./iterations/neb0_image07_iter48_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 18:57:46
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 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.105 0.538 0.308- 44 1.68 26 2.36 5 2.36 9 2.36
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 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 28 2.36 6 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 0.341 0.661 0.517- 76 1.61 43 1.66 78 1.67 74 1.76 80 1.87
12 0.849 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 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 17 2.36 37 2.36 7 2.36
17 0.102 0.543 0.825- 48 1.65 36 2.35 16 2.36 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.37 38 2.38 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 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 0.349 0.386 0.444- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.541 0.432- 43 1.65 27 2.34 6 2.36 38 2.39
27 0.607 0.539 0.309- 52 1.68 26 2.34 5 2.36 30 2.36
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.460 0.195- 25 2.34 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.562- 40 2.38 20 2.38 23 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 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.660 0.745- 77 1.59 75 1.60 56 1.63 74 1.73
43 0.367 0.596 0.515- 26 1.65 11 1.66
44 0.112 0.590 0.210- 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 1.68
48 0.136 0.603 0.773- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.534- 66 0.98 5 1.66
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 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.065 0.622 0.714- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.622 0.521- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.753 0.657- 79 0.98
74 0.449 0.688 0.646- 42 1.73 11 1.76
75 0.792 0.679 0.718- 42 1.60
76 0.295 0.679 0.379- 11 1.61
77 0.548 0.680 0.879- 42 1.59
78 0.137 0.667 0.570- 11 1.67
79 0.433 0.791 0.662- 73 0.98
80 0.564 0.689 0.491- 11 1.87
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)
0.849082000 0.307556710 0.062999610
0.849774110 0.385197150 0.444586720
0.099077160 0.307353700 0.192699790
0.099223640 0.383479390 0.317681130
0.857204240 0.541353640 0.437130290
0.104509610 0.538185200 0.307973500
0.849921220 0.458773480 0.065895540
0.845374360 0.229666610 0.442089560
0.100266130 0.458838000 0.193481620
0.095227230 0.228921550 0.313914880
0.341053430 0.661047150 0.517450100
0.849438720 0.307939190 0.564971960
0.849641960 0.384136370 0.939092810
0.099400550 0.308941390 0.694043790
0.100159330 0.387453590 0.812678760
0.850068250 0.537346730 0.949177390
0.101842180 0.542594950 0.825157830
0.851017310 0.463996570 0.562114720
0.845387670 0.228929170 0.942562380
0.100186080 0.466528390 0.692300350
0.095578650 0.229972370 0.815028670
0.349053610 0.307587980 0.062986210
0.349224100 0.385946030 0.444483090
0.599045090 0.307656070 0.192627350
0.599809210 0.383722350 0.318181530
0.356596010 0.541348940 0.432410670
0.607497580 0.539214710 0.309124790
0.351754050 0.458558320 0.067797110
0.345292340 0.229559620 0.441877150
0.602065320 0.459569830 0.195296980
0.595392130 0.229242730 0.314005170
0.348929230 0.308147140 0.564539920
0.350154300 0.384311960 0.939731050
0.599002140 0.308300050 0.693525330
0.599598930 0.386298100 0.812504100
0.349653720 0.536607580 0.951736370
0.598221130 0.539560070 0.824471470
0.350192610 0.465287090 0.562125540
0.345573490 0.228908070 0.942681470
0.600399320 0.464583190 0.691522790
0.595397100 0.229607500 0.814786230
0.598149730 0.659583320 0.744963480
0.367413910 0.595863910 0.515445410
0.111692660 0.589611820 0.210307280
0.334530450 0.178136300 0.540688940
0.084191020 0.177187610 0.216018640
0.364391450 0.588830890 0.046711050
0.136085750 0.602809100 0.773182300
0.334326530 0.177346310 0.041007490
0.084500950 0.179290580 0.714203320
0.862452850 0.592184800 0.533615940
0.614720240 0.590953970 0.212311320
0.834260880 0.178300890 0.541005450
0.584528920 0.177583770 0.215912020
0.861284390 0.589749810 0.044227350
0.597859210 0.595255570 0.745306610
0.834443940 0.177365120 0.040866920
0.584413020 0.178727320 0.714541800
0.011889010 0.593433720 0.150043330
0.933422370 0.175130890 0.601278650
0.183128630 0.173728970 0.155796310
0.263674700 0.593871640 0.105626400
0.065007850 0.621998810 0.713644130
0.933361180 0.173854870 0.101093380
0.183962460 0.175655650 0.654309820
0.942443190 0.621903440 0.521298610
0.513808540 0.594244170 0.152583120
0.433622330 0.174727040 0.600917160
0.683467460 0.174085250 0.155705210
0.762056750 0.594264470 0.104783170
0.433279510 0.173937300 0.101229830
0.683704980 0.175343840 0.654416250
0.435563420 0.752663540 0.657142720
0.448534640 0.688013540 0.646008530
0.792364680 0.679013630 0.717736120
0.295279080 0.679302610 0.378812450
0.547871140 0.680260490 0.879096440
0.137445960 0.667460620 0.569703870
0.432949560 0.791121350 0.662129260
0.563674150 0.689408770 0.491135510
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)
0.84908200 0.30755671 0.06299961
0.84977411 0.38519715 0.44458672
0.09907716 0.30735370 0.19269979
0.09922364 0.38347939 0.31768113
0.85720424 0.54135364 0.43713029
0.10450961 0.53818520 0.30797350
0.84992122 0.45877348 0.06589554
0.84537436 0.22966661 0.44208956
0.10026613 0.45883800 0.19348162
0.09522723 0.22892155 0.31391488
0.34105343 0.66104715 0.51745010
0.84943872 0.30793919 0.56497196
0.84964196 0.38413637 0.93909281
0.09940055 0.30894139 0.69404379
0.10015933 0.38745359 0.81267876
0.85006825 0.53734673 0.94917739
0.10184218 0.54259495 0.82515783
0.85101731 0.46399657 0.56211472
