iterations/neb0_image08_iter59_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 21:24:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 23 2.36 2 2.36 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.355 0.662 0.516- 76 1.62 43 1.69 80 1.70 74 1.75 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.37 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.386 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.434- 43 1.62 27 2.38 6 2.38 38 2.39
27 0.611 0.539 0.307- 52 1.68 30 2.36 26 2.38 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.561- 23 2.36 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.37 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.749- 75 1.60 77 1.60 56 1.66 74 1.70
43 0.363 0.595 0.519- 26 1.62 11 1.69
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.127 0.603 0.777- 63 0.99 17 1.62
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 0.870 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.595 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.623 0.521- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.755 0.662- 79 0.93
74 0.435 0.689 0.653- 42 1.70 11 1.75
75 0.782 0.680 0.716- 42 1.60
76 0.275 0.682 0.385- 11 1.62
77 0.553 0.678 0.889- 42 1.60
78 0.140 0.662 0.573- 11 1.76
79 0.436 0.792 0.659- 73 0.93
80 0.560 0.675 0.464- 11 1.70
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)
0.849468660 0.307612330 0.062890170
0.849843790 0.385165800 0.444607930
0.099536760 0.307411630 0.192961920
0.099980550 0.383469510 0.318375850
0.859984430 0.541756210 0.438788540
0.105461400 0.538412640 0.306399080
0.851467920 0.458607740 0.065767650
0.845556940 0.229717560 0.442279980
0.100749200 0.458918060 0.194713950
0.095474630 0.228960520 0.313803340
0.354587510 0.662006190 0.515636000
0.849692060 0.307949970 0.564965770
0.850321200 0.384141740 0.938553530
0.099918320 0.309232800 0.694148420
0.100452980 0.387840070 0.811922370
0.850529090 0.537426980 0.951193430
0.102174850 0.543120980 0.823363630
0.850887860 0.464092800 0.561817520
0.845633310 0.228971900 0.942677180
0.100595360 0.466894820 0.691963090
0.095872090 0.230177130 0.814770720
0.349154010 0.307554470 0.062764620
0.349378780 0.386347790 0.445181930
0.599049200 0.307763260 0.192956410
0.599455310 0.383849490 0.318690010
0.357771620 0.542325750 0.434352050
0.610703290 0.539247490 0.307488950
0.351821660 0.458269330 0.067818860
0.345430660 0.229905060 0.442132760
0.603357350 0.459390350 0.194892750
0.595499660 0.229262010 0.313879300
0.349140000 0.308560190 0.564016000
0.349858050 0.384154810 0.939386450
0.598966880 0.308419880 0.693565850
0.599619080 0.386522540 0.812368450
0.351612100 0.536534930 0.953519280
0.598965210 0.540711650 0.821733640
0.350195760 0.465342870 0.561429900
0.345770650 0.228949840 0.942806150
0.599942690 0.464836400 0.691646440
0.595529880 0.229677570 0.814573480
0.587861680 0.661854420 0.748582330
0.362741250 0.595155640 0.519277510
0.111927020 0.589616510 0.208889450
0.334689490 0.178451830 0.540713040
0.084358670 0.177259500 0.215951850
0.364248890 0.588770920 0.047459330
0.126849880 0.603310260 0.777242680
0.334475850 0.177426420 0.041102710
0.084642880 0.179487130 0.714088530
0.870245190 0.591292910 0.535732750
0.616385490 0.590868830 0.210720660
0.834407360 0.178304470 0.540947920
0.584648240 0.177632330 0.215799320
0.860751070 0.589774860 0.045073780
0.594643300 0.596471800 0.746480160
0.834566240 0.177412670 0.040907850
0.584628510 0.178793190 0.714462970
0.011241370 0.593640310 0.149438200
0.933542070 0.175077870 0.601168330
0.183291210 0.173692560 0.155798030
0.263455420 0.594248890 0.106255980
0.090657260 0.623672360 0.703121730
0.933533960 0.173812310 0.101020400
0.184114970 0.175718960 0.654295960
0.941721680 0.623289800 0.521030680
0.513824760 0.595055880 0.152832080
0.433823010 0.174775380 0.600745530
0.683644700 0.174067050 0.155680270
0.761052770 0.594755660 0.105436920
0.433474580 0.173919560 0.101230920
0.683910430 0.175288590 0.654417350
0.431449450 0.754847490 0.662007990
0.434985040 0.688500760 0.653268220
0.782198910 0.680286990 0.716231330
0.275462870 0.681649670 0.384547050
0.553044570 0.677970420 0.889482430
0.140275080 0.662286440 0.573456310
0.436250930 0.791627140 0.658579440
0.559605920 0.674853500 0.463970000
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)
0.84946866 0.30761233 0.06289017
0.84984379 0.38516580 0.44460793
0.09953676 0.30741163 0.19296192
0.09998055 0.38346951 0.31837585
0.85998443 0.54175621 0.43878854
0.10546140 0.53841264 0.30639908
0.85146792 0.45860774 0.06576765
0.84555694 0.22971756 0.44227998
0.10074920 0.45891806 0.19471395
0.09547463 0.22896052 0.31380334
0.35458751 0.66200619 0.51563600
0.84969206 0.30794997 0.56496577
0.85032120 0.38414174 0.93855353
0.09991832 0.30923280 0.69414842
0.10045298 0.38784007 0.81192237
0.85052909 0.53742698 0.95119343
0.10217485 0.54312098 0.82336363
0.85088786 0.46409280 0.56181752
0.84563331 0.22897190 0.94267718
0.10059536 0.46689482 0.69196309
0.09587209 0.23017713 0.81477072
0.34915401 0.30755447 0.06276462
0.34937878 0.38634779 0.44518193
0.59904920 0.30776326 0.19295641
0.59945531 0.38384949 0.31869001
0.35777162 0.54232575 0.43435205
0.61070329 0.53924749 0.30748895
0.35182166 0.45826933 0.06781886
0.34543066 0.22990506 0.44213276
0.60335735 0.45939035 0.19489275
0.59549966 0.22926201 0.31387930
0.34914000 0.30856019 0.56401600
0.34985805 0.38415481 0.93938645
0.59896688 0.30841988 0.69356585
0.59961908 0.38652254 0.81236845
0.35161210 0.53653493 0.95351928
0.59896521 0.54071165 0.82173364
