iterations/neb0_image01_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 18:57:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.822- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.621 0.741- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.722- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.794 0.666- 80 1.63
80 0.579 0.796 0.564- 79 1.63
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)
0.847875520 0.306671300 0.063446650
0.848067190 0.385058140 0.444795110
0.097723310 0.306702710 0.193200330
0.097979750 0.382971580 0.318078860
0.853447810 0.540675550 0.434944940
0.103164340 0.537183170 0.308817830
0.849570080 0.458142260 0.064747810
0.844297210 0.228861560 0.441979970
0.099113810 0.458244630 0.193153410
0.094334570 0.228209300 0.314216790
0.345601620 0.657101660 0.521143210
0.847781120 0.307324020 0.564260270
0.849075490 0.383071710 0.939011570
0.097925610 0.307422180 0.693083240
0.098961360 0.385345760 0.812081130
0.849873200 0.536913930 0.948690070
0.098712750 0.540706080 0.822418090
0.849750630 0.463900100 0.563203660
0.844250020 0.228115200 0.942725700
0.098675250 0.464133280 0.693221920
0.094274430 0.228871500 0.814970220
0.347687140 0.306622790 0.063497370
0.348286270 0.384971440 0.444541290
0.597756080 0.306573500 0.193006210
0.598395000 0.382827990 0.317757390
0.355498640 0.538875650 0.432837280
0.605452640 0.536891350 0.307180820
0.348657890 0.457882080 0.065633150
0.344455910 0.228792050 0.441943610
0.599814870 0.457984510 0.192291100
0.594386120 0.228110290 0.314042800
0.348007830 0.307270790 0.564208560
0.348484990 0.383031120 0.939260140
0.597887330 0.307420370 0.693302240
0.598737100 0.385215980 0.812620680
0.347272810 0.536521630 0.950183670
0.596822070 0.538770550 0.824815730
0.349025690 0.463440470 0.563941900
0.344117830 0.228064620 0.942815060
0.599513950 0.463572540 0.692608650
0.594189500 0.228867600 0.815089500
0.603901490 0.657850010 0.741103820
0.362995350 0.593079530 0.518073920
0.111415030 0.589565960 0.213021930
0.333503880 0.177649070 0.541565150
0.083298910 0.176554060 0.216018320
0.360957070 0.588597450 0.046113800
0.112497170 0.596256720 0.742376010
0.333249900 0.176437260 0.041077170
0.083490220 0.177860950 0.714959290
0.842895520 0.595704640 0.517536970
0.613575500 0.588883640 0.210681670
0.833428320 0.177776070 0.541753400
0.583446690 0.176422570 0.215935360
0.861814720 0.589243020 0.044347570
0.591896570 0.593780710 0.742885510
0.833479830 0.176510020 0.041044470
0.583426160 0.177880290 0.715032780
0.011652330 0.593031110 0.152710380
0.932726540 0.174518180 0.601925560
0.182296510 0.173103790 0.155831770
0.261373350 0.593165350 0.106094630
0.015034970 0.621435630 0.740578810
0.932398740 0.173168670 0.101347260
0.182833600 0.174537190 0.654862630
0.939783670 0.620883220 0.518026330
0.512405420 0.592849620 0.151590140
0.432726050 0.174379570 0.601776780
0.682386090 0.173028240 0.155683790
0.761897040 0.593248380 0.104723670
0.432268630 0.173030850 0.101266410
0.682780520 0.174606460 0.654919780
0.457925530 0.724912060 0.640180730
0.468364380 0.683883050 0.634338060
0.807260920 0.672210660 0.721530470
0.390691930 0.680271030 0.387949480
0.562256620 0.681120000 0.874771010
0.140424170 0.670575950 0.536571190
0.423461970 0.793505580 0.666231660
0.578916670 0.795584810 0.564045710
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)
0.84787552 0.30667130 0.06344665
0.84806719 0.38505814 0.44479511
0.09772331 0.30670271 0.19320033
0.09797975 0.38297158 0.31807886
0.85344781 0.54067555 0.43494494
0.10316434 0.53718317 0.30881783
0.84957008 0.45814226 0.06474781
0.84429721 0.22886156 0.44197997
0.09911381 0.45824463 0.19315341
0.09433457 0.22820930 0.31421679
0.34560162 0.65710166 0.52114321
0.84778112 0.30732402 0.56426027
0.84907549 0.38307171 0.93901157
0.09792561 0.30742218 0.69308324
0.09896136 0.38534576 0.81208113
0.84987320 0.53691393 0.94869007
0.09871275 0.54070608 0.82241809
0.84975063 0.46390010 0.56320366
0.84425002 0.22811520 0.94272570
0.09867525 0.46413328 0.69322192
0.09427443 0.22887150 0.81497022
0.34768714 0.30662279 0.06349737
0.34828627 0.38497144 0.44454129
0.59775608 0.30657350 0.19300621
0.59839500 0.38282799 0.31775739
0.35549864 0.53887565 0.43283728
0.60545264 0.53689135 0.30718082
0.34865789 0.45788208 0.06563315
0.34445591 0.22879205 0.44194361
0.59981487 0.45798451 0.19229110
0.59438612 0.22811029 0.31404280
0.34800783 0.30727079 0.56420856
0.34848499 0.38303112 0.93926014
0.59788733 0.30742037 0.69330224
0.59873710 0.38521598 0.81262068
0.34727281 0.53652163 0.95018367
0.59682207 0.53877055 0.82481573
0.34902569 0.46344047 0.56394190
0.34411783 0.22806462 0.94281506
0.59951395 0.46357254 0.69260865
0.59418950 0.22886760 0.81508950
0.60390149 0.65785001 0.74110382
0.36299535 0.59307953 0.51807392
0.11141503 0.58956596 0.21302193
0.33350388 0.17764907 0.54156515
0.08329891 0.17655406 0.21601832
0.36095707 0.58859745 0.04611380
0.11249717 0.59625672 0.74237601
0.33324990 0.17643726 0.04107717
0.08349022 0.17786095 0.71495929
0.84289552 0.59570464 0.51753697
0.61357550 0.58888364 0.21068167
0.83342832 0.17777607 0.54175340
