iterations/neb0_image05_iter3_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 08:27:27
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 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.64 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.348 0.656 0.520- 76 1.54 43 1.65 78 1.65 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39
17 0.101 0.542 0.821- 48 1.56 16 2.37 36 2.38 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.539 0.435- 43 1.64 6 2.36 27 2.36 38 2.37
27 0.606 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.38
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.599 0.540 0.821- 56 1.64 36 2.37 40 2.38 16 2.39
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.741- 77 1.59 75 1.60 56 1.64 74 1.69
43 0.339 0.591 0.525- 26 1.64 11 1.65
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.598 0.764- 63 0.94 17 1.56
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.859 0.593 0.529- 66 0.98 5 1.64
52 0.616 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.593 0.596 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.061 0.626 0.720- 48 0.94
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.528- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.449 0.740 0.644-
74 0.463 0.686 0.634- 42 1.69 11 1.70
75 0.798 0.677 0.722- 42 1.60
76 0.333 0.681 0.391- 11 1.54
77 0.551 0.681 0.876- 42 1.59
78 0.144 0.667 0.563- 11 1.65
79 0.430 0.792 0.665-
80 0.559 0.727 0.511-
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)
0.848692070 0.307381470 0.062835490
0.849212090 0.385213280 0.444424840
0.098564000 0.307226490 0.192766750
0.098923650 0.383279100 0.317847080
0.857165740 0.541932630 0.437342550
0.103149460 0.537415960 0.306427980
0.847904430 0.458581330 0.066003590
0.845049570 0.229498360 0.442122980
0.099138380 0.458401140 0.192447750
0.094936120 0.228784960 0.313940140
0.347951220 0.655875370 0.520003340
0.848990410 0.307860080 0.564658230
0.849294920 0.383952770 0.938924960
0.098786880 0.308597580 0.694042260
0.099863240 0.386930360 0.812644760
0.851469540 0.537165010 0.949997770
0.101248030 0.541869170 0.821257520
0.850694580 0.464193630 0.561479600
0.845037170 0.228745240 0.942642640
0.100137330 0.465343260 0.691562270
0.095135360 0.229752710 0.814994580
0.348623970 0.307378770 0.062934120
0.349445650 0.384698960 0.443856010
0.598731440 0.307463130 0.192672890
0.599649890 0.383588580 0.317766560
0.352158420 0.539325710 0.434585100
0.605730720 0.540308880 0.310863210
0.351686700 0.458396970 0.067426350
0.344910850 0.229239380 0.442045170
0.600913200 0.460025850 0.196765820
0.595009560 0.228993880 0.313932210
0.348427720 0.307530750 0.564556620
0.350075170 0.384014100 0.939335500
0.598643770 0.308118160 0.693389010
0.599647830 0.386092800 0.812217230
0.351061170 0.536861300 0.951887920
0.599063470 0.540298320 0.821373840
0.350328360 0.463143690 0.562015310
0.345072500 0.228752340 0.942767380
0.600596870 0.464345200 0.691414950
0.595007030 0.229503350 0.814891190
0.598811510 0.660474070 0.741249940
0.338962680 0.591002120 0.525252600
0.112428240 0.589602860 0.210507560
0.334054390 0.177870140 0.540900910
0.083866770 0.177087790 0.216011680
0.362087160 0.589158640 0.046389040
0.111894510 0.598184800 0.764385260
0.334013630 0.177198450 0.041071900
0.084219760 0.179014300 0.714407880
0.858772260 0.593378720 0.528944780
0.616181970 0.589943140 0.208716520
0.833928620 0.178237890 0.541274540
0.584203730 0.177328220 0.215889750
0.862003930 0.589720720 0.043985410
0.593473950 0.595745060 0.742705930
0.834135970 0.177200960 0.040978140
0.584008350 0.178645700 0.714656250
0.012467880 0.593787350 0.150526860
0.933142390 0.174961530 0.601475990
0.182833920 0.173558550 0.155845660
0.262300890 0.593703210 0.106669730
0.061311180 0.626042530 0.720355880
0.933033860 0.173703370 0.101242870
0.183622870 0.175395750 0.654456630
0.946980850 0.621206730 0.528196330
0.514012330 0.594356440 0.150700920
0.433098730 0.174560100 0.601191100
0.683133140 0.173791710 0.155674730
0.762683530 0.593705280 0.105258400
0.433037290 0.173706720 0.101220410
0.683317430 0.175226730 0.654554870
0.449474430 0.740155710 0.643857420
0.462985480 0.686153590 0.633542330
0.798436970 0.676527900 0.721538570
0.333193730 0.681459350 0.391237220
0.550735750 0.680587250 0.876219490
0.143788650 0.666584610 0.562518470
0.430103510 0.791906290 0.664738810
0.559171950 0.727479980 0.510837090