0.35019576 0.46534287 0.56142990
0.34577065 0.22894984 0.94280615
0.59994269 0.46483640 0.69164644
0.59552988 0.22967757 0.81457348
0.58786168 0.66185442 0.74858233
0.36274125 0.59515564 0.51927751
0.11192702 0.58961651 0.20888945
0.33468949 0.17845183 0.54071304
0.08435867 0.17725950 0.21595185
0.36424889 0.58877092 0.04745933
0.12684988 0.60331026 0.77724268
0.33447585 0.17742642 0.04110271
0.08464288 0.17948713 0.71408853
0.87024519 0.59129291 0.53573275
0.61638549 0.59086883 0.21072066
0.83440736 0.17830447 0.54094792
0.58464824 0.17763233 0.21579932
0.86075107 0.58977486 0.04507378
0.59464330 0.59647180 0.74648016
0.83456624 0.17741267 0.04090785
0.58462851 0.17879319 0.71446297
0.01124137 0.59364031 0.14943820
0.93354207 0.17507787 0.60116833
0.18329121 0.17369256 0.15579803
0.26345542 0.59424889 0.10625598
0.09065726 0.62367236 0.70312173
0.93353396 0.17381231 0.10102040
0.18411497 0.17571896 0.65429596
0.94172168 0.62328980 0.52103068
0.51382476 0.59505588 0.15283208
0.43382301 0.17477538 0.60074553
0.68364470 0.17406705 0.15568027
0.76105277 0.59475566 0.10543692
0.43347458 0.17391956 0.10123092
0.68391043 0.17528859 0.65441735
0.43144945 0.75484749 0.66200799
0.43498504 0.68850076 0.65326822
0.78219891 0.68028699 0.71623133
0.27546287 0.68164967 0.38454705
0.55304457 0.67797042 0.88948243
0.14027508 0.66228644 0.57345631
0.43625093 0.79162714 0.65857944
0.55960592 0.67485350 0.46397000
position of ions in cartesian coordinates (Angst):
6.50956329 7.79065139 0.68155712
6.51243795 9.75478608 4.81833174
0.76276015 7.78556842 2.09117850
0.76616095 9.71182550 3.45032186
6.59014669 13.72062613 4.75526549
0.80816125 13.63594620 3.32052649
6.52488382 11.61479134 0.71274112
6.47958739 5.81787287 4.79310314
0.77205119 11.62265057 2.11016570
0.73163164 5.79869992 3.40076838
2.71723955 16.76610117 5.58808140
6.51127522 7.79920253 6.12268094
6.51609639 9.72885054 10.17134863
0.76568408 7.83169174 7.52266691
0.76978123 9.82251518 8.79901382
6.51768947 13.61098318 10.30833051
0.78297609 13.75519056 8.92300573
6.52043876 11.75370707 6.08856254
6.48017262 5.79898813 10.21603770
0.77087230 11.82467159 7.49898392
0.73467741 5.82951203 8.82988213
2.67560209 7.78918602 0.68019651
2.67732453 9.78472140 4.82455232
4.59057392 7.79447388 2.09111878
4.59368599 9.72144895 3.45372650
2.74163970 13.73505041 4.70718610
4.67988038 13.65708978 3.33233770
2.69604456 11.60622071 0.73497062
2.64706969 5.82262153 4.79150767
4.62358771 11.63461188 2.11210340
4.56337344 5.80633552 3.40159158
2.67549473 7.81465708 6.11238804
2.68099722 9.72918155 10.18037520
4.58994310 7.81110356 7.51635344
4.59494097 9.78914715 8.80384811
2.69443868 13.58839094 10.33353635
4.58993030 13.69417139 8.90534111
2.68358513 11.78536659 6.08436180
2.64967507 5.79842944 10.21743538
4.59742083 11.77253963 7.49555230
4.56360502 5.81686007 8.82774459
4.50484284 16.76225741 8.11258134
2.77972247 15.07303077 5.62754539
0.85770795 14.93274566 2.26378928
2.56475903 4.51950674 5.85984780
0.64644892 4.48930955 2.34032635
2.79127567 14.91133007 0.51432910
0.97206332 15.27955631 8.42318101
2.56312189 4.49353700 0.44544075
0.64862685 4.54572695 7.73876306
6.66877592 14.97520250 5.80587510
4.72342365 14.96446216 2.28363458
6.39414704 4.51577467 5.86239326
4.48021793 4.49875192 2.33867334
6.59602152 14.93675606 0.48847627
4.55681107 15.10636410 8.08979958
6.39536455 4.49318876 0.44332901
4.48006673 4.52815209 7.74282097
0.08614374 15.03465322 1.61950063
7.15382624 4.43405715 6.51501750
1.40457887 4.39897251 1.68842376
2.01888523 15.05006624 1.15152368
0.69471565 15.79525092 7.61991300
7.15376409 4.40200533 1.09478434
1.41089143 4.45029352 7.09077544
7.21650741 15.78556213 5.64654495
3.93749052 15.07050423 1.65628099
3.32442911 4.42639623 6.51043550
5.23883770 4.40845692 1.68714756
5.83202348 15.06290080 1.14264732
3.32175905 4.40472156 1.09706580
5.24087402 4.43939389 7.09209097
3.30624028 19.11741850 7.17435271
3.33333386 17.43710795 7.07963755
5.99406847 17.22908437 7.76198514
2.11089952 17.26359587 4.16743636
4.23803584 17.17041445 9.63955236
1.07494197 16.77319884 6.21469513
3.34303450 20.04890727 7.13719662
4.28831613 17.09147471 5.02816352
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2352
Maximum index for augmentation-charges 4217 (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) : 0.2103021E+04 (-0.1160353E+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 = 23810.91030529
-Hartree energ DENC = -37985.08301227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12298088
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01392692
eigenvalues EBANDS = -533.03062300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.02093071 eV
energy without entropy = 2103.00700379 energy(sigma->0) = 2103.01628840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2244836E+04 (-0.2154741E+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 = 23810.91030529
-Hartree energ DENC = -37985.08301227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12298088
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01932150
eigenvalues EBANDS = -2777.87249179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.81554351 eV
energy without entropy = -141.83486501 energy(sigma->0) = -141.82198401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3243212E+03 (-0.3210041E+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 = 23810.91030529
-Hartree energ DENC = -37985.08301227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12298088
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02339455