0.58344669 0.17642257 0.21593536
0.86181472 0.58924302 0.04434757
0.59189657 0.59378071 0.74288551
0.83347983 0.17651002 0.04104447
0.58342616 0.17788029 0.71503278
0.01165233 0.59303111 0.15271038
0.93272654 0.17451818 0.60192556
0.18229651 0.17310379 0.15583177
0.26137335 0.59316535 0.10609463
0.01503497 0.62143563 0.74057881
0.93239874 0.17316867 0.10134726
0.18283360 0.17453719 0.65486263
0.93978367 0.62088322 0.51802633
0.51240542 0.59284962 0.15159014
0.43272605 0.17437957 0.60177678
0.68238609 0.17302824 0.15568379
0.76189704 0.59324838 0.10472367
0.43226863 0.17303085 0.10126641
0.68278052 0.17460646 0.65491978
0.45792553 0.72491206 0.64018073
0.46836438 0.68388305 0.63433806
0.80726092 0.67221066 0.72153047
0.39069193 0.68027103 0.38794948
0.56225662 0.68112000 0.87477101
0.14042417 0.67057595 0.53657119
0.42346197 0.79350558 0.66623166
0.57891667 0.79558481 0.56404571
position of ions in cartesian coordinates (Angst):
6.49735490 7.76681868 0.68758784
6.49882368 9.75205947 4.82036025
0.74886350 7.76761417 2.09376221
0.75082862 9.69921483 3.44710331
6.54005591 13.69325711 4.71361140
0.79055865 13.60480840 3.34673912
6.51034048 11.60300251 0.70168885
6.46993395 5.79619364 4.78985185
0.75951904 11.60559515 2.09325372
0.72289524 5.77967437 3.40524905
2.64837977 16.64188806 5.64776446
6.49663150 7.78334960 6.11503525
6.50655039 9.70175074 10.17631253
0.75041374 7.78583562 7.51112327
0.75835080 9.75934379 8.80073435
6.51266332 13.59798957 10.28120095
0.75644567 13.69403032 8.91275867
6.51172405 11.74882671 6.10358450
6.46957233 5.77729118 10.21656352
0.75615831 11.75473228 7.51262618
0.72243438 5.79644538 8.83204417
2.66436132 7.76559010 0.68813751
2.66895252 9.74986368 4.81760954
4.58066462 7.76434178 2.09165848
4.58556072 9.69557824 3.44361945
2.72422163 13.64767249 4.69077014
4.63964413 13.59741771 3.32899841
2.67180028 11.59641313 0.71128351
2.63960008 5.79443322 4.78945781
4.59644133 11.59900730 2.08390865
4.55484028 5.77716683 3.40336347
2.66681880 7.78200148 6.11447486
2.67047533 9.70072275 10.17900634
4.58167040 7.78578977 7.51349663
4.58818227 9.75605695 8.80658159
2.66118627 13.58805411 10.29738748
4.57350720 13.64501070 8.93874252
2.67461877 11.73718603 6.11158500
2.63700934 5.77601018 10.21753194
4.59413535 11.74053086 7.50598002
4.55333356 5.79634661 8.83333683
4.62775751 16.66084092 8.03153478
2.78166967 15.02045079 5.61450177
0.85378452 14.93146542 2.30857404
2.55567358 4.49917588 5.86908234
0.63832788 4.47144343 2.34104670
2.76605012 14.90693674 0.49974724
0.86207706 15.10091694 8.04532184
2.55372731 4.46848533 0.44516397
0.63979390 4.50454199 7.74819972
6.45919266 15.08693485 5.60868270
4.70189041 14.91418484 2.28321204
6.38664456 4.50239230 5.87112245
4.47101033 4.46811329 2.34014764
6.60417238 14.92328657 0.48060615
4.53576261 15.03820902 8.05084342
6.38703929 4.47032807 0.44480959
4.47085301 4.50503180 7.74899615
0.08929297 15.01922450 1.65496209
7.14757675 4.41988233 6.52322379
1.39695639 4.38406121 1.68878941
2.00293012 15.02262429 1.14977509
0.11521448 15.73860305 8.02584511
7.14506478 4.38570437 1.09832661
1.40107216 4.42036378 7.09691659
7.20165624 15.72461261 5.61398603
3.92661397 15.01462805 1.64282176
3.31602299 4.41637187 6.52161143
5.22919285 4.38214781 1.68718571
5.83849321 15.02472712 1.13491764
3.31251774 4.38221391 1.09745041
5.23221540 4.42211813 7.09753594
3.50912913 18.35926781 6.93780502
3.58912308 17.32015890 6.87448648
6.18612116 17.02454162 7.81941330
2.99391133 17.22868016 4.20430938
4.30862870 17.25018134 9.48012088
1.07608446 16.98314062 5.81496149
3.24503142 20.09648102 7.22012572
4.43629633 20.14914002 6.11271001
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2354
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088276E+04 (-0.1160629E+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 = 21724.26402994
-Hartree energ DENC = -35908.13820165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68389525
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00362337
eigenvalues EBANDS = -537.62495845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.27574135 eV
energy without entropy = 2088.27211797 energy(sigma->0) = 2088.27453355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229541E+04 (-0.2142086E+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 = 21724.26402994
-Hartree energ DENC = -35908.13820165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68389525
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00656944
eigenvalues EBANDS = -2767.16861096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26496510 eV
energy without entropy = -141.27153454 energy(sigma->0) = -141.26715491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206590E+03 (-0.3170312E+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 = 21724.26402994
-Hartree energ DENC = -35908.13820165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68389525
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00341619
eigenvalues EBANDS = -3087.81759202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.92393179 eV