0.84538767 0.22892917 0.94256238
0.10018608 0.46652839 0.69230035
0.09557865 0.22997237 0.81502867
0.34905361 0.30758798 0.06298621
0.34922410 0.38594603 0.44448309
0.59904509 0.30765607 0.19262735
0.59980921 0.38372235 0.31818153
0.35659601 0.54134894 0.43241067
0.60749758 0.53921471 0.30912479
0.35175405 0.45855832 0.06779711
0.34529234 0.22955962 0.44187715
0.60206532 0.45956983 0.19529698
0.59539213 0.22924273 0.31400517
0.34892923 0.30814714 0.56453992
0.35015430 0.38431196 0.93973105
0.59900214 0.30830005 0.69352533
0.59959893 0.38629810 0.81250410
0.34965372 0.53660758 0.95173637
0.59822113 0.53956007 0.82447147
0.35019261 0.46528709 0.56212554
0.34557349 0.22890807 0.94268147
0.60039932 0.46458319 0.69152279
0.59539710 0.22960750 0.81478623
0.59814973 0.65958332 0.74496348
0.36741391 0.59586391 0.51544541
0.11169266 0.58961182 0.21030728
0.33453045 0.17813630 0.54068894
0.08419102 0.17718761 0.21601864
0.36439145 0.58883089 0.04671105
0.13608575 0.60280910 0.77318230
0.33432653 0.17734631 0.04100749
0.08450095 0.17929058 0.71420332
0.86245285 0.59218480 0.53361594
0.61472024 0.59095397 0.21231132
0.83426088 0.17830089 0.54100545
0.58452892 0.17758377 0.21591202
0.86128439 0.58974981 0.04422735
0.59785921 0.59525557 0.74530661
0.83444394 0.17736512 0.04086692
0.58441302 0.17872732 0.71454180
0.01188901 0.59343372 0.15004333
0.93342237 0.17513089 0.60127865
0.18312863 0.17372897 0.15579631
0.26367470 0.59387164 0.10562640
0.06500785 0.62199881 0.71364413
0.93336118 0.17385487 0.10109338
0.18396246 0.17565565 0.65430982
0.94244319 0.62190344 0.52129861
0.51380854 0.59424417 0.15258312
0.43362233 0.17472704 0.60091716
0.68346746 0.17408525 0.15570521
0.76205675 0.59426447 0.10478317
0.43327951 0.17393730 0.10122983
0.68370498 0.17534384 0.65441625
0.43556342 0.75266354 0.65714272
0.44853464 0.68801354 0.64600853
0.79236468 0.67901363 0.71773612
0.29527908 0.67930261 0.37881245
0.54787114 0.68026049 0.87909644
0.13744596 0.66746062 0.56970387
0.43294956 0.79112135 0.66212926
0.56367415 0.68940877 0.49113551
position of ions in cartesian coordinates (Angst):
6.50660027 7.78924275 0.68274315
6.51190398 9.75558006 4.81810188
0.75923818 7.78410128 2.08833773
0.76036068 9.71207573 3.44279300
6.56884181 13.71043056 4.73729461
0.80086759 13.63018601 3.33758889
6.51303130 11.61898891 0.71412710
6.47818826 5.81658250 4.79103951
0.76834938 11.62062296 2.09681062
0.72973579 5.79771296 3.40197717
2.61352654 16.74181233 5.60774127
6.50933386 7.79892951 6.12274802
6.51089130 9.72871453 10.17719295
0.76171635 7.82431143 7.52153300
0.76753096 9.81272711 8.80721102
6.51415801 13.60895075 10.28648216
0.78042681 13.74186822 8.94244994
6.52143075 11.75126993 6.09178337
6.47829025 5.79790595 10.21479358
0.76773595 11.81539131 7.50263889
0.73242875 5.82432624 8.83267760
2.67483272 7.79003470 0.68259793
2.67613920 9.77454634 4.81697881
4.59054243 7.79175916 2.08755268
4.59639796 9.71822898 3.44821597
2.73263088 13.71031152 4.68614686
4.65531471 13.65625959 3.35006572
2.69552646 11.61353972 0.73473491
2.64600973 5.81387285 4.78873756
4.61368675 11.63915743 2.11648415
4.56254943 5.80584723 3.40295567
2.67387958 7.80419610 6.11806589
2.68326742 9.73316156 10.18410972
4.59021330 7.80806873 7.51591432
4.59478656 9.78346294 8.80531818
2.67943142 13.59023089 10.31421449
4.58422834 13.66500624 8.93501168
2.68356099 11.78395390 6.09190063
2.64816421 5.79737156 10.21608419
4.60092003 11.76612679 7.49421227
4.56258752 5.81508547 8.83005022
4.58368120 16.70473908 8.07336292
2.81552953 15.09096856 5.58601592
0.85591202 14.93262688 2.27915467
2.56354029 4.51151556 5.85958662
0.64516421 4.48748885 2.34105017
2.79236812 14.91284889 0.50621979
1.04283871 15.26686383 8.37917761
2.56197763 4.49150812 0.44440883
0.64753923 4.54074909 7.74000707
6.60906243 14.99779068 5.78293468
4.71066267 14.96661844 2.30087298
6.39302455 4.51568400 5.86301672
4.47930357 4.49752208 2.33989470
6.60010841 14.93612164 0.47930329
4.58145491 15.07556162 8.07708151
6.39442736 4.49198450 0.44288544
4.47841541 4.52648385 7.74367527
0.09110667 15.02942108 1.62605858
7.15290896 4.43539995 6.51621306
1.40333300 4.39989464 1.68840512
2.02056559 15.04051193 1.14470076
0.49816166 15.75286626 7.73394698
7.15244006 4.40308321 1.09557524
1.40972273 4.44869012 7.09092564
7.22203641 15.75045090 5.64944857
3.93736622 15.04994670 1.65358294
3.32289128 4.42517196 6.51229550
5.23747949 4.40891786 1.68741784
5.83971708 15.05046082 1.13556246
3.32026421 4.40517085 1.09705399
5.23929963 4.44079316 7.09207905
3.33776604 19.06210735 7.12162651
3.43716580 17.42476852 7.00096240
6.07196978 17.19683500 7.77829294
2.26275312 17.20415376 4.10528901
4.19839133 17.22841322 9.52699669
1.05326214 16.90424115 6.17402896
3.31773577 20.03609753 7.17566694
4.31949138 17.46010439 5.32256322
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2360
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101246E+04 (-0.1160222E+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 = 23572.52011404
-Hartree energ DENC = -37750.26760514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07724675
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01541979
eigenvalues EBANDS = -531.18663069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.24589764 eV
energy without entropy = 2101.23047785 energy(sigma->0) = 2101.24075771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239017E+04 (-0.2146346E+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 = 23572.52011404
-Hartree energ DENC = -37750.26760514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07724675
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01545744