eigenvalues EBANDS = -3102.15095662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.13672438 eV
energy without entropy = -466.11332983 energy(sigma->0) = -466.12892620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1280687E+02 (-0.1275373E+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 = 23810.91030529
-Hartree energ DENC = -37985.08301227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12298088
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02617462
eigenvalues EBANDS = -3114.95504343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.94359127 eV
energy without entropy = -478.91741665 energy(sigma->0) = -478.93486639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4710790E+00 (-0.4708553E+00)
number of electron 326.0000252 magnetization
augmentation part 12.2217875 magnetization
Broyden mixing:
rms(total) = 0.42714E+01 rms(broyden)= 0.42680E+01
rms(prec ) = 0.44580E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -37985.08301227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12298088
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02626152
eigenvalues EBANDS = -3115.42603549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.41467022 eV
energy without entropy = -479.38840870 energy(sigma->0) = -479.40591638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3187510E+02 (-0.1438324E+02)
number of electron 326.0000222 magnetization
augmentation part 9.4468182 magnetization
Broyden mixing:
rms(total) = 0.27065E+01 rms(broyden)= 0.27046E+01
rms(prec ) = 0.27654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38392.35579063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44818736
PAW double counting = 19889.13347034 -19220.19325308
entropy T*S EENTRO = 0.01862314
eigenvalues EBANDS = -2696.38299002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.53957338 eV
energy without entropy = -447.55819652 energy(sigma->0) = -447.54578110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8511076E+00 (-0.6044747E+01)
number of electron 326.0000229 magnetization
augmentation part 9.1247450 magnetization
Broyden mixing:
rms(total) = 0.13674E+01 rms(broyden)= 0.13657E+01
rms(prec ) = 0.14368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
1.1972 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38446.14920161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.47642609
PAW double counting = 26833.16592173 -26164.26278705
entropy T*S EENTRO = -0.01565158
eigenvalues EBANDS = -2647.39756808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.39068100 eV
energy without entropy = -448.37502942 energy(sigma->0) = -448.38546381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.1550180E+01 (-0.8621703E+00)
number of electron 326.0000220 magnetization
augmentation part 9.0247443 magnetization
Broyden mixing:
rms(total) = 0.10027E+01 rms(broyden)= 0.10003E+01
rms(prec ) = 0.10828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0181
1.2797 1.2797 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38453.92481738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.06323023
PAW double counting = 30776.29757330 -30107.01362363
entropy T*S EENTRO = 0.00531946
eigenvalues EBANDS = -2641.06036235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84050087 eV
energy without entropy = -446.84582033 energy(sigma->0) = -446.84227403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3528118E+00 (-0.1511887E+01)
number of electron 326.0000233 magnetization
augmentation part 9.4261127 magnetization
Broyden mixing:
rms(total) = 0.55406E+00 rms(broyden)= 0.54995E+00
rms(prec ) = 0.64109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.2144 0.9621 0.9621 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38470.99054471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.36613817
PAW double counting = 32809.33923137 -32139.87455404
entropy T*S EENTRO = -0.01371206
eigenvalues EBANDS = -2625.10642728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.48768905 eV
energy without entropy = -446.47397700 energy(sigma->0) = -446.48311837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.5054690E+00 (-0.8859877E-01)
number of electron 326.0000219 magnetization
augmentation part 9.1251344 magnetization
Broyden mixing:
rms(total) = 0.54788E+00 rms(broyden)= 0.54425E+00
rms(prec ) = 0.61693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
2.2723 1.0456 1.0456 0.7169 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38501.75712082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42509045
PAW double counting = 34904.05680834 -34234.81967259
entropy T*S EENTRO = -0.01483746
eigenvalues EBANDS = -2596.66466746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98222004 eV
energy without entropy = -445.96738258 energy(sigma->0) = -445.97727422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1502945E+00 (-0.3490938E+00)
number of electron 326.0000231 magnetization
augmentation part 9.3308345 magnetization
Broyden mixing:
rms(total) = 0.40493E+00 rms(broyden)= 0.40057E+00
rms(prec ) = 0.46782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
2.3053 1.3296 0.9519 0.9519 0.5186 0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38507.40180371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74061137
PAW double counting = 34952.84063826 -34283.51541684
entropy T*S EENTRO = -0.02527141
eigenvalues EBANDS = -2591.26286271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83192554 eV
energy without entropy = -445.80665413 energy(sigma->0) = -445.82350174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7024867E-01 (-0.1465627E+00)