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)
0.84869207 0.30738147 0.06283549
0.84921209 0.38521328 0.44442484
0.09856400 0.30722649 0.19276675
0.09892365 0.38327910 0.31784708
0.85716574 0.54193263 0.43734255
0.10314946 0.53741596 0.30642798
0.84790443 0.45858133 0.06600359
0.84504957 0.22949836 0.44212298
0.09913838 0.45840114 0.19244775
0.09493612 0.22878496 0.31394014
0.34795122 0.65587537 0.52000334
0.84899041 0.30786008 0.56465823
0.84929492 0.38395277 0.93892496
0.09878688 0.30859758 0.69404226
0.09986324 0.38693036 0.81264476
0.85146954 0.53716501 0.94999777
0.10124803 0.54186917 0.82125752
0.85069458 0.46419363 0.56147960
0.84503717 0.22874524 0.94264264
0.10013733 0.46534326 0.69156227
0.09513536 0.22975271 0.81499458
0.34862397 0.30737877 0.06293412
0.34944565 0.38469896 0.44385601
0.59873144 0.30746313 0.19267289
0.59964989 0.38358858 0.31776656
0.35215842 0.53932571 0.43458510
0.60573072 0.54030888 0.31086321
0.35168670 0.45839697 0.06742635
0.34491085 0.22923938 0.44204517
0.60091320 0.46002585 0.19676582
0.59500956 0.22899388 0.31393221
0.34842772 0.30753075 0.56455662
0.35007517 0.38401410 0.93933550
0.59864377 0.30811816 0.69338901
0.59964783 0.38609280 0.81221723
0.35106117 0.53686130 0.95188792
0.59906347 0.54029832 0.82137384
0.35032836 0.46314369 0.56201531
0.34507250 0.22875234 0.94276738
0.60059687 0.46434520 0.69141495
0.59500703 0.22950335 0.81489119
0.59881151 0.66047407 0.74124994
0.33896268 0.59100212 0.52525260
0.11242824 0.58960286 0.21050756
0.33405439 0.17787014 0.54090091
0.08386677 0.17708779 0.21601168
0.36208716 0.58915864 0.04638904
0.11189451 0.59818480 0.76438526
0.33401363 0.17719845 0.04107190
0.08421976 0.17901430 0.71440788
0.85877226 0.59337872 0.52894478
0.61618197 0.58994314 0.20871652
0.83392862 0.17823789 0.54127454
0.58420373 0.17732822 0.21588975
0.86200393 0.58972072 0.04398541
0.59347395 0.59574506 0.74270593
0.83413597 0.17720096 0.04097814
0.58400835 0.17864570 0.71465625
0.01246788 0.59378735 0.15052686
0.93314239 0.17496153 0.60147599
0.18283392 0.17355855 0.15584566
0.26230089 0.59370321 0.10666973
0.06131118 0.62604253 0.72035588
0.93303386 0.17370337 0.10124287
0.18362287 0.17539575 0.65445663
0.94698085 0.62120673 0.52819633
0.51401233 0.59435644 0.15070092
0.43309873 0.17456010 0.60119110
0.68313314 0.17379171 0.15567473
0.76268353 0.59370528 0.10525840
0.43303729 0.17370672 0.10122041
0.68331743 0.17522673 0.65455487
0.44947443 0.74015571 0.64385742
0.46298548 0.68615359 0.63354233
0.79843697 0.67652790 0.72153857
0.33319373 0.68145935 0.39123722
0.55073575 0.68058725 0.87621949
0.14378865 0.66658461 0.56251847
0.43010351 0.79190629 0.66473881
0.55917195 0.72747998 0.51083709
position of ions in cartesian coordinates (Angst):
6.50361220 7.78480459 0.68096454
6.50759717 9.75598857 4.81634754
0.75530579 7.78087953 2.08906339
0.75806182 9.70700314 3.44459145
6.56854678 13.72509417 4.73959492
0.79044463 13.61070409 3.32083969
6.49757644 11.61412248 0.71529807
6.47569936 5.81232137 4.79140169
0.75970732 11.60955895 2.08560630
0.72750498 5.79425365 3.40225092
2.66638499 16.61083080 5.63541140
6.50589841 7.79692596 6.11934805
6.50823190 9.72406464 10.17537391
0.75701374 7.81560403 7.52151642
0.76526199 9.79947568 8.80684255
6.52489623 13.60434848 10.29537283
0.77587378 13.72348697 8.90018127
6.51895764 11.75626071 6.08490041
6.47560434 5.79324770 10.21566338
0.76736237 11.78537647 7.49464013
0.72903178 5.81876308 8.83230816
2.67154034 7.78473620 0.68203342
2.67783696 9.74296280 4.81018298
4.58813890 7.78687272 2.08804620
4.59517707 9.71484109 3.44371883
2.69862519 13.65907080 4.70971172
4.64177508 13.68397076 3.36890543
2.69501035 11.60945334 0.73071689
2.64308633 5.80576239 4.79055844
4.60485794 11.65070668 2.13240235
4.55961776 5.79954480 3.40216498
2.67003646 7.78858528 6.11824688
2.68266104 9.72561790 10.17982304
4.58746707 7.80346214 7.51443698
4.59516129 9.77826347 8.80220930
2.69021685 13.59665666 10.31585688
4.59068328 13.68370331 8.90144186
2.68460126 11.72966972 6.09070604
2.64432507 5.79342751 10.21701522
4.60243387 11.76009940 7.49304358
4.55959837 5.81244774 8.83118770
4.58875248 16.72729839 8.03311832
2.59750491 14.96783789 5.69229899
0.86154885 14.93239995 2.28132516
2.55989220 4.50477474 5.86188380
0.64267945 4.48496079 2.34097474
2.77471012 14.92114955 0.50273009
0.85745882 15.14974788 8.28384180
2.55957985 4.48776338 0.44510686
0.64538444 4.53375196 7.74222394