eigenvalues EBANDS = -2770.20334430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.77077831 eV
energy without entropy = -137.78623575 energy(sigma->0) = -137.77593079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3264855E+03 (-0.3215275E+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 = 23572.52011404
-Hartree energ DENC = -37750.26760514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07724675
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03082034
eigenvalues EBANDS = -3096.64257351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.25628531 eV
energy without entropy = -464.22546497 energy(sigma->0) = -464.24601186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1279151E+02 (-0.1274226E+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 = 23572.52011404
-Hartree energ DENC = -37750.26760514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07724675
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03068795
eigenvalues EBANDS = -3109.43421421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.04779361 eV
energy without entropy = -477.01710566 energy(sigma->0) = -477.03756430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4943048E+00 (-0.4940524E+00)
number of electron 325.9999867 magnetization
augmentation part 12.2285610 magnetization
Broyden mixing:
rms(total) = 0.42799E+01 rms(broyden)= 0.42765E+01
rms(prec ) = 0.44758E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -37750.26760514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07724675
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03072973
eigenvalues EBANDS = -3109.92847718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.54209837 eV
energy without entropy = -477.51136864 energy(sigma->0) = -477.53185513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2882228E+02 (-0.1483918E+02)
number of electron 325.9999853 magnetization
augmentation part 9.3552185 magnetization
Broyden mixing:
rms(total) = 0.27122E+01 rms(broyden)= 0.27098E+01
rms(prec ) = 0.27689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38158.66333971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53785088
PAW double counting = 19878.00587745 -19209.11054991
entropy T*S EENTRO = 0.02513365
eigenvalues EBANDS = -2692.91677865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.71981805 eV
energy without entropy = -448.74495170 energy(sigma->0) = -448.72819593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2863119E+01 (-0.2638191E+01)
number of electron 325.9999860 magnetization
augmentation part 8.8330977 magnetization
Broyden mixing:
rms(total) = 0.12756E+01 rms(broyden)= 0.12753E+01
rms(prec ) = 0.13067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0982
1.0982 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38200.16404461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25254828
PAW double counting = 26724.03314096 -26054.98071787
entropy T*S EENTRO = -0.02077340
eigenvalues EBANDS = -2652.37884052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85669890 eV
energy without entropy = -445.83592550 energy(sigma->0) = -445.84977443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4608564E+00 (-0.1156702E+01)
number of electron 325.9999890 magnetization
augmentation part 9.4718727 magnetization
Broyden mixing:
rms(total) = 0.99149E+00 rms(broyden)= 0.98737E+00
rms(prec ) = 0.11047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0352
1.5697 0.7679 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38205.01271768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.71989832
PAW double counting = 30625.10179282 -29955.24683793
entropy T*S EENTRO = -0.02340709
eigenvalues EBANDS = -2650.25827200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.31755531 eV
energy without entropy = -446.29414823 energy(sigma->0) = -446.30975295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1034212E+00 (-0.5970109E+00)
number of electron 325.9999854 magnetization
augmentation part 9.0971592 magnetization
Broyden mixing:
rms(total) = 0.64239E+00 rms(broyden)= 0.63656E+00
rms(prec ) = 0.69571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.1477 0.8850 0.8850 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38233.58240431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65523584
PAW double counting = 32485.70646438 -31816.32130580
entropy T*S EENTRO = 0.00347646
eigenvalues EBANDS = -2624.28443134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.42097652 eV
energy without entropy = -446.42445298 energy(sigma->0) = -446.42213534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3754207E+00 (-0.1462403E+00)
number of electron 325.9999851 magnetization
augmentation part 9.0113153 magnetization
Broyden mixing:
rms(total) = 0.54224E+00 rms(broyden)= 0.54174E+00
rms(prec ) = 0.60096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
2.2654 0.9811 0.9811 0.5307 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38261.23399916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09612205
PAW double counting = 34454.33236416 -33785.11652741
entropy T*S EENTRO = 0.00331896
eigenvalues EBANDS = -2598.52882268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04555583 eV
energy without entropy = -446.04887479 energy(sigma->0) = -446.04666215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4317423E+00 (-0.3715924E-01)
number of electron 325.9999855 magnetization
augmentation part 9.0521531 magnetization
Broyden mixing:
rms(total) = 0.42169E+00 rms(broyden)= 0.42161E+00
rms(prec ) = 0.48035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0703