energy without entropy = -461.92051560 energy(sigma->0) = -461.92279306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1346604E+02 (-0.1324098E+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 = 21724.26402994
-Hartree energ DENC = -35908.13820165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68389525
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00790930
eigenvalues EBANDS = -3101.27913398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.38996686 eV
energy without entropy = -475.38205755 energy(sigma->0) = -475.38733042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4806388E+00 (-0.4803758E+00)
number of electron 325.9999941 magnetization
augmentation part 12.3690343 magnetization
Broyden mixing:
rms(total) = 0.43482E+01 rms(broyden)= 0.43451E+01
rms(prec ) = 0.45566E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -35908.13820165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68389525
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01139671
eigenvalues EBANDS = -3101.75628533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.87060561 eV
energy without entropy = -475.85920890 energy(sigma->0) = -475.86680671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1744504E+02 (-0.2382332E+02)
number of electron 325.9999904 magnetization
augmentation part 7.8911281 magnetization
Broyden mixing:
rms(total) = 0.41095E+01 rms(broyden)= 0.41076E+01
rms(prec ) = 0.45027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5402
0.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36291.95138817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.12653418
PAW double counting = 19959.61398839 -19291.29033322
entropy T*S EENTRO = 0.04560704
eigenvalues EBANDS = -2721.11588187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.42556950 eV
energy without entropy = -458.47117654 energy(sigma->0) = -458.44077185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6906972E+01 (-0.4172562E+01)
number of electron 325.9999975 magnetization
augmentation part 9.5917459 magnetization
Broyden mixing:
rms(total) = 0.21838E+01 rms(broyden)= 0.21812E+01
rms(prec ) = 0.23233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
1.1606 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36333.60586561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50739979
PAW double counting = 23605.07733847 -22934.69283271
entropy T*S EENTRO = -0.02296866
eigenvalues EBANDS = -2672.92757335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.51859792 eV
energy without entropy = -451.49562927 energy(sigma->0) = -451.51094170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6172823E+01 (-0.9854027E+00)
number of electron 325.9999934 magnetization
augmentation part 9.0746942 magnetization
Broyden mixing:
rms(total) = 0.11376E+01 rms(broyden)= 0.11287E+01
rms(prec ) = 0.11566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
1.3500 0.8941 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36375.41533682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31728185
PAW double counting = 29089.24620949 -28419.79191094
entropy T*S EENTRO = -0.03324874
eigenvalues EBANDS = -2628.81467348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34577450 eV
energy without entropy = -445.31252576 energy(sigma->0) = -445.33469158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6345146E+00 (-0.4499509E+00)
number of electron 325.9999944 magnetization
augmentation part 9.1916058 magnetization
Broyden mixing:
rms(total) = 0.62812E+00 rms(broyden)= 0.62658E+00
rms(prec ) = 0.64762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
1.7628 0.3612 0.8402 0.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36401.06714116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04783223
PAW double counting = 32063.21861487 -31393.90168148
entropy T*S EENTRO = -0.02296950
eigenvalues EBANDS = -2605.13181900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71125990 eV
energy without entropy = -444.68829040 energy(sigma->0) = -444.70360340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2573334E+00 (-0.8276539E-01)
number of electron 325.9999936 magnetization
augmentation part 9.1105831 magnetization
Broyden mixing:
rms(total) = 0.34871E+00 rms(broyden)= 0.34732E+00
rms(prec ) = 0.35915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
2.3005 1.0928 1.0928 0.3581 0.6021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36422.39958160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.42131181
PAW double counting = 34006.69539267 -33337.45861154
entropy T*S EENTRO = -0.02516549
eigenvalues EBANDS = -2585.83317648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45392648 eV
energy without entropy = -444.42876099 energy(sigma->0) = -444.44553798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3977179E-01 (-0.4518813E-01)
number of electron 325.9999942 magnetization
augmentation part 9.1890973 magnetization
Broyden mixing:
rms(total) = 0.13595E+00 rms(broyden)= 0.13403E+00
rms(prec ) = 0.15396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
2.2765 1.1343 0.9218 0.9218 0.3578 0.6309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36438.86193694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00947497