6.58085771 15.02802814 5.73231211
4.72186405 14.94101795 2.26191519
6.39047841 4.51408845 5.86593292
4.47681160 4.49104997 2.33965335
6.60562232 14.93538490 0.47668132
4.54785023 15.08795854 8.04889727
6.39206735 4.48782695 0.44409076
4.47531439 4.52441673 7.74491559
0.09554261 15.03837718 1.63129872
7.15076345 4.43111070 6.51835169
1.40107461 4.39557855 1.68893994
2.01003795 15.03624624 1.15600760
0.46983370 15.85527832 7.80668396
7.14993177 4.39924629 1.09719531
1.40712042 4.44210784 7.09251666
7.25680895 15.73280589 5.72420096
3.93892789 15.05279007 1.63318505
3.31887888 4.42094400 6.51526426
5.23491757 4.40148361 1.68708752
5.84452016 15.03629866 1.14071265
3.31840806 4.39933113 1.09695190
5.23632980 4.43782721 7.09358131
3.44436750 18.74533154 6.97765026
3.54790403 17.37766305 6.86586295
6.11850234 17.13388090 7.81950108
2.55329687 17.25877579 4.23993947
4.22034313 17.23668881 9.49581843
1.10186680 16.88205515 6.09615891
3.29592621 20.05597708 7.20394732
4.28499057 18.42430347 5.53607436
--------------------------------------------------------------------------------------------------------
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 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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 2347
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) : 0.2096691E+04 (-0.1161161E+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 = 23043.19396886
-Hartree energ DENC = -37218.67399936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.14961973
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01959783
eigenvalues EBANDS = -538.08568879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.69085116 eV
energy without entropy = 2096.67125333 energy(sigma->0) = 2096.68431855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2234724E+04 (-0.2144320E+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 = 23043.19396886
-Hartree energ DENC = -37218.67399936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.14961973
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00968660
eigenvalues EBANDS = -2772.79970982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.03308111 eV
energy without entropy = -138.04276770 energy(sigma->0) = -138.03630997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3248797E+03 (-0.3201624E+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 = 23043.19396886
-Hartree energ DENC = -37218.67399936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.14961973
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02631300
eigenvalues EBANDS = -3097.64345881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.91282969 eV
energy without entropy = -462.88651669 energy(sigma->0) = -462.90405869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1296374E+02 (-0.1290860E+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 = 23043.19396886
-Hartree energ DENC = -37218.67399936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.14961973
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02547398
eigenvalues EBANDS = -3110.60803475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.87656661 eV
energy without entropy = -475.85109263 energy(sigma->0) = -475.86807529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4761069E+00 (-0.4758524E+00)
number of electron 325.9999692 magnetization
augmentation part 12.3001223 magnetization
Broyden mixing:
rms(total) = 0.43370E+01 rms(broyden)= 0.43339E+01
rms(prec ) = 0.45309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37218.67399936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.14961973
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02545128
eigenvalues EBANDS = -3111.08416434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.35267350 eV
energy without entropy = -476.32722222 energy(sigma->0) = -476.34418974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2982528E+02 (-0.1486114E+02)
number of electron 325.9999735 magnetization
augmentation part 9.0734682 magnetization
Broyden mixing:
rms(total) = 0.29432E+01 rms(broyden)= 0.29405E+01
rms(prec ) = 0.30383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37617.73331454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.98375950
PAW double counting = 20014.07413682 -19345.48528295
entropy T*S EENTRO = -0.06875010
eigenvalues EBANDS = -2702.37378938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.52739757 eV