2.3604 1.1378 1.1378 0.6712 0.6712 0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38262.68874654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25027603
PAW double counting = 34583.02167430 -33913.56287425
entropy T*S EENTRO = 0.01856768
eigenvalues EBANDS = -2597.05469903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61381356 eV
energy without entropy = -445.63238125 energy(sigma->0) = -445.62000279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.2832559E+00 (-0.1934049E+00)
number of electron 325.9999870 magnetization
augmentation part 9.2444336 magnetization
Broyden mixing:
rms(total) = 0.16537E+00 rms(broyden)= 0.15992E+00
rms(prec ) = 0.17935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
2.5284 1.1408 1.0503 1.0503 0.6484 0.6484 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38264.77865089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28292788
PAW double counting = 34505.85756451 -33836.20860980
entropy T*S EENTRO = -0.05964497
eigenvalues EBANDS = -2594.82613265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33055767 eV
energy without entropy = -445.27091269 energy(sigma->0) = -445.31067601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2282577E-01 (-0.1430376E-01)
number of electron 325.9999862 magnetization
augmentation part 9.1729942 magnetization
Broyden mixing:
rms(total) = 0.98028E-01 rms(broyden)= 0.97014E-01
rms(prec ) = 0.11096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
2.5367 1.2224 1.0135 1.0135 0.6506 0.6506 0.4510 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38268.12373774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63943726
PAW double counting = 34668.55643096 -33998.95146898
entropy T*S EENTRO = -0.01824536
eigenvalues EBANDS = -2591.85778783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35338344 eV
energy without entropy = -445.33513808 energy(sigma->0) = -445.34730165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.7088438E-02 (-0.1785871E-02)
number of electron 325.9999863 magnetization
augmentation part 9.1718467 magnetization
Broyden mixing:
rms(total) = 0.68007E-01 rms(broyden)= 0.68003E-01
rms(prec ) = 0.77146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.5107 1.7487 0.9828 0.9828 0.6832 0.6832 0.6493 0.6493 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38268.50774186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65257399
PAW double counting = 34669.49813598 -33999.88801150
entropy T*S EENTRO = -0.02107934
eigenvalues EBANDS = -2591.48216051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34629500 eV
energy without entropy = -445.32521566 energy(sigma->0) = -445.33926856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7318738E-03 (-0.5444453E-03)
number of electron 325.9999864 magnetization
augmentation part 9.1868301 magnetization
Broyden mixing:
rms(total) = 0.27501E-01 rms(broyden)= 0.27154E-01
rms(prec ) = 0.30488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
2.6828 2.3034 1.0263 1.0263 0.9123 0.9123 0.6318 0.6318 0.6457 0.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38269.03310123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67132902
PAW double counting = 34593.35396030 -33923.71151144
entropy T*S EENTRO = -0.03080079
eigenvalues EBANDS = -2590.99742724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34556313 eV
energy without entropy = -445.31476234 energy(sigma->0) = -445.33529620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3497038E-02 (-0.3243055E-03)
number of electron 325.9999864 magnetization
augmentation part 9.1843955 magnetization
Broyden mixing:
rms(total) = 0.17985E-01 rms(broyden)= 0.17975E-01
rms(prec ) = 0.21343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
2.7022 2.3481 1.0771 1.0771 0.9359 0.9359 0.6349 0.6349 0.4167 0.6138
0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38270.18918453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75047080
PAW double counting = 34584.58890688 -33914.94220475
entropy T*S EENTRO = -0.03013848
eigenvalues EBANDS = -2589.92889834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34906017 eV
energy without entropy = -445.31892169 energy(sigma->0) = -445.33901401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1735496E-02 (-0.1172079E-03)
number of electron 325.9999864 magnetization
augmentation part 9.1833440 magnetization
Broyden mixing:
rms(total) = 0.21405E-01 rms(broyden)= 0.21401E-01
rms(prec ) = 0.25188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.9225 2.4407 1.1068 1.1068 1.1113 1.1113 0.7837 0.7837 0.6320 0.6320
0.6935 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38270.67630739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77517799
PAW double counting = 34589.31136223 -33919.67039882
entropy T*S EENTRO = -0.02901636
eigenvalues EBANDS = -2589.46360156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35079566 eV
energy without entropy = -445.32177930 energy(sigma->0) = -445.34112354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.2150711E-02 (-0.1011934E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1995532 magnetization
Broyden mixing:
rms(total) = 0.28536E-01 rms(broyden)= 0.28191E-01
rms(prec ) = 0.32181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
2.8745 2.3703 1.4193 1.4193 1.0675 1.0675 0.8042 0.8042 0.6246 0.6246
0.4146 0.5920 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38271.13183844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79116808
PAW double counting = 34588.67022442 -33919.03116283
entropy T*S EENTRO = -0.03916795