PAW double counting = 35132.60437853 -34463.20657377
entropy T*S EENTRO = -0.03356675
eigenvalues EBANDS = -2571.07183487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41415469 eV
energy without entropy = -444.38058794 energy(sigma->0) = -444.40296577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1167034E-01 (-0.2564994E-01)
number of electron 325.9999935 magnetization
augmentation part 9.0482656 magnetization
Broyden mixing:
rms(total) = 0.22084E+00 rms(broyden)= 0.21904E+00
rms(prec ) = 0.23610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
2.3053 1.8600 0.8254 0.8254 0.3564 0.6093 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36436.66325117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09084074
PAW double counting = 35104.46161047 -34435.02495066
entropy T*S EENTRO = -0.02336507
eigenvalues EBANDS = -2573.41261349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42582503 eV
energy without entropy = -444.40245996 energy(sigma->0) = -444.41803667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2274905E-01 (-0.3084883E-01)
number of electron 325.9999941 magnetization
augmentation part 9.1606755 magnetization
Broyden mixing:
rms(total) = 0.59689E-01 rms(broyden)= 0.56868E-01
rms(prec ) = 0.65901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
2.2939 2.2939 0.9390 0.9390 0.9027 0.6343 0.3553 0.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36437.68710516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09956300
PAW double counting = 34991.11941670 -34321.54866125
entropy T*S EENTRO = -0.02011811
eigenvalues EBANDS = -2572.51207530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40307598 eV
energy without entropy = -444.38295787 energy(sigma->0) = -444.39636994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6589449E-02 (-0.1225923E-02)
number of electron 325.9999940 magnetization
augmentation part 9.1640653 magnetization
Broyden mixing:
rms(total) = 0.38443E-01 rms(broyden)= 0.38431E-01
rms(prec ) = 0.43921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
2.4193 2.1954 1.3085 0.9139 0.9139 0.3556 0.7739 0.6559 0.4610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36437.61049820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14450783
PAW double counting = 34911.99629953 -34242.39299431
entropy T*S EENTRO = -0.01851897
eigenvalues EBANDS = -2572.67436547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40966543 eV
energy without entropy = -444.39114646 energy(sigma->0) = -444.40349244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1307842E-02 (-0.2326078E-03)
number of electron 325.9999939 magnetization
augmentation part 9.1500809 magnetization
Broyden mixing:
rms(total) = 0.15858E-01 rms(broyden)= 0.15706E-01
rms(prec ) = 0.19263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
2.7101 2.1337 1.7949 0.9551 0.9551 1.0250 0.3556 0.6789 0.6789 0.4625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36438.78913271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24364605
PAW double counting = 34927.11202813 -34257.53010739
entropy T*S EENTRO = -0.01902976
eigenvalues EBANDS = -2571.57428175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41097327 eV
energy without entropy = -444.39194351 energy(sigma->0) = -444.40463002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3535573E-02 (-0.1649634E-03)
number of electron 325.9999939 magnetization
augmentation part 9.1333736 magnetization
Broyden mixing:
rms(total) = 0.20405E-01 rms(broyden)= 0.20059E-01
rms(prec ) = 0.22259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
2.7718 2.3499 1.8755 1.0080 1.0080 0.8924 0.8924 0.3556 0.7659 0.6622
0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36439.43309112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29616565
PAW double counting = 34927.40353611 -34257.82282300
entropy T*S EENTRO = -0.02159213
eigenvalues EBANDS = -2570.98260851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41450885 eV
energy without entropy = -444.39291672 energy(sigma->0) = -444.40731147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1530446E-02 (-0.4697473E-04)
number of electron 325.9999939 magnetization
augmentation part 9.1397745 magnetization
Broyden mixing:
rms(total) = 0.57944E-02 rms(broyden)= 0.57506E-02
rms(prec ) = 0.71792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
3.2428 2.4808 1.9738 1.0520 1.0520 1.0041 1.0041 0.8747 0.3556 0.7009
0.6736 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36439.65625069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28996942
PAW double counting = 34910.02323776 -34240.43941069
entropy T*S EENTRO = -0.02040818
eigenvalues EBANDS = -2570.75908106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41603929 eV
energy without entropy = -444.39563111 energy(sigma->0) = -444.40923657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2379426E-02 (-0.5051297E-04)
number of electron 325.9999939 magnetization
augmentation part 9.1423208 magnetization
Broyden mixing:
rms(total) = 0.30300E-02 rms(broyden)= 0.30225E-02
rms(prec ) = 0.39084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