energy without entropy = -446.45864748 energy(sigma->0) = -446.50448088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7056581E+00 (-0.5940470E+01)
number of electron 325.9999738 magnetization
augmentation part 9.3347657 magnetization
Broyden mixing:
rms(total) = 0.16004E+01 rms(broyden)= 0.15977E+01
rms(prec ) = 0.16909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9202
1.2236 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37646.88863446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.14223481
PAW double counting = 26236.87255957 -25567.42341801
entropy T*S EENTRO = -0.02272150
eigenvalues EBANDS = -2675.57760296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82173947 eV
energy without entropy = -445.79901798 energy(sigma->0) = -445.81416564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1658481E+01 (-0.6705984E+00)
number of electron 325.9999734 magnetization
augmentation part 8.9703391 magnetization
Broyden mixing:
rms(total) = 0.97564E+00 rms(broyden)= 0.97206E+00
rms(prec ) = 0.10264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
1.3894 1.1545 0.4888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37669.78486568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.93145587
PAW double counting = 30738.56523106 -30069.60697327
entropy T*S EENTRO = 0.02527193
eigenvalues EBANDS = -2654.36922156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16325858 eV
energy without entropy = -444.18853051 energy(sigma->0) = -444.17168256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1011891E+01 (-0.6170006E+00)
number of electron 325.9999734 magnetization
augmentation part 8.9435799 magnetization
Broyden mixing:
rms(total) = 0.70814E+00 rms(broyden)= 0.70664E+00
rms(prec ) = 0.75151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
1.6007 1.0696 0.5637 0.5637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37680.27859587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60901609
PAW double counting = 33341.49581704 -32672.45467553
entropy T*S EENTRO = -0.05229735
eigenvalues EBANDS = -2644.54647546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15136802 eV
energy without entropy = -443.09907067 energy(sigma->0) = -443.13393557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1471540E-01 (-0.8349869E+00)
number of electron 325.9999731 magnetization
augmentation part 9.3294373 magnetization
Broyden mixing:
rms(total) = 0.37092E+00 rms(broyden)= 0.36799E+00
rms(prec ) = 0.39154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
2.0234 0.9442 0.9442 0.4712 0.4712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37692.60752312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.12226278
PAW double counting = 34048.33274137 -33378.89555702
entropy T*S EENTRO = -0.04295740
eigenvalues EBANDS = -2633.12146231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.13665262 eV
energy without entropy = -443.09369522 energy(sigma->0) = -443.12233349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1764312E+00 (-0.7875131E-01)
number of electron 325.9999733 magnetization
augmentation part 9.3004970 magnetization
Broyden mixing:
rms(total) = 0.19567E+00 rms(broyden)= 0.19515E+00
rms(prec ) = 0.21229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
2.3093 1.0298 1.0298 0.5930 0.5627 0.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37706.53171331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71846988
PAW double counting = 35003.31127613 -34334.00954652
entropy T*S EENTRO = -0.04132591
eigenvalues EBANDS = -2620.48322476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.96022143 eV
energy without entropy = -442.91889552 energy(sigma->0) = -442.94644612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6432104E-01 (-0.2394048E-01)
number of electron 325.9999736 magnetization
augmentation part 9.2258689 magnetization
Broyden mixing:
rms(total) = 0.13818E+00 rms(broyden)= 0.13763E+00
rms(prec ) = 0.15445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0050
2.3242 1.3939 0.7603 0.7603 0.7603 0.5368 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37714.32424870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67556759
PAW double counting = 35460.07303709 -34790.82045965
entropy T*S EENTRO = 0.00967906
eigenvalues EBANDS = -2613.58531884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.89590039 eV