number of electron 326.0000222 magnetization
augmentation part 9.1613549 magnetization
Broyden mixing:
rms(total) = 0.22969E+00 rms(broyden)= 0.22661E+00
rms(prec ) = 0.25562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
2.1337 1.8223 0.8989 0.8989 0.9592 0.5089 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38506.22158017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92798407
PAW double counting = 34943.58905846 -34274.24216931
entropy T*S EENTRO = -0.05269885
eigenvalues EBANDS = -2592.55445057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76167687 eV
energy without entropy = -445.70897802 energy(sigma->0) = -445.74411059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1246304E-01 (-0.6779956E-01)
number of electron 326.0000229 magnetization
augmentation part 9.2909155 magnetization
Broyden mixing:
rms(total) = 0.24040E+00 rms(broyden)= 0.23882E+00
rms(prec ) = 0.27812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.4168 2.4168 0.9098 0.9098 0.8694 0.8694 0.4604 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38505.63528706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83348789
PAW double counting = 34761.82217408 -34092.38030140
entropy T*S EENTRO = -0.06659053
eigenvalues EBANDS = -2593.13980239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77413991 eV
energy without entropy = -445.70754938 energy(sigma->0) = -445.75194307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3062846E-01 (-0.2877758E-01)
number of electron 326.0000225 magnetization
augmentation part 9.2127329 magnetization
Broyden mixing:
rms(total) = 0.64158E-01 rms(broyden)= 0.61323E-01
rms(prec ) = 0.70019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.6730 2.5027 1.1461 0.8875 0.8875 0.8681 0.8681 0.4473 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38505.18174085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92170269
PAW double counting = 34644.89127911 -33975.41818207
entropy T*S EENTRO = -0.07504840
eigenvalues EBANDS = -2593.67370142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74351145 eV
energy without entropy = -445.66846305 energy(sigma->0) = -445.71849532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5373478E-02 (-0.1199136E-02)
number of electron 326.0000225 magnetization
augmentation part 9.2235921 magnetization
Broyden mixing:
rms(total) = 0.45408E-01 rms(broyden)= 0.45346E-01
rms(prec ) = 0.51834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
2.7453 2.4813 1.2293 0.9241 0.9241 0.7967 0.7967 0.7426 0.4548 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38505.12701710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95987677
PAW double counting = 34600.33325703 -33930.83520476
entropy T*S EENTRO = -0.07665832
eigenvalues EBANDS = -2593.79531806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74888493 eV
energy without entropy = -445.67222661 energy(sigma->0) = -445.72333216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7391863E-04 (-0.3478309E-03)
number of electron 326.0000225 magnetization
augmentation part 9.2300226 magnetization
Broyden mixing:
rms(total) = 0.21664E-01 rms(broyden)= 0.21621E-01
rms(prec ) = 0.25289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.9252 2.4129 1.3818 0.9989 0.9989 0.8699 0.7715 0.7715 0.2898 0.4492
0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38505.54114906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98930365
PAW double counting = 34597.11420575 -33927.61897106
entropy T*S EENTRO = -0.07822281
eigenvalues EBANDS = -2593.40615698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74881101 eV
energy without entropy = -445.67058820 energy(sigma->0) = -445.72273674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1778399E-02 (-0.1860099E-03)
number of electron 326.0000226 magnetization
augmentation part 9.2340445 magnetization
Broyden mixing:
rms(total) = 0.12549E-01 rms(broyden)= 0.12293E-01
rms(prec ) = 0.15451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
2.9453 2.3136 2.3136 0.9185 0.9185 0.9349 0.9349 0.7805 0.7805 0.2899
0.4508 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38505.90471495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02016361
PAW double counting = 34595.47699701 -33925.98654497
entropy T*S EENTRO = -0.07993695
eigenvalues EBANDS = -2593.06873266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75058941 eV
energy without entropy = -445.67065246 energy(sigma->0) = -445.72394376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2425042E-02 (-0.3686448E-04)
number of electron 326.0000226 magnetization
augmentation part 9.2327712 magnetization
Broyden mixing:
rms(total) = 0.83643E-02 rms(broyden)= 0.83623E-02
rms(prec ) = 0.10587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
3.2542 2.5803 2.3082 0.9790 0.9790 1.1045 1.1045 0.7971 0.7971 0.8073
0.2899 0.4508 0.5976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38505.86416281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03212636
PAW double counting = 34601.07091574 -33931.58646093
entropy T*S EENTRO = -0.07985438
eigenvalues EBANDS = -2593.11775793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75301445 eV
energy without entropy = -445.67316007 energy(sigma->0) = -445.72639632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2412436E-02 (-0.7010219E-04)
number of electron 326.0000226 magnetization
augmentation part 9.2378471 magnetization
Broyden mixing:
rms(total) = 0.21330E-01 rms(broyden)= 0.21300E-01