eigenvalues EBANDS = -2589.01415791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35294637 eV
energy without entropy = -445.31377843 energy(sigma->0) = -445.33989039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8056466E-03 (-0.5193973E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1910475 magnetization
Broyden mixing:
rms(total) = 0.52675E-02 rms(broyden)= 0.50788E-02
rms(prec ) = 0.63820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
2.9909 2.3495 2.1138 1.4622 1.0580 1.0580 0.6197 0.6197 0.7368 0.7368
0.8964 0.7407 0.7407 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38271.47184571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81620822
PAW double counting = 34608.88552174 -33939.26040952
entropy T*S EENTRO = -0.03404170
eigenvalues EBANDS = -2588.69117330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35375202 eV
energy without entropy = -445.31971032 energy(sigma->0) = -445.34240479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1597295E-02 (-0.3990275E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1890005 magnetization
Broyden mixing:
rms(total) = 0.28425E-02 rms(broyden)= 0.27937E-02
rms(prec ) = 0.36136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
3.0696 2.4953 2.4953 1.4886 1.0834 1.0834 0.9916 0.9916 0.6203 0.6203
0.7600 0.7600 0.4146 0.6844 0.6844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38271.54229584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82197656
PAW double counting = 34614.07788318 -33944.45797136
entropy T*S EENTRO = -0.03346914
eigenvalues EBANDS = -2588.62346096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35534931 eV
energy without entropy = -445.32188018 energy(sigma->0) = -445.34419294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1157300E-02 (-0.2010429E-04)
number of electron 325.9999864 magnetization
augmentation part 9.1883468 magnetization
Broyden mixing:
rms(total) = 0.54470E-02 rms(broyden)= 0.54241E-02
rms(prec ) = 0.60396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
4.3208 2.7262 2.4142 1.1868 1.1868 1.1160 1.1160 1.0493 1.0493 0.6202
0.6202 0.7417 0.7417 0.4146 0.6993 0.6993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38271.44646313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82398422
PAW double counting = 34618.97207000 -33949.35259538
entropy T*S EENTRO = -0.03254402
eigenvalues EBANDS = -2588.72294656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35650661 eV
energy without entropy = -445.32396260 energy(sigma->0) = -445.34565861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6865485E-03 (-0.1209582E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1892141 magnetization
Broyden mixing:
rms(total) = 0.30597E-02 rms(broyden)= 0.30301E-02
rms(prec ) = 0.33438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
4.8250 2.7700 2.3431 1.4946 1.4946 1.2857 1.1280 1.1280 0.6206 0.6206
0.4146 0.7682 0.7682 0.8322 0.8322 0.7096 0.7096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38271.55152240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83249229
PAW double counting = 34622.65476901 -33953.03870673
entropy T*S EENTRO = -0.03372610
eigenvalues EBANDS = -2588.62248749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35719316 eV
energy without entropy = -445.32346706 energy(sigma->0) = -445.34595113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3305484E-03 (-0.7772897E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1887571 magnetization
Broyden mixing:
rms(total) = 0.26229E-02 rms(broyden)= 0.26173E-02
rms(prec ) = 0.27398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
5.4509 3.0028 2.3947 2.0622 1.4426 1.0176 1.0176 0.6203 0.6203 0.9756
0.9756 0.4146 0.7436 0.7436 0.8476 0.8476 0.7147 0.7147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38271.35748519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82825407
PAW double counting = 34621.16509998 -33951.54590995
entropy T*S EENTRO = -0.03315743
eigenvalues EBANDS = -2588.81631345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35752371 eV
energy without entropy = -445.32436628 energy(sigma->0) = -445.34647124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1377295E-03 (-0.2216620E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1889310 magnetization
Broyden mixing:
rms(total) = 0.21384E-02 rms(broyden)= 0.21368E-02
rms(prec ) = 0.22624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
5.7386 3.0003 2.4506 1.7964 1.7964 1.1707 1.1707 1.0656 1.0656 0.6205
0.6205 0.4146 0.7697 0.7697 0.8513 0.8119 0.8119 0.7069 0.7069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38271.18473409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82242750
PAW double counting = 34618.14087748 -33948.51953416
entropy T*S EENTRO = -0.03304493
eigenvalues EBANDS = -2588.98564148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35766144 eV
energy without entropy = -445.32461651 energy(sigma->0) = -445.34664647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4243648E-04 (-0.3970840E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1890423 magnetization
Broyden mixing:
rms(total) = 0.24150E-02 rms(broyden)= 0.24131E-02
rms(prec ) = 0.26434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
5.8883 2.7662 2.5534 1.8376 1.8376 1.0764 1.0764 1.0402 1.0402 0.8300
0.8300 0.4146 0.6205 0.6205 0.9037 0.9037 0.7188 0.7188 0.7441 0.7441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38271.10570983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82018999
PAW double counting = 34615.94850799 -33946.32673896
entropy T*S EENTRO = -0.03288417
