705
4.56435 5.82033 8.82895 0.000750 -0.001497 -0.003318
4.54445 16.74990 8.08502 -0.101508 0.149380 0.014656
2.74524 15.08426 5.59260 -0.087210 -0.091788 0.172443
0.86311 14.92829 2.26652 -0.002903 -0.011586 -0.003458
2.56418 4.51051 5.85787 0.006467 0.010561 0.004773
0.64596 4.49132 2.34030 0.004380 -0.002701 -0.004793
2.78884 14.92121 0.50528 -0.009500 -0.021394 0.009775
0.89262 15.29395 8.44656 0.040579 -0.337700 0.168521
2.56343 4.49719 0.44507 0.004327 -0.001528 0.004545
0.64872 4.54889 7.73788 0.005260 -0.000443 -0.005407
6.65135 14.98901 5.81063 0.040076 -0.117374 -0.001652
4.71486 14.97332 2.29239 0.010155 -0.041730 -0.025166
6.39387 4.51886 5.86198 0.005381 -0.002575 0.003756
4.48088 4.50396 2.33988 0.002696 -0.004593 -0.007287
6.60116 14.93804 0.47580 -0.018330 -0.001203 0.034083
4.57747 15.10030 8.07193 -0.043255 0.020169 -0.026737
6.39551 4.49725 0.44336 0.003502 -0.003841 0.004611
4.47890 4.53293 7.74236 0.006863 -0.002290 -0.004814
0.09596 15.04445 1.62103 -0.009996 -0.011125 -0.001485
7.15384 4.43703 6.51493 -0.003140 -0.002061 -0.004765
1.40465 4.40165 1.68856 -0.002092 -0.001322 0.002164
2.01890 15.04275 1.15239 0.003943 0.021528 0.006282
0.70285 15.83117 7.64456 0.105645 0.003767 -0.132420
7.15401 4.40571 1.09526 -0.001373 -0.002076 -0.003449
1.41162 4.45306 7.09010 -0.003054 0.000262 0.002578
7.26723 15.75130 5.72073 -0.035217 0.086783 -0.087884
3.94268 15.06763 1.64591 0.006392 0.023984 0.025244
3.32333 4.42425 6.51076 -0.001537 0.003514 -0.005480
5.23914 4.41265 1.68782 -0.001234 -0.001401 0.001456
5.84497 15.05334 1.13973 -0.009242 0.015550 -0.001925
3.32221 4.40882 1.09695 -0.001838 -0.001994 -0.002500
5.24023 4.44432 7.09166 -0.002048 -0.003694 0.003043
3.36724 19.02984 7.08408 -0.077952 0.225630 0.145769
3.37565 17.42321 7.06097 -0.056620 0.081041 0.066205
6.04694 17.20536 7.80038 -0.081108 0.055766 -0.073844
2.10331 17.21373 4.16558 -0.149543 0.234811 -0.084228
4.20358 17.21195 9.57190 0.031624 -0.073365 0.212776
1.07907 16.83523 6.26079 -0.132114 -0.133751 0.039738
3.33815 20.01092 7.15061 0.023194 -0.026631 -0.049134
4.27836 17.10876 5.09125 -0.069564 -0.306992 -0.281702
-----------------------------------------------------------------------------------
total drift: 0.041345 -0.022697 0.105218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7203946260 eV
energy without entropy= -445.6456233584 energy(sigma->0) = -445.69547087
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.168 1.791
6 0.712 0.919 0.152 1.784
7 0.727 0.941 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.594 0.896 0.469 1.959
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.725 0.922 0.057 1.704
15 0.723 0.917 0.060 1.700
16 0.716 0.913 0.153 1.782
17 0.707 0.906 0.176 1.789
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.925 0.185 1.813
27 0.714 0.914 0.152 1.780
28 0.727 0.941 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.059 1.720
31 0.706 0.915 0.149 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.914 0.154 1.784
37 0.706 0.910 0.175 1.791
38 0.727 0.914 0.054 1.695
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.955 0.486 2.071
43 1.238 2.966 0.005 4.209
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.239 2.955 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.944 0.009 4.197
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.972 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 1.017 2.057 0.007 3.081
75 1.474 3.749 0.006 5.229
76 1.473 3.753 0.005 5.232
77 1.474 3.750 0.006 5.230
78 1.470 3.747 0.003 5.221
79 1.471 3.742 0.006 5.219
80 1.481 3.704 0.004 5.189
--------------------------------------------------
tot 61.80 110.36 5.04 177.21
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 788.283
User time (sec): 786.415
System time (sec): 1.868
Elapsed time (sec): 788.384
Maximum memory used (kb): 1581360.
Average memory used (kb): N/A
Minor page faults: 180433
Major page faults: 0
Voluntary context switches: 8775