rms(prec ) = 0.24925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
3.3028 2.4437 2.4437 1.1703 1.1703 0.9818 0.9818 0.7966 0.7966 0.2899
0.8579 0.4508 0.6922 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38505.41015700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01737214
PAW double counting = 34585.71986132 -33916.23389388
entropy T*S EENTRO = -0.08031197
eigenvalues EBANDS = -2593.56047699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75542689 eV
energy without entropy = -445.67511491 energy(sigma->0) = -445.72865623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.9000384E-03 (-0.6588803E-04)
number of electron 326.0000225 magnetization
augmentation part 9.2290371 magnetization
Broyden mixing:
rms(total) = 0.14331E-01 rms(broyden)= 0.14093E-01
rms(prec ) = 0.16234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
3.9656 2.5053 2.2252 2.2252 0.9850 0.9850 1.0562 1.0562 0.7994 0.7994
0.2899 0.8473 0.4506 0.7112 0.6054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38505.27699691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02183700
PAW double counting = 34591.87563640 -33922.39094071
entropy T*S EENTRO = -0.07859095
eigenvalues EBANDS = -2593.69945124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75632692 eV
energy without entropy = -445.67773597 energy(sigma->0) = -445.73012994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1265244E-02 (-0.3112143E-04)
number of electron 326.0000225 magnetization
augmentation part 9.2322673 magnetization
Broyden mixing:
rms(total) = 0.40687E-02 rms(broyden)= 0.40550E-02
rms(prec ) = 0.45714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
4.3909 2.8299 2.4133 2.0335 1.1310 1.1310 1.0174 1.0174 0.2899 0.8045
0.8045 0.8155 0.8155 0.4505 0.6114 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38504.99158598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01476602
PAW double counting = 34591.88632316 -33922.39769376
entropy T*S EENTRO = -0.07913279
eigenvalues EBANDS = -2593.98244831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75759217 eV
energy without entropy = -445.67845938 energy(sigma->0) = -445.73121457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3755883E-03 (-0.1125916E-04)
number of electron 326.0000225 magnetization
augmentation part 9.2328657 magnetization
Broyden mixing:
rms(total) = 0.14327E-02 rms(broyden)= 0.14022E-02
rms(prec ) = 0.15855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
5.4717 3.0016 2.4986 1.5455 1.5455 1.1384 0.9227 0.9227 0.9824 0.9824
0.7787 0.7787 0.2899 0.4505 0.6898 0.6497 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38505.02712526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01993735
PAW double counting = 34596.91020801 -33927.42301478
entropy T*S EENTRO = -0.07932368
eigenvalues EBANDS = -2593.95082890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75796776 eV
energy without entropy = -445.67864408 energy(sigma->0) = -445.73152653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2247720E-03 (-0.5905803E-05)
number of electron 326.0000225 magnetization
augmentation part 9.2321835 magnetization
Broyden mixing:
rms(total) = 0.15392E-02 rms(broyden)= 0.15330E-02
rms(prec ) = 0.16734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
6.3871 3.1545 2.3797 2.1551 1.0945 1.0945 1.1202 1.1202 0.9357 0.9357
0.7987 0.7987 0.2899 0.4505 0.7784 0.6876 0.6876 0.5998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38505.03050768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02285206
PAW double counting = 34599.41962440 -33929.93404629
entropy T*S EENTRO = -0.07938873
eigenvalues EBANDS = -2593.94890579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75819253 eV
energy without entropy = -445.67880380 energy(sigma->0) = -445.73172962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1336636E-03 (-0.3508618E-05)
number of electron 326.0000225 magnetization
augmentation part 9.2323693 magnetization
Broyden mixing:
rms(total) = 0.77106E-03 rms(broyden)= 0.76597E-03
rms(prec ) = 0.89649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
6.7354 3.1355 2.3505 2.0791 1.6209 1.0451 1.0451 1.0359 1.0359 0.9036
0.9036 0.2899 0.7747 0.7747 0.7813 0.7813 0.4505 0.5909 0.5909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38504.90806618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01713716
PAW double counting = 34597.14754615 -33927.66072037
entropy T*S EENTRO = -0.07932418
eigenvalues EBANDS = -2594.06707827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75832619 eV
energy without entropy = -445.67900202 energy(sigma->0) = -445.73188480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.6001993E-04 (-0.8104992E-06)
number of electron 326.0000225 magnetization
augmentation part 9.2320813 magnetization
Broyden mixing:
rms(total) = 0.17171E-02 rms(broyden)= 0.17139E-02
rms(prec ) = 0.19903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
7.1080 2.9879 2.4545 2.4545 1.6014 1.2143 1.0113 1.0113 1.0336 1.0336
0.9366 0.9366 0.2899 0.8002 0.8002 0.4505 0.7816 0.6664 0.6664 0.6003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38504.90149890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01806467
PAW double counting = 34596.33526540 -33926.84891531
entropy T*S EENTRO = -0.07926369
eigenvalues EBANDS = -2594.07421788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75838621 eV
energy without entropy = -445.67912252 energy(sigma->0) = -445.73196498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6179132E-04 (-0.3972720E-06)
number of electron 326.0000225 magnetization