3.6772 2.5081 2.2622 1.1992 1.1992 0.9741 0.9741 0.9412 0.9412 0.3556
0.6787 0.6787 0.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36439.89706674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29037822
PAW double counting = 34895.92579693 -34226.33991896
entropy T*S EENTRO = -0.02034523
eigenvalues EBANDS = -2570.52316708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41841872 eV
energy without entropy = -444.39807349 energy(sigma->0) = -444.41163698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1851206E-02 (-0.3182538E-04)
number of electron 325.9999939 magnetization
augmentation part 9.1446972 magnetization
Broyden mixing:
rms(total) = 0.29207E-02 rms(broyden)= 0.29120E-02
rms(prec ) = 0.33758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
4.2826 2.6550 2.4102 1.3162 1.3162 1.1940 1.1940 0.9795 0.9795 0.3556
0.8299 0.6832 0.6832 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36440.07753803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28720392
PAW double counting = 34898.32172465 -34228.73400445
entropy T*S EENTRO = -0.02020050
eigenvalues EBANDS = -2570.34335966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42026993 eV
energy without entropy = -444.40006942 energy(sigma->0) = -444.41353642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9100043E-03 (-0.1629312E-04)
number of electron 325.9999939 magnetization
augmentation part 9.1442428 magnetization
Broyden mixing:
rms(total) = 0.20985E-02 rms(broyden)= 0.20978E-02
rms(prec ) = 0.23694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
4.3401 2.6377 2.6377 1.1894 1.1894 1.2972 0.3556 0.9687 0.9687 1.0976
0.4580 0.8681 0.8681 0.6739 0.6739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36440.32475537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29249356
PAW double counting = 34906.95835986 -34237.37159076
entropy T*S EENTRO = -0.02023643
eigenvalues EBANDS = -2570.10135494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42117993 eV
energy without entropy = -444.40094350 energy(sigma->0) = -444.41443445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1675210E-03 (-0.2807029E-05)
number of electron 325.9999939 magnetization
augmentation part 9.1434804 magnetization
Broyden mixing:
rms(total) = 0.14160E-02 rms(broyden)= 0.14101E-02
rms(prec ) = 0.15653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
5.1239 2.9264 2.5512 1.5670 1.1202 1.1202 1.1613 1.1613 1.1436 0.9754
0.9754 0.3556 0.4580 0.8262 0.6824 0.6824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36440.36814714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29403272
PAW double counting = 34910.87798656 -34241.29176689
entropy T*S EENTRO = -0.02033865
eigenvalues EBANDS = -2570.05901820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42134745 eV
energy without entropy = -444.40100880 energy(sigma->0) = -444.41456790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2468065E-03 (-0.4435033E-05)
number of electron 325.9999939 magnetization
augmentation part 9.1437292 magnetization
Broyden mixing:
rms(total) = 0.16701E-02 rms(broyden)= 0.16669E-02
rms(prec ) = 0.18433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
5.4773 2.9214 2.4078 1.9204 1.2201 1.2201 1.1288 1.1288 0.9834 0.9834
0.3556 0.9799 0.9286 0.4580 0.6824 0.6824 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36440.42697906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29347438
PAW double counting = 34910.68199426 -34241.09626502
entropy T*S EENTRO = -0.02023303
eigenvalues EBANDS = -2569.99948994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42159426 eV
energy without entropy = -444.40136122 energy(sigma->0) = -444.41484991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.6033020E-04 (-0.1326846E-05)
number of electron 325.9999939 magnetization
augmentation part 9.1437284 magnetization
Broyden mixing:
rms(total) = 0.13497E-02 rms(broyden)= 0.13492E-02
rms(prec ) = 0.14761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
6.0297 3.0502 2.3203 2.3203 1.0035 1.0035 1.2877 1.2877 0.3556 1.0166
1.0166 0.9978 0.9978 0.4580 0.9331 0.8234 0.6832 0.6832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36440.41000496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29147067
PAW double counting = 34908.78411914 -34239.19777547
entropy T*S EENTRO = -0.02026966
eigenvalues EBANDS = -2570.01509846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42165459 eV
energy without entropy = -444.40138493 energy(sigma->0) = -444.41489804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.8675725E-04 (-0.7386410E-06)
number of electron 325.9999939 magnetization
augmentation part 9.1434624 magnetization
Broyden mixing:
rms(total) = 0.64663E-03 rms(broyden)= 0.64290E-03
rms(prec ) = 0.70203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
6.7499 3.0926 2.4085 2.4085 1.1293 1.1293 1.3557 1.3557 0.3556 1.0722
1.0722 0.4580 0.9875 0.9875 0.9180 0.9180 0.6833 0.7018 0.7195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36440.43813287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29190902
PAW double counting = 34909.41717023 -34239.83085684