eigenvalues EBANDS = -2589.06305715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35770388 eV
energy without entropy = -445.32481970 energy(sigma->0) = -445.34674249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1921132E-04 (-0.5864234E-06)
number of electron 325.9999865 magnetization
augmentation part 9.1889453 magnetization
Broyden mixing:
rms(total) = 0.21720E-02 rms(broyden)= 0.21719E-02
rms(prec ) = 0.24153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
6.7914 2.9930 2.3198 2.2755 2.2755 0.9518 0.9518 1.2370 1.2370 1.1013
1.1013 0.6205 0.6205 0.4146 0.7602 0.7602 0.8180 0.8180 0.8210 0.7191
0.7191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38271.08894528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82097888
PAW double counting = 34615.94267880 -33946.32077246
entropy T*S EENTRO = -0.03288455
eigenvalues EBANDS = -2589.08076672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35772309 eV
energy without entropy = -445.32483854 energy(sigma->0) = -445.34676157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3113104E-04 (-0.1025022E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1892741 magnetization
Broyden mixing:
rms(total) = 0.11072E-02 rms(broyden)= 0.11045E-02
rms(prec ) = 0.12476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
7.2056 2.8209 2.8209 2.2788 2.2788 1.3481 1.3481 0.9247 0.9247 1.0565
1.0565 0.6205 0.6205 0.4146 0.7575 0.7575 0.8849 0.8849 0.8655 0.8655
0.7192 0.7192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38271.01239944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81931318
PAW double counting = 34614.66105769 -33945.03841275
entropy T*S EENTRO = -0.03306393
eigenvalues EBANDS = -2589.15623722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35775422 eV
energy without entropy = -445.32469029 energy(sigma->0) = -445.34673291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1240748E-04 (-0.3778246E-06)
number of electron 325.9999865 magnetization
augmentation part 9.1897351 magnetization
Broyden mixing:
rms(total) = 0.63609E-03 rms(broyden)= 0.61553E-03
rms(prec ) = 0.69612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
7.4767 3.0764 3.0764 2.4485 2.1200 0.9062 0.9062 1.2129 1.2129 1.1105
1.1105 1.1318 0.6205 0.6205 0.4146 0.9069 0.9069 0.7594 0.7594 0.7178
0.7178 0.7830 0.7830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38270.98526496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81902675
PAW double counting = 34614.37526766 -33944.75263898
entropy T*S EENTRO = -0.03340488
eigenvalues EBANDS = -2589.18274048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35776663 eV
energy without entropy = -445.32436175 energy(sigma->0) = -445.34663167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9014777E-05 (-0.1362608E-06)
number of electron 325.9999865 magnetization
augmentation part 9.1897351 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23572.52011404
-Hartree energ DENC = -38270.95443769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81849501
PAW double counting = 34614.12637190 -33944.50366700
entropy T*S EENTRO = -0.03338668
eigenvalues EBANDS = -2589.21313943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35777564 eV
energy without entropy = -445.32438896 energy(sigma->0) = -445.34664675
--------------------------------------------------------------------------------------------------------
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 -89.7131 2 -89.7351 3 -89.7091 4 -89.7050 5 -89.8646
6 -89.8463 7 -89.5637 8 -90.0551 9 -89.5722 10 -90.0484
11 -90.6562 12 -89.6784 13 -89.7187 14 -89.6967 15 -89.7904
16 -89.8080 17 -89.8205 18 -89.6920 19 -90.0437 20 -89.7298
21 -90.0568 22 -89.7070 23 -89.7633 24 -89.7129 25 -89.7080
26 -89.9172 27 -89.8310 28 -89.5389 29 -90.0632 30 -89.5667
31 -90.0482 32 -89.6909 33 -89.7182 34 -89.6875 35 -89.7678
36 -89.7677 37 -89.9737 38 -89.7261 39 -90.0421 40 -89.7320
41 -90.0534 42 -90.6463 43 -76.3748 44 -76.6164 45 -76.8455
46 -76.8424 47 -76.5672 48 -76.3690 49 -76.8419 50 -76.8470
51 -76.4413 52 -76.6237 53 -76.8343 54 -76.8410 55 -76.6219
56 -76.6509 57 -76.8437 58 -76.8374 59 -39.8179 60 -40.1482
61 -40.1785 62 -39.7752 63 -40.2059 64 -40.1782 65 -40.1534
66 -40.2747 67 -39.7803 68 -40.1588 69 -40.1769 70 -39.8056
71 -40.1778 72 -40.1457 73 -38.0557 74 -69.3753 75 -80.8613
76 -80.1558 77 -80.7121 78 -80.4827 79 -78.1339 80 -80.4272
E-fermi : -0.7408 XC(G=0): -5.5301 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8406 2.00000
3 -24.7118 2.00000
4 -24.2208 2.00000
5 -23.8076 2.00000
6 -22.4235 2.00000
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133 -3.3428 2.00000
134 -3.3094 2.00000
135 -3.2889 2.00000
136 -3.0528 2.00000
137 -3.0162 2.00000
138 -2.5272 2.00000
139 -2.5162 2.00000
140 -2.4966 2.00000
141 -2.3636 2.00000
142 -2.3269 2.00000
143 -2.3250 2.00000
144 -2.3009 2.00000
145 -2.2063 2.00000
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148 -2.1571 2.00000
149 -2.1105 2.00000
150 -2.1007 2.00000
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152 -2.0391 2.00000
153 -1.9384 2.00000
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156 -1.8119 2.00000
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159 -1.5110 2.00000
160 -1.3149 2.00038
161 -1.0641 2.04463
162 -0.8423 1.74793
163 -0.6882 0.57099
164 -0.5240 -0.06360
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166 0.7665 -0.00000
167 0.7723 -0.00000
168 0.8331 -0.00000
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170 0.8479 -0.00000
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172 1.0407 -0.00000
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175 1.1764 -0.00000