augmentation part 9.2321336 magnetization
Broyden mixing:
rms(total) = 0.16111E-02 rms(broyden)= 0.16110E-02
rms(prec ) = 0.18614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
7.4299 3.1276 2.5978 2.5978 1.5185 1.5185 1.0173 1.0173 1.1126 0.9447
0.9447 0.9845 0.9845 0.2899 0.7892 0.7892 0.4505 0.7602 0.7602 0.6058
0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38504.86686483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01746383
PAW double counting = 34595.83512964 -33926.34823058
entropy T*S EENTRO = -0.07926202
eigenvalues EBANDS = -2594.10886355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75844800 eV
energy without entropy = -445.67918598 energy(sigma->0) = -445.73202733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3528521E-04 (-0.3159254E-06)
number of electron 326.0000225 magnetization
augmentation part 9.2326491 magnetization
Broyden mixing:
rms(total) = 0.31706E-03 rms(broyden)= 0.28252E-03
rms(prec ) = 0.32465E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
7.6149 3.0438 3.0438 2.5661 1.6412 1.6412 1.0649 1.0649 1.2862 0.2899
0.9499 0.9499 0.9827 0.9827 0.7965 0.7965 0.9043 0.4505 0.7557 0.7557
0.6036 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38504.85086718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01733186
PAW double counting = 34595.91828577 -33926.43121172
entropy T*S EENTRO = -0.07935805
eigenvalues EBANDS = -2594.12484346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75848329 eV
energy without entropy = -445.67912524 energy(sigma->0) = -445.73203061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1995881E-04 (-0.2107452E-06)
number of electron 326.0000225 magnetization
augmentation part 9.2328659 magnetization
Broyden mixing:
rms(total) = 0.10344E-02 rms(broyden)= 0.10304E-02
rms(prec ) = 0.11862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
7.7220 3.4277 2.9589 2.3214 2.2347 1.0964 1.0964 1.2597 1.2597 1.0846
1.0846 0.9405 0.9405 0.2899 0.9326 0.9326 0.7881 0.7881 0.4505 0.7586
0.7586 0.6060 0.6060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38504.84123010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01747086
PAW double counting = 34595.90279031 -33926.41586109
entropy T*S EENTRO = -0.07940321
eigenvalues EBANDS = -2594.13444951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75850325 eV
energy without entropy = -445.67910004 energy(sigma->0) = -445.73203551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6552389E-05 (-0.8139900E-07)
number of electron 326.0000225 magnetization
augmentation part 9.2328659 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23810.91030529
-Hartree energ DENC = -38504.83324849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01762447
PAW double counting = 34596.21794497 -33926.73122633
entropy T*S EENTRO = -0.07935872
eigenvalues EBANDS = -2594.14242519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75850980 eV
energy without entropy = -445.67915108 energy(sigma->0) = -445.73205689
--------------------------------------------------------------------------------------------------------
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 -89.9077 2 -89.9133 3 -89.9016 4 -89.8892 5 -90.0590
6 -90.0789 7 -89.7703 8 -90.2461 9 -89.7750 10 -90.2379
11 -89.8175 12 -89.8636 13 -89.9020 14 -89.8866 15 -89.9723
16 -90.1112 17 -90.0767 18 -89.8934 19 -90.2372 20 -89.9326
21 -90.2504 22 -89.8983 23 -89.9310 24 -89.9058 25 -89.8879
26 -90.0222 27 -90.0987 28 -89.7512 29 -90.2516 30 -89.7784
31 -90.2390 32 -89.8757 33 -89.9031 34 -89.8773 35 -89.9540
36 -90.0687 37 -90.1938 38 -89.8961 39 -90.2305 40 -89.9325
41 -90.2463 42 -90.1178 43 -76.0824 44 -76.7948 45 -77.0253
46 -77.0236 47 -76.7458 48 -76.3266 49 -77.0210 50 -77.0291
51 -76.4277 52 -76.7971 53 -77.0139 54 -77.0224 55 -76.7908
56 -76.4955 57 -77.0269 58 -77.0189 59 -39.9738 60 -40.3312
61 -40.3590 62 -39.9177 63 -39.6546 64 -40.3619 65 -40.3354
66 -39.9429 67 -39.9493 68 -40.3426 69 -40.3575 70 -39.9078
71 -40.3564 72 -40.3284 73 -38.3164 74 -68.0824 75 -80.2986
76 -79.4070 77 -80.3099 78 -79.5451 79 -78.0387 80 -79.2723
E-fermi : -0.9240 XC(G=0): -5.5322 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2195 2.00000
3 -24.0017 2.00000
4 -23.2758 2.00000
5 -22.9250 2.00000
6 -22.5399 2.00000
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133 -3.3562 2.00000
134 -3.2826 2.00000
135 -3.2202 2.00000
136 -3.1961 2.00000
137 -2.9381 2.00000
138 -2.6620 2.00000
139 -2.6471 2.00000
140 -2.5884 2.00000
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142 -2.3906 2.00000
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144 -2.3654 2.00000
145 -2.3392 2.00000
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149 -2.2382 2.00000
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156 -1.8801 2.00000
157 -1.8185 2.00000
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160 -1.4891 2.00048
161 -1.0853 1.98345
162 -0.9720 1.39425
163 -0.9300 1.05098
164 -0.6385 -0.06147
165 0.2658 -0.00000
166 0.5857 -0.00000
167 0.5937 -0.00000
168 0.6529 -0.00000
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175 1.0067 -0.00000
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177 1.1739 -0.00000
178 1.3178 -0.00000
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180 1.5725 -0.00000
181 1.6604 -0.00000
182 1.6757 -0.00000
183 2.0194 -0.00000
184 2.0303 -0.00000
185 2.0879 -0.00000
186 2.1676 -0.00000
187 2.2293 -0.00000
188 2.2597 -0.00000
189 2.3570 -0.00000
190 2.3893 -0.00000
191 2.4168 -0.00000