entropy T*S EENTRO = -0.02032322
eigenvalues EBANDS = -2569.98741182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42174134 eV
energy without entropy = -444.40141813 energy(sigma->0) = -444.41496694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4313078E-04 (-0.7906170E-06)
number of electron 325.9999939 magnetization
augmentation part 9.1431542 magnetization
Broyden mixing:
rms(total) = 0.37785E-03 rms(broyden)= 0.37011E-03
rms(prec ) = 0.40863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
6.9942 3.0658 2.5564 2.5564 1.0700 1.0700 1.5159 1.3364 1.3364 0.3556
1.0168 1.0168 1.0848 0.9750 0.9750 0.4580 0.8149 0.6836 0.6836 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36440.45778961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29246065
PAW double counting = 34909.73790238 -34240.15169970
entropy T*S EENTRO = -0.02037795
eigenvalues EBANDS = -2569.96818440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42178448 eV
energy without entropy = -444.40140653 energy(sigma->0) = -444.41499183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2564406E-04 (-0.1650404E-06)
number of electron 325.9999939 magnetization
augmentation part 9.1431161 magnetization
Broyden mixing:
rms(total) = 0.34338E-03 rms(broyden)= 0.34256E-03
rms(prec ) = 0.38224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
7.2957 3.4996 2.6727 2.3764 1.9764 1.1027 1.1027 1.4312 1.4312 0.3556
1.0466 1.0466 0.9922 0.9922 0.4580 1.0220 0.8507 0.8507 0.6852 0.6852
0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36440.46010702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29226218
PAW double counting = 34909.01361640 -34239.42755783
entropy T*S EENTRO = -0.02038618
eigenvalues EBANDS = -2569.96554183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42181012 eV
energy without entropy = -444.40142394 energy(sigma->0) = -444.41501473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1844570E-04 (-0.2183163E-06)
number of electron 325.9999939 magnetization
augmentation part 9.1432735 magnetization
Broyden mixing:
rms(total) = 0.16505E-03 rms(broyden)= 0.16334E-03
rms(prec ) = 0.17665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
7.3318 3.5273 2.6836 2.3452 2.0144 1.0772 1.0772 1.3599 1.3599 1.0972
1.0972 0.3556 0.9788 0.9788 0.4580 0.9936 0.8687 0.8687 0.8970 0.6905
0.6905 0.6900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36440.46366453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29197677
PAW double counting = 34908.71951324 -34239.13344929
entropy T*S EENTRO = -0.02036332
eigenvalues EBANDS = -2569.96174558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42182857 eV
energy without entropy = -444.40146525 energy(sigma->0) = -444.41504079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4005757E-05 (-0.4127670E-07)
number of electron 325.9999939 magnetization
augmentation part 9.1432735 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26402994
-Hartree energ DENC = -36440.47002753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29221795
PAW double counting = 34908.97256215 -34239.38645757
entropy T*S EENTRO = -0.02035907
eigenvalues EBANDS = -2569.95567264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42183257 eV
energy without entropy = -444.40147350 energy(sigma->0) = -444.41504621
--------------------------------------------------------------------------------------------------------
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 -89.5839 2 -89.6327 3 -89.5846 4 -89.5973 5 -89.7246
6 -89.7447 7 -89.4580 8 -89.9279 9 -89.4634 10 -89.9205
11 -90.5464 12 -89.5575 13 -89.5983 14 -89.5591 15 -89.6373
16 -89.7221 17 -89.7225 18 -89.5727 19 -89.9191 20 -89.5757
21 -89.9282 22 -89.5818 23 -89.6396 24 -89.5829 25 -89.5972
26 -89.8701 27 -89.6988 28 -89.4390 29 -89.9295 30 -89.4442
31 -89.9195 32 -89.5604 33 -89.5976 34 -89.5613 35 -89.6428
36 -89.6805 37 -89.8561 38 -89.6002 39 -89.9190 40 -89.6009
41 -89.9278 42 -90.5297 43 -76.5706 44 -76.5953 45 -76.7215
46 -76.7266 47 -76.5259 48 -76.3409 49 -76.7266 50 -76.7229
51 -76.3161 52 -76.5414 53 -76.7198 54 -76.7241 55 -76.5553
56 -76.5629 57 -76.7256 58 -76.7204 59 -39.8138 60 -40.0277
61 -40.0606 62 -39.7555 63 -40.1960 64 -40.0585 65 -40.0314
66 -40.2035 67 -39.7262 68 -40.0317 69 -40.0588 70 -39.7195
71 -40.0605 72 -40.0281 73 -38.6139 74 -68.4524 75 -80.9191
76 -80.5916 77 -80.5947 78 -80.9581 79 -79.9835 80 -79.7450
E-fermi : -0.5424 XC(G=0): -5.5627 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6300 2.00000
4 -24.6214 2.00000
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134 -3.2122 2.00000
135 -3.1995 2.00000
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160 -1.1972 2.00004
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163 -0.4681 0.41663
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180 1.8099 -0.00000
181 1.9408 -0.00000
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183 2.3133 -0.00000
184 2.3194 -0.00000
185 2.3961 -0.00000
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190 2.6901 -0.00000
191 2.6989 -0.00000
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200 3.4109 -0.00000