176 1.3313 -0.00000
177 1.3556 -0.00000
178 1.5030 -0.00000
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180 1.7210 -0.00000
181 1.8304 -0.00000
182 1.8393 -0.00000
183 2.2003 -0.00000
184 2.2074 -0.00000
185 2.2768 -0.00000
186 2.3649 -0.00000
187 2.3794 -0.00000
188 2.4075 -0.00000
189 2.5259 -0.00000
190 2.5702 -0.00000
191 2.6014 -0.00000
192 2.6211 -0.00000
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196 2.9394 -0.00000
197 2.9518 -0.00000
198 2.9988 -0.00000
199 3.1089 -0.00000
200 3.2408 -0.00000
201 3.3015 -0.00000
202 3.3181 -0.00000
203 3.3347 -0.00000
204 3.3528 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2344 2.00000
2 -24.8406 2.00000
3 -24.7123 2.00000
4 -24.2195 2.00000
5 -23.8071 2.00000
6 -22.4225 2.00000
7 -21.4231 2.00000
8 -21.4207 2.00000
9 -21.3896 2.00000
10 -21.3876 2.00000
11 -21.2631 2.00000
12 -21.2407 2.00000
13 -20.7394 2.00000
14 -20.7311 2.00000
15 -20.7289 2.00000
16 -20.6920 2.00000
17 -20.6911 2.00000
18 -20.6883 2.00000
19 -20.6090 2.00000
20 -20.4438 2.00000
21 -20.4320 2.00000
22 -20.3532 2.00000
23 -15.7164 2.00000
24 -11.6949 2.00000
25 -11.6829 2.00000
26 -11.0797 2.00000
27 -11.0545 2.00000
28 -10.8587 2.00000
29 -10.8030 2.00000
30 -10.6887 2.00000
31 -10.6720 2.00000
32 -10.6296 2.00000
33 -10.5047 2.00000
34 -10.4173 2.00000
35 -10.3893 2.00000
36 -10.2287 2.00000
37 -10.1632 2.00000
38 -10.1445 2.00000
39 -10.1197 2.00000
40 -9.6651 2.00000
41 -9.5890 2.00000
42 -9.5550 2.00000
43 -9.4520 2.00000
44 -9.4238 2.00000
45 -9.3190 2.00000
46 -9.2607 2.00000
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48 -9.2184 2.00000
49 -9.1477 2.00000
50 -8.6644 2.00000
51 -8.5408 2.00000
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55 -8.2382 2.00000
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72 -6.5008 2.00000
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143 -2.7733 2.00000
144 -2.7649 2.00000
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147 -2.4033 2.00000
148 -2.3252 2.00000
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152 -2.0792 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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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
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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 29699.34011-35392.92108 29266.03517 117.53130 31.47346 82.41726
Hartree 34101.14791-29041.14203 33210.75919 46.25536 38.28329 64.10193
E(xc) -1328.13668 -1329.55793 -1327.37380 0.31379 -0.05514 -0.00634
Local -68059.19157 60165.02266-66697.96537 -162.21357 -75.72338 -150.98652
n-local 894.97407 905.46042 909.46181 -0.72494 -0.31212 1.54629
augment -23.17062 -20.04750 -24.48579 -0.38417 0.20563 1.05040
Kinetic 4566.48004 4547.90428 4501.28564 -2.45734 5.28041 0.45410
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0000941 -20.7245330 -17.7264954 -1.6795792 -0.8478391 -1.4228792
in kB -3.0471004 -15.7870621 -13.5032854 -1.2794315 -0.6458475 -1.0838885
external PRESSURE = -10.7791493 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.873E+00 0.464E+01 -.129E-03 0.572E-03 0.112E-03
-.321E+02 -.122E+03 0.287E+02 0.370E+02 0.129E+03 -.297E+02 -.495E+01 -.635E+01 0.889E+00 0.743E-04 -.133E-02 -.174E-03
0.370E+02 -.812E+02 0.305E+02 -.421E+02 0.820E+02 -.349E+02 0.512E+01 -.808E+00 0.441E+01 -.282E-03 -.100E-02 -.324E-03
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.837E+00 -.468E+01 0.145E-04 0.562E-03 -.243E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.857E+00 0.470E+01 -.393E-04 0.388E-03 0.418E-04
0.348E+02 -.853E+02 -.329E+02 -.398E+02 0.864E+02 0.373E+02 0.505E+01 -.102E+01 -.448E+01 0.212E-03 -.103E-02 -.279E-03
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.840E+00 -.471E+01 -.346E-04 0.393E-03 0.147E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 -.122E-03 0.572E-03 0.103E-03
0.566E+01 -.545E+02 -.589E+01 -.555E+01 0.477E+02 0.558E+01 -.127E+00 0.704E+01 0.381E+00 -.295E-03 0.199E-02 0.366E-03
0.582E+02 -.556E+03 -.105E+03 -.659E+02 0.569E+03 0.109E+03 0.735E+01 -.137E+02 -.335E+01 -.331E-02 -.199E-02 0.307E-02
-.222E+03 -.796E+03 -.709E+02 0.266E+03 0.812E+03 0.620E+02 -.438E+02 -.166E+02 0.885E+01 0.594E-02 -.571E-02 0.370E-02
0.903E+02 -.805E+03 0.358E+03 -.100E+03 0.819E+03 -.401E+03 0.969E+01 -.143E+02 0.430E+02 -.377E-02 -.533E-02 -.589E-02
0.443E+02 -.800E+03 -.331E+03 -.564E+02 0.817E+03 0.375E+03 0.121E+02 -.171E+02 -.437E+02 0.200E-02 -.529E-02 0.776E-02
0.206E+03 -.744E+03 -.141E+02 -.239E+03 0.753E+03 0.268E+02 0.334E+02 -.904E+01 -.128E+02 -.538E-02 -.690E-02 -.256E-02
0.233E+02 -.830E+03 -.411E+02 -.243E+02 0.878E+03 0.438E+02 0.916E+00 -.477E+02 -.266E+01 -.771E-03 0.730E-02 0.110E-02
-.236E+03 -.798E+03 0.260E+03 0.260E+03 0.809E+03 -.270E+03 -.233E+02 -.119E+02 0.959E+01 0.565E-02 -.390E-02 -.151E-01
-----------------------------------------------------------------------------------------------
-.674E+02 0.556E+02 0.359E+02 0.114E-12 0.250E-11 -.284E-12 0.674E+02 -.555E+02 -.359E+02 -.273E-02 -.107E+00 -.799E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50660 7.78924 0.68274 0.005662 -0.001346 -0.015696
6.51190 9.75558 4.81810 -0.006643 0.005197 0.016334
0.75924 7.78410 2.08834 0.006813 0.000520 0.024911
0.76036 9.71208 3.44279 0.011234 0.006012 0.014658
6.56884 13.71043 4.73729 0.037289 -0.016499 0.062886
0.80087 13.63019 3.33759 -0.026491 -0.027551 -0.055791
6.51303 11.61899 0.71413 0.024499 0.020226 -0.031556
6.47819 5.81658 4.79104 0.003689 0.006352 0.014382
0.76835 11.62062 2.09681 -0.004184 0.014810 0.033817