192 2.4414 -0.00000
193 2.4870 -0.00000
194 2.5326 -0.00000
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196 2.7577 -0.00000
197 2.7641 -0.00000
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199 2.9424 -0.00000
200 3.0486 -0.00000
201 3.1127 -0.00000
202 3.1317 -0.00000
203 3.1419 -0.00000
204 3.1722 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2186 2.00000
3 -24.0015 2.00000
4 -23.2767 2.00000
5 -22.9230 2.00000
6 -22.5389 2.00000
7 -21.6062 2.00000
8 -21.6038 2.00000
9 -21.5729 2.00000
10 -21.5708 2.00000
11 -21.4653 2.00000
12 -21.4349 2.00000
13 -20.9138 2.00000
14 -20.9119 2.00000
15 -20.8748 2.00000
16 -20.8717 2.00000
17 -20.6709 2.00000
18 -20.6179 2.00000
19 -20.6098 2.00000
20 -20.5039 2.00000
21 -20.4713 2.00000
22 -20.0494 2.00000
23 -14.8401 2.00000
24 -11.8750 2.00000
25 -11.8741 2.00000
26 -11.2349 2.00000
27 -11.2250 2.00000
28 -10.9912 2.00000
29 -10.9850 2.00000
30 -10.8713 2.00000
31 -10.8655 2.00000
32 -10.6955 2.00000
33 -10.6676 2.00000
34 -10.5488 2.00000
35 -10.5257 2.00000
36 -10.3428 2.00000
37 -10.3347 2.00000
38 -10.3068 2.00000
39 -10.2886 2.00000
40 -9.7413 2.00000
41 -9.7163 2.00000
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45 -9.4488 2.00000
46 -9.4433 2.00000
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48 -9.3086 2.00000
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50 -8.7090 2.00000
51 -8.6773 2.00000
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144 -2.9017 2.00000
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147 -2.3820 2.00000
148 -2.3806 2.00000
149 -2.2646 2.00000
150 -2.2599 2.00000
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152 -2.2070 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 -24.0012 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 29951.96214-35752.33415 29611.21648 121.28296 2.37276 67.85915
Hartree 34363.50763-29390.09740 33531.33896 47.74596 30.94458 52.53247
E(xc) -1328.15468 -1329.80362 -1327.52163 0.31716 -0.20302 -0.07299
Local -68573.89536 60879.12614-67366.07039 -165.85358 -44.35244 -123.91467
n-local 889.62926 906.97937 907.90726 -0.48165 0.09647 3.36494
augment -22.39359 -20.77362 -23.88103 -0.56939 0.69535 0.60215
Kinetic 4567.21341 4544.88306 4504.25230 -3.75900 10.30732 -1.60268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5745372 -17.4635742 -18.2014002 -1.3175328 -0.1389752 -1.2316312
in kB -5.7699582 -13.3030033 -13.8650475 -1.0036401 -0.1058654 -0.9382039
external PRESSURE = -10.9793363 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
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.303E+02 0.466E+02 -.111E+03 -.349E+02 -.529E+01 0.899E+00 0.464E+01 -.243E-05 0.262E-03 0.209E-04
-.230E+02 -.128E+03 0.305E+02 0.271E+02 0.134E+03 -.314E+02 -.421E+01 -.647E+01 0.102E+01 -.118E-04 -.542E-03 -.598E-04
0.384E+02 -.835E+02 0.291E+02 -.437E+02 0.845E+02 -.334E+02 0.523E+01 -.979E+00 0.429E+01 -.541E-04 -.460E-03 -.711E-04
-.414E+02 0.111E+03 -.309E+02 0.467E+02 -.112E+03 0.356E+02 -.529E+01 0.889E+00 -.468E+01 0.556E-05 0.259E-03 -.132E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.871E+00 0.470E+01 0.316E-05 0.118E-03 -.183E-04
0.333E+02 -.866E+02 -.312E+02 -.383E+02 0.877E+02 0.356E+02 0.495E+01 -.110E+01 -.435E+01 0.319E-04 -.472E-03 -.579E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.860E+00 -.470E+01 0.226E-04 0.115E-03 0.328E-04
-.412E+02 0.110E+03 0.305E+02 0.465E+02 -.111E+03 -.351E+02 -.528E+01 0.854E+00 0.466E+01 -.316E-06 0.262E-03 0.146E-04
0.906E+01 -.438E+02 -.124E+02 -.954E+01 0.334E+02 0.128E+02 0.367E+00 0.861E+01 -.361E+00 -.566E-04 0.103E-02 0.686E-04
0.498E+02 -.580E+03 -.870E+02 -.567E+02 0.593E+03 0.879E+02 0.697E+01 -.136E+02 -.747E+00 -.315E-03 -.359E-03 -.454E-03
-.218E+03 -.810E+03 -.506E+02 0.261E+03 0.825E+03 0.398E+02 -.434E+02 -.152E+02 0.108E+02 0.330E-02 -.200E-02 0.116E-02
0.120E+03 -.837E+03 0.345E+03 -.136E+03 0.852E+03 -.383E+03 0.159E+02 -.149E+02 0.385E+02 -.133E-02 -.196E-02 -.191E-02
0.322E+02 -.800E+03 -.318E+03 -.404E+02 0.814E+03 0.363E+03 0.825E+01 -.134E+02 -.445E+02 0.116E-02 -.233E-02 0.318E-02
0.201E+03 -.731E+03 -.243E+02 -.226E+03 0.738E+03 0.325E+02 0.248E+02 -.712E+01 -.810E+01 -.349E-02 -.310E-02 -.157E-02
0.113E+02 -.824E+03 -.240E+02 -.929E+01 0.877E+03 0.217E+02 -.198E+01 -.508E+02 0.227E+01 -.128E-03 0.338E-02 0.195E-03
-.246E+03 -.758E+03 0.235E+03 0.279E+03 0.767E+03 -.248E+03 -.326E+02 -.937E+01 0.125E+02 0.174E-02 -.285E-02 -.481E-02
-----------------------------------------------------------------------------------------------
-.568E+02 0.688E+02 0.321E+02 0.227E-12 0.398E-11 0.369E-12 0.569E+02 -.687E+02 -.320E+02 0.114E-02 -.429E-01 -.463E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50956 7.79065 0.68156 -0.003574 0.019953 0.014185
6.51244 9.75479 4.81833 -0.004424 0.013387 -0.002535
0.76276 7.78557 2.09118 -0.007056 0.018049 -0.000838
0.76616 9.71183 3.45032 -0.021917 0.001034 0.022684
6.59015 13.72063 4.75527 -0.010702 -0.046273 -0.023884
0.80816 13.63595 3.32053 0.099214 0.025629 0.017403
6.52488 11.61479 0.71274 -0.003167 -0.006557 -0.022643
6.47959 5.81787 4.79310 0.002129 -0.007491 -0.013374
0.77205 11.62265 2.11017 0.009706 -0.049615 -0.061977
0.73163 5.79870 3.40077 -0.000321 0.002788 0.008669
2.71724 16.76610 5.58808 -0.118081 0.043238 0.258005
6.51128 7.79920 6.12268 0.001813 0.008207 0.013267
6.51610 9.72885 10.17135 0.006343 0.004931 -0.019004
0.76568 7.83169 7.52267 -0.003831 -0.004073 -0.021442
0.76978 9.82252 8.79901 -0.005720 -0.012092 0.021962
6.51769 13.61098 10.30833 0.031032 0.036229 -0.025688