201 3.4178 -0.00000
202 3.4233 -0.00000
203 3.4504 -0.00000
204 3.4563 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2490 2.00000
2 -25.2254 2.00000
3 -24.6294 2.00000
4 -24.6210 2.00000
5 -24.1627 2.00000
6 -21.3051 2.00000
7 -21.3037 2.00000
8 -21.2723 2.00000
9 -21.2707 2.00000
10 -21.1967 2.00000
11 -21.1781 2.00000
12 -20.9283 2.00000
13 -20.7036 2.00000
14 -20.6529 2.00000
15 -20.6109 2.00000
16 -20.6094 2.00000
17 -20.5836 2.00000
18 -20.5705 2.00000
19 -20.5687 2.00000
20 -20.5589 2.00000
21 -20.3942 2.00000
22 -20.3591 2.00000
23 -16.4808 2.00000
24 -11.5857 2.00000
25 -11.5715 2.00000
26 -10.9949 2.00000
27 -10.9437 2.00000
28 -10.7820 2.00000
29 -10.6869 2.00000
30 -10.5838 2.00000
31 -10.5656 2.00000
32 -10.5402 2.00000
33 -10.4037 2.00000
34 -10.3402 2.00000
35 -10.2636 2.00000
36 -10.1267 2.00000
37 -10.0649 2.00000
38 -10.0317 2.00000
39 -9.9927 2.00000
40 -9.5989 2.00000
41 -9.5707 2.00000
42 -9.4311 2.00000
43 -9.3748 2.00000
44 -9.3027 2.00000
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46 -9.1406 2.00000
47 -9.1380 2.00000
48 -9.1001 2.00000
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50 -8.5860 2.00000
51 -8.4629 2.00000
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54 -8.2001 2.00000
55 -8.1199 2.00000
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66 -7.1258 2.00000
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69 -6.8790 2.00000
70 -6.6227 2.00000
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74 -6.4006 2.00000
75 -6.2968 2.00000
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77 -5.9668 2.00000
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81 -5.7512 2.00000
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85 -5.6035 2.00000
86 -5.5041 2.00000
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88 -5.4151 2.00000
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91 -5.2030 2.00000
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93 -5.1224 2.00000
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95 -5.1045 2.00000
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98 -4.9259 2.00000
99 -4.8959 2.00000
100 -4.8438 2.00000
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102 -4.7575 2.00000
103 -4.7346 2.00000
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107 -4.5689 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 -24.6296 2.00000
4 -24.6213 2.00000
5 -24.1632 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27731.61172-33120.63366 27113.22045 51.64188 -49.69823 -155.25775
Hartree 32143.13645-26852.29745 31149.64045 46.09725 -50.78501 -97.68445
E(xc) -1327.79579 -1329.45183 -1327.27642 0.03647 0.04517 -0.21290
Local -64117.07859 55693.50709-62495.87986 -107.37328 101.40910 227.89763
n-local 898.57901 907.23637 907.99464 -1.47756 0.06273 -0.09303
augment -27.50304 -17.23794 -25.03578 0.43721 0.14163 5.44933
Kinetic 4551.34822 4555.66365 4512.88262 10.37508 -1.54046 18.44527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1453637 -18.6571034 -19.8972375 -0.2629504 -0.3650651 -1.4559126
in kB -2.3960034 -14.2121827 -15.1568638 -0.2003043 -0.2780910 -1.1090519
external PRESSURE = -10.5883500 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.105E-04 0.634E-04 0.306E-04
0.988E+01 -.140E+03 -.778E+01 -.104E+02 0.147E+03 0.819E+01 0.499E+00 -.665E+01 -.400E+00 0.105E-04 -.456E-04 0.182E-04
0.831E+01 -.488E+03 -.742E+01 -.815E+01 0.485E+03 0.738E+01 -.159E+00 0.300E+01 0.242E-01 0.359E-04 -.174E-03 0.157E-04
-.207E+03 -.746E+03 -.511E+02 0.248E+03 0.759E+03 0.445E+02 -.411E+02 -.133E+02 0.655E+01 -.846E-04 -.154E-03 -.197E-03
-.535E+02 -.772E+03 0.323E+03 0.642E+02 0.791E+03 -.366E+03 -.106E+02 -.186E+02 0.429E+02 0.227E-03 -.178E-03 0.344E-03
0.510E+02 -.779E+03 -.325E+03 -.609E+02 0.797E+03 0.368E+03 0.990E+01 -.185E+02 -.431E+02 -.320E-04 0.582E-04 -.328E-03
0.204E+03 -.745E+03 0.563E+02 -.245E+03 0.757E+03 -.510E+02 0.408E+02 -.128E+02 -.526E+01 0.668E-04 -.319E-03 0.343E-03
0.194E+03 -.699E+03 -.191E+03 -.205E+03 0.705E+03 0.202E+03 0.120E+02 -.571E+01 -.113E+02 0.529E-04 0.292E-03 0.573E-03
-.206E+03 -.678E+03 0.209E+03 0.218E+03 0.681E+03 -.220E+03 -.122E+02 -.279E+01 0.114E+02 0.323E-04 0.220E-03 0.926E-04
-----------------------------------------------------------------------------------------------
-.752E+02 0.134E+01 0.773E+00 0.568E-13 0.455E-12 0.227E-12 0.752E+02 -.136E+01 -.782E+00 0.693E-03 -.408E-02 0.880E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49735 7.76682 0.68759 0.001203 0.005671 -0.003207
6.49882 9.75206 4.82036 -0.002266 0.003733 0.000430
0.74886 7.76761 2.09376 0.001552 0.004396 0.006681
0.75083 9.69921 3.44710 -0.003178 0.003120 0.000891
6.54006 13.69326 4.71361 0.001096 -0.009323 0.002407
0.79056 13.60481 3.34674 -0.005477 -0.015679 -0.002453
6.51034 11.60300 0.70169 0.007534 -0.002214 0.000428
6.46993 5.79619 4.78985 0.001394 0.002133 -0.001591
0.75952 11.60560 2.09325 -0.006811 -0.010123 -0.002550
0.72290 5.77967 3.40525 0.000579 0.001062 0.004047
2.64838 16.64189 5.64776 -0.035927 -0.021111 0.025111
6.49663 7.78335 6.11504 0.001688 0.001973 -0.002462