0.72974 5.79771 3.40198 0.003143 0.004861 -0.004910
2.61353 16.74181 5.60774 0.279152 0.055411 0.076134
6.50933 7.79893 6.12275 0.002600 -0.003500 -0.019321
6.51089 9.72871 10.17719 0.022189 0.011218 0.008762
0.76172 7.82431 7.52153 0.006778 0.014042 0.027160
0.76753 9.81273 8.80721 0.002227 0.015728 -0.050258
6.51416 13.60895 10.28648 0.032864 0.018049 0.024551
0.78043 13.74187 8.94245 0.018770 -0.036639 0.031391
6.52143 11.75127 6.09178 -0.001302 0.017131 -0.028146
6.47829 5.79791 10.21479 0.004364 0.001889 0.008732
0.76774 11.81539 7.50264 0.004802 0.012225 0.042019
0.73243 5.82433 8.83268 0.004598 0.017298 -0.018660
2.67483 7.79003 0.68260 -0.000368 -0.012916 -0.019975
2.67614 9.77455 4.81698 0.010825 0.013437 0.026884
4.59054 7.79176 2.08755 -0.003856 0.012661 0.033318
4.59640 9.71823 3.44822 -0.006449 0.022126 0.006376
2.73263 13.71031 4.68615 0.017336 0.195222 0.154320
4.65531 13.65626 3.35007 0.060072 -0.046567 -0.051953
2.69553 11.61354 0.73473 0.011972 -0.012447 -0.006710
2.64601 5.81387 4.78874 0.000671 0.025559 0.017172
4.61369 11.63916 2.11648 0.041570 -0.010163 -0.016430
4.56255 5.80585 3.40296 -0.000233 0.001649 -0.008209
2.67388 7.80420 6.11807 -0.002417 0.017585 -0.037227
2.68327 9.73316 10.18411 -0.014718 -0.016161 0.009724
4.59021 7.80807 7.51591 -0.003990 -0.001071 0.016226
4.59479 9.78346 8.80532 0.002225 0.008857 -0.033171
2.67943 13.59023 10.31421 0.059740 -0.033709 0.073690
4.58423 13.66501 8.93501 0.015308 0.001786 -0.040412
2.68356 11.78395 6.09190 -0.016410 -0.066402 -0.002470
2.64816 5.79737 10.21608 -0.001199 0.004683 0.011660
4.60092 11.76613 7.49421 -0.005403 0.001135 0.051733
4.56259 5.81509 8.83005 0.000946 0.004221 -0.015738
4.58368 16.70474 8.07336 -0.093926 0.117710 0.010220
2.81553 15.09097 5.58602 -0.047743 0.249685 -0.079606
0.85591 14.93263 2.27915 -0.007761 0.022800 -0.014465
2.56354 4.51152 5.85959 0.003309 0.018717 0.004486
0.64516 4.48749 2.34105 0.002654 0.001726 -0.001386
2.79237 14.91285 0.50622 0.007582 0.002633 0.041388
1.04284 15.26686 8.37918 0.050009 -0.186878 -0.045645
2.56198 4.49151 0.44441 0.001501 -0.002899 0.004032
0.64754 4.54075 7.74001 0.002543 0.002280 -0.000258
6.60906 14.99779 5.78293 0.023995 -0.076671 0.026297
4.71066 14.96662 2.30087 0.011089 -0.004927 -0.020911
6.39302 4.51568 5.86302 0.002924 -0.002836 0.001931
4.47930 4.49752 2.33989 0.002116 -0.004927 -0.002347
6.60011 14.93612 0.47930 -0.022375 0.017976 0.018058
4.58145 15.07556 8.07708 -0.015015 0.081266 -0.014028
6.39443 4.49198 0.44289 0.000177 -0.005085 0.003877
4.47842 4.52648 7.74368 0.004400 -0.004091 -0.001245
0.09111 15.02942 1.62606 -0.013411 -0.010553 0.003276
7.15291 4.43540 6.51621 -0.000238 -0.002090 -0.001452
1.40333 4.39989 1.68841 0.000448 -0.001142 0.001551
2.02057 15.04051 1.14470 -0.006901 0.015784 0.005422
0.49816 15.75287 7.73395 -0.070791 0.075907 -0.047182
7.15244 4.40308 1.09558 0.000821 -0.001971 -0.001529
1.40972 4.44869 7.09093 -0.000508 0.002973 0.003418
7.22204 15.75045 5.64945 -0.015402 0.105730 -0.082785
3.93737 15.04995 1.65358 0.001625 0.017106 -0.003033
3.32289 4.42517 6.51230 0.000388 0.006011 -0.002962
5.23748 4.40892 1.68742 0.000350 -0.002887 -0.000315
5.83972 15.05046 1.13556 -0.005500 0.005946 -0.000447
3.32026 4.40517 1.09705 0.001185 -0.002748 0.000014
5.23930 4.44079 7.09208 0.001358 -0.003512 0.001746
3.33777 19.06211 7.12163 -0.012248 0.278200 0.064151
3.43717 17.42477 7.00096 -0.344250 -0.171861 0.319901
6.07197 17.19683 7.77829 -0.055742 -0.025533 -0.047098
2.26275 17.20415 4.10529 -0.066287 0.031616 0.042732
4.19839 17.22841 9.52700 -0.002958 -0.047731 0.123514
1.05326 16.90424 6.17403 0.096608 -0.130778 -0.124208
3.31774 20.03610 7.17567 -0.026308 -0.060582 0.004791
4.31949 17.46010 5.32256 -0.005400 -0.549283 -0.520109
-----------------------------------------------------------------------------------
total drift: 0.031596 0.007976 0.051854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3577756420 eV
energy without entropy= -445.3243889623 energy(sigma->0) = -445.34664675
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.162 1.789
6 0.710 0.926 0.153 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.597 0.890 0.459 1.945
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.724 0.916 0.059 1.700
16 0.712 0.926 0.152 1.789
17 0.706 0.922 0.168 1.796
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.921 0.060 1.705
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.717
26 0.704 0.919 0.168 1.792
27 0.711 0.926 0.153 1.789
28 0.726 0.943 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.924 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.932 0.153 1.796
37 0.705 0.917 0.166 1.787
38 0.725 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.627 0.954 0.486 2.067
43 1.237 2.961 0.005 4.203
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.245 2.944 0.010 4.199
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.973 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 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.007 0.000 0.141
74 1.033 2.006 0.008 3.047
75 1.474 3.750 0.006 5.229
76 1.474 3.750 0.006 5.230
77 1.475 3.748 0.006 5.229
78 1.471 3.751 0.004 5.226
79 1.471 3.745 0.007 5.223
80 1.492 3.646 0.004 5.142
--------------------------------------------------
tot 61.83 110.30 4.99 177.12
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 782.642
User time (sec): 780.922
System time (sec): 1.720
Elapsed time (sec): 782.704
Maximum memory used (kb): 1590840.
Average memory used (kb): N/A
Minor page faults: 170225
Major page faults: 0
Voluntary context switches: 8578