0.78298 13.75519 8.92301 0.011546 -0.143111 0.027065
6.52044 11.75371 6.08856 -0.006637 -0.010153 -0.013364
6.48017 5.79899 10.21604 0.002966 0.005374 -0.009664
0.77087 11.82467 7.49898 -0.016834 -0.003810 0.022055
0.73468 5.82951 8.82988 0.000301 0.002282 0.008660
2.67560 7.78919 0.68020 0.007675 -0.000338 0.018202
2.67732 9.78472 4.82455 0.018102 -0.057027 -0.068733
4.59057 7.79447 2.09112 0.009763 0.020241 -0.001636
4.59369 9.72145 3.45373 0.027588 0.002530 -0.001104
2.74164 13.73505 4.70719 0.026827 0.142657 0.147693
4.67988 13.65709 3.33234 -0.089075 0.103656 0.048161
2.69604 11.60622 0.73497 0.028117 -0.017023 0.032722
2.64707 5.82262 4.79151 0.001673 -0.007019 -0.016001
4.62359 11.63461 2.11210 -0.006013 -0.008172 0.011897
4.56337 5.80634 3.40159 0.000755 0.008196 0.004311
2.67549 7.81466 6.11239 0.004259 -0.031794 0.041130
2.68100 9.72918 10.18038 0.008581 0.013028 -0.022377
4.58994 7.81110 7.51635 0.006231 0.011189 -0.008919
4.59494 9.78915 8.80385 0.014832 -0.003197 0.022980
2.69444 13.58839 10.33354 -0.004761 0.027265 0.016467
4.58993 13.69417 8.90534 -0.011859 0.108534 -0.040561
2.68359 11.78537 6.08436 0.014293 0.041436 0.003399
2.64968 5.79843 10.21744 -0.000650 -0.013751 -0.014730
4.59742 11.77254 7.49555 0.023274 0.017670 0.012145
4.56361 5.81686 8.82774 0.002918 -0.000458 0.008769
4.50484 16.76226 8.11258 -0.159341 0.102523 -0.106394
2.77972 15.07303 5.62755 0.017341 -0.237098 -0.267035
0.85771 14.93275 2.26379 -0.011608 -0.000397 0.022164
2.56476 4.51951 5.85985 -0.010327 0.016577 0.004602
0.64645 4.48931 2.34033 -0.001482 0.004349 0.009710
2.79128 14.91133 0.51433 0.022066 -0.003837 0.003583
0.97206 15.27956 8.42318 -0.113118 0.235269 -0.266829
2.56312 4.49354 0.44544 -0.005552 -0.004184 -0.005409
0.64863 4.54573 7.73876 -0.003987 0.009289 0.005648
6.66878 14.97520 5.80588 0.128466 0.188988 0.018606
4.72342 14.96446 2.28363 0.006181 -0.042620 0.035478
6.39415 4.51577 5.86239 -0.003740 -0.001786 -0.005077
4.48022 4.49875 2.33867 -0.002941 0.002144 0.009915
6.59602 14.93676 0.48848 0.025187 0.001486 -0.030363
4.55681 15.10636 8.08980 -0.019136 -0.063393 0.036721
6.39536 4.49319 0.44333 -0.001397 0.002598 -0.012065
4.48007 4.52815 7.74282 -0.003501 0.000982 0.007200
0.08614 15.03465 1.61950 -0.023138 0.022507 -0.038017
7.15383 4.43406 6.51502 0.006885 -0.003724 0.004377
1.40458 4.39897 1.68842 0.008359 -0.001730 -0.003841
2.01889 15.05007 1.15152 -0.033955 0.004601 0.019826
0.69472 15.79525 7.61991 0.266106 -0.083642 0.097195
7.15376 4.40201 1.09478 0.005922 -0.004240 0.004220
1.41089 4.45029 7.09078 0.007148 0.006233 -0.003590
7.21651 15.78556 5.64654 -0.101629 -0.115949 0.066198
3.93749 15.07050 1.65628 0.020526 -0.004019 -0.023364
3.32443 4.42640 6.51044 0.008718 0.011180 0.003203
5.23884 4.40846 1.68715 0.003440 -0.004690 -0.002921
5.83202 15.06290 1.14265 -0.015009 0.003054 0.027452
3.32176 4.40472 1.09707 0.005779 -0.004292 0.003875
5.24087 4.43939 7.09209 0.008698 -0.003840 -0.004092
3.30624 19.11742 7.17435 -0.111806 -1.799466 0.004806
3.33333 17.43711 7.07964 0.090160 -0.156164 0.150310
5.99407 17.22908 7.76199 -0.120676 0.035511 0.044269
2.11090 17.26360 4.16744 -0.088459 0.052313 -0.024545
4.23804 17.17041 9.63955 -0.000881 -0.016010 -0.148526
1.07494 16.77320 6.21470 0.093841 -0.082398 0.055165
3.34303 20.04891 7.13720 0.064761 2.017699 -0.008844
4.28832 17.09147 5.02816 -0.003215 -0.339371 -0.076970
-----------------------------------------------------------------------------------
total drift: 0.031446 0.023243 0.083070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7585098008 eV
energy without entropy= -445.6791510777 energy(sigma->0) = -445.73205689
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.928 0.061 1.712
3 0.724 0.925 0.057 1.706
4 0.723 0.933 0.062 1.719
5 0.706 0.920 0.171 1.797
6 0.713 0.918 0.154 1.786
7 0.727 0.939 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.593 0.887 0.457 1.937
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.918 0.060 1.701
16 0.716 0.912 0.153 1.782
17 0.707 0.914 0.183 1.804
18 0.726 0.919 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.913 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.927 0.061 1.712
24 0.725 0.923 0.056 1.704
25 0.723 0.932 0.062 1.717
26 0.705 0.916 0.179 1.800
27 0.715 0.909 0.151 1.776
28 0.727 0.942 0.059 1.728
29 0.706 0.913 0.148 1.768
30 0.727 0.936 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.717
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.917 0.154 1.787
37 0.706 0.909 0.174 1.789
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.628 0.944 0.474 2.045
43 1.241 2.954 0.005 4.201
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.195
48 1.241 2.953 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.009 4.196
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.194
56 1.238 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.137 0.006 0.000 0.143
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.009 0.001 0.154
74 1.016 2.047 0.006 3.069
75 1.475 3.747 0.006 5.227
76 1.473 3.751 0.005 5.230
77 1.474 3.747 0.006 5.227
78 1.471 3.740 0.003 5.213
79 1.470 3.765 0.008 5.244
80 1.478 3.717 0.004 5.200
--------------------------------------------------
tot 61.82 110.33 5.02 177.17
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 778.903
User time (sec): 777.151
System time (sec): 1.752
Elapsed time (sec): 779.006
Maximum memory used (kb): 1571172.
Average memory used (kb): N/A
Minor page faults: 178434
Major page faults: 0
Voluntary context switches: 8223