6.50655 9.70175 10.17631 0.002558 0.008762 0.004061
0.75041 7.78584 7.51112 0.003032 0.004053 0.004674
0.75835 9.75934 8.80073 -0.001423 -0.001818 -0.003967
6.51266 13.59799 10.28120 -0.001336 -0.014384 0.007209
0.75645 13.69403 8.91276 -0.000987 -0.068157 0.048429
6.51172 11.74883 6.10358 -0.002479 -0.004799 -0.015734
6.46957 5.77729 10.21656 0.000931 0.000754 -0.004206
0.75616 11.75473 7.51263 -0.001932 -0.008322 0.013047
0.72243 5.79645 8.83204 0.001165 0.003770 -0.000271
2.66436 7.76559 0.68814 -0.000154 0.001166 -0.003242
2.66895 9.74986 4.81761 0.002513 -0.011644 -0.007120
4.58066 7.76434 2.09166 0.001987 0.005430 0.007219
4.58556 9.69558 3.44362 0.000587 0.008683 -0.001781
2.72422 13.64767 4.69077 -0.005283 0.025445 0.015517
4.63964 13.59742 3.32900 -0.000610 -0.005753 0.007305
2.67180 11.59641 0.71128 0.000825 -0.007279 0.005444
2.63960 5.79443 4.78946 0.001803 0.003275 -0.001765
4.59644 11.59901 2.08391 0.009800 -0.005180 -0.009411
4.55484 5.77717 3.40336 0.001609 0.002554 0.001706
2.66682 7.78200 6.11447 -0.001516 -0.001272 -0.003181
2.67048 9.70072 10.17901 -0.000801 0.001276 0.004066
4.58167 7.78579 7.51350 0.001275 -0.003336 0.000654
4.58818 9.75606 8.80658 0.002429 -0.006818 0.000496
2.66119 13.58805 10.29739 0.010734 -0.011161 -0.008048
4.57351 13.64501 8.93874 0.011908 -0.019569 0.002835
2.67462 11.73719 6.11158 -0.000794 -0.020972 -0.011284
2.63701 5.77601 10.21753 0.000948 0.001629 -0.002990
4.59414 11.74053 7.50598 0.002037 -0.005923 0.019946
4.55333 5.79635 8.83334 0.001597 0.001814 -0.000546
4.62776 16.66084 8.03153 -0.039592 0.002438 -0.010128
2.78167 15.02045 5.61450 -0.008150 0.021347 -0.016161
0.85378 14.93147 2.30857 -0.001107 0.002045 0.000905
2.55567 4.49918 5.86908 0.001897 0.002972 -0.000018
0.63833 4.47144 2.34105 0.001313 0.001438 -0.000146
2.76605 14.90694 0.49975 0.002027 0.007723 0.008378
0.86208 15.10092 8.04532 -0.171092 0.178261 -0.031928
2.55373 4.46849 0.44516 0.001530 -0.000093 -0.000344
0.63979 4.50454 7.74820 0.002020 0.000732 0.000068
6.45919 15.08693 5.60868 -0.018545 -0.006395 0.002339
4.70189 14.91418 2.28321 0.004689 0.004810 0.001479
6.38664 4.50239 5.87112 0.001501 -0.000083 -0.000757
4.47101 4.46811 2.34015 0.000840 0.000970 -0.000191
6.60417 14.92329 0.48061 0.004771 0.014989 0.004103
4.53576 15.03821 8.05084 -0.003181 0.009217 -0.000866
6.38704 4.47033 0.44481 0.000864 0.000279 -0.000306
4.47085 4.50503 7.74900 0.001900 -0.000316 0.000167
0.08929 15.01922 1.65496 -0.004543 0.009102 -0.002358
7.14758 4.41988 6.52322 0.002502 -0.002057 -0.000323
1.39696 4.38406 1.68879 0.002565 -0.001120 -0.001248
2.00293 15.02262 1.14978 -0.004207 0.006197 0.005735
0.11521 15.73860 8.02585 0.121088 -0.105551 0.002038
7.14506 4.38570 1.09833 0.002453 -0.001711 0.000232
1.40107 4.42036 7.09692 0.002045 -0.001361 -0.000297
7.20166 15.72461 5.61399 0.012268 0.021831 -0.010471
3.92661 15.01463 1.64282 -0.002252 0.006797 0.001085
3.31602 4.41637 6.52161 0.002662 -0.000077 0.000112
5.22919 4.38215 1.68719 0.002255 -0.001091 -0.000717
5.83849 15.02473 1.13492 -0.001815 0.001376 -0.006591
3.31252 4.38221 1.09745 0.002639 -0.001106 0.000632
5.23222 4.42212 7.09754 0.002580 -0.002100 -0.000753
3.50913 18.35927 6.93781 -0.007956 -0.074076 0.011080
3.58912 17.32016 6.87449 -0.001097 0.061622 -0.016617
6.18612 17.02454 7.81941 0.030306 -0.015400 -0.026844
2.99391 17.22868 4.20431 0.043456 -0.001264 -0.016615
4.30863 17.25018 9.48012 -0.010412 -0.013156 0.049608
1.07608 16.98314 5.81496 -0.013205 -0.026405 -0.013263
3.24503 20.09648 7.22013 0.042902 0.000456 -0.042839
4.43630 20.14914 6.11271 -0.007733 0.062897 0.015024
-----------------------------------------------------------------------------------
total drift: -0.045366 -0.027860 -0.007831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4218325712 eV
energy without entropy= -444.4014734964 energy(sigma->0) = -444.41504621
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.939 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.151 1.789
17 0.705 0.926 0.164 1.795
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.919 0.165 1.787
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.772
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.931 0.152 1.792
37 0.704 0.919 0.166 1.789
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.070
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
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 4.192
48 1.245 2.939 0.010 4.194
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.978 0.005 4.218
57 1.247 2.931 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 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
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 0.144 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.231
79 1.503 3.555 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.22
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 757.513
User time (sec): 755.742
System time (sec): 1.772
Elapsed time (sec): 757.571
Maximum memory used (kb): 1592652.
Average memory used (kb): N/A
Minor page faults: 171035
Major page faults: 0
Voluntary context switches: 8019