energy without entropy = -442.90557945 energy(sigma->0) = -442.89912674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2031798E+00 (-0.1909852E+00)
number of electron 325.9999725 magnetization
augmentation part 9.0156814 magnetization
Broyden mixing:
rms(total) = 0.12489E+01 rms(broyden)= 0.12434E+01
rms(prec ) = 0.13535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
2.3011 1.6821 0.8733 0.8733 0.7148 0.5329 0.5329 0.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37711.88944697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78744041
PAW double counting = 35378.23552994 -34708.93439190
entropy T*S EENTRO = -0.10347004
eigenvalues EBANDS = -2616.27058474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09908021 eV
energy without entropy = -442.99561018 energy(sigma->0) = -443.06459020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3219118E+00 (-0.2238558E+00)
number of electron 325.9999735 magnetization
augmentation part 9.1614436 magnetization
Broyden mixing:
rms(total) = 0.21709E+00 rms(broyden)= 0.19156E+00
rms(prec ) = 0.20902E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
2.3227 2.3227 0.8239 0.8239 0.8141 0.8141 0.5092 0.5092 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37712.17272123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84475966
PAW double counting = 35321.60413566 -34652.25895219
entropy T*S EENTRO = 0.02259543
eigenvalues EBANDS = -2615.89282879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.77716839 eV
energy without entropy = -442.79976382 energy(sigma->0) = -442.78470020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1363978E+00 (-0.1803528E-01)
number of electron 325.9999735 magnetization
augmentation part 9.2295275 magnetization
Broyden mixing:
rms(total) = 0.21679E+00 rms(broyden)= 0.21576E+00
rms(prec ) = 0.23576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
2.3714 2.3714 0.8537 0.8537 0.7967 0.7967 0.5280 0.5280 0.3119 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37711.57541800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75443006
PAW double counting = 35156.79398109 -34487.36254006
entropy T*S EENTRO = -0.04257345
eigenvalues EBANDS = -2616.55728891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91356619 eV
energy without entropy = -442.87099275 energy(sigma->0) = -442.89937504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2249642E-01 (-0.8882279E-02)
number of electron 325.9999735 magnetization
augmentation part 9.2076887 magnetization
Broyden mixing:
rms(total) = 0.12078E+00 rms(broyden)= 0.11792E+00
rms(prec ) = 0.13032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9723
2.4288 2.4288 1.0099 0.9584 0.9584 0.7472 0.7472 0.5212 0.5212 0.3112
0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37711.08294362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79901640
PAW double counting = 35150.57979909 -34481.15294841
entropy T*S EENTRO = 0.00890822
eigenvalues EBANDS = -2617.11874454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.89106977 eV
energy without entropy = -442.89997800 energy(sigma->0) = -442.89403918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.8369927E-02 (-0.7069668E-03)
number of electron 325.9999735 magnetization
augmentation part 9.2039315 magnetization
Broyden mixing:
rms(total) = 0.44455E-01 rms(broyden)= 0.44352E-01
rms(prec ) = 0.50597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
2.5046 2.2707 1.3122 1.0522 1.0522 0.9188 0.7326 0.7326 0.5141 0.5141
0.2983 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37710.44972079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81986427
PAW double counting = 35122.41270272 -34452.98385766
entropy T*S EENTRO = -0.00948708
eigenvalues EBANDS = -2617.76478424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.89943970 eV
energy without entropy = -442.88995262 energy(sigma->0) = -442.89627734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3232505E-02 (-0.2164663E-03)
number of electron 325.9999735 magnetization
augmentation part 9.2060591 magnetization
Broyden mixing:
rms(total) = 0.23530E-01 rms(broyden)= 0.23230E-01
rms(prec ) = 0.28759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
2.7498 2.2136 1.9243 1.0006 1.0006 0.7577 0.7577 0.8126 0.8126 0.5162
0.5162 0.3025 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37710.07088598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84541746
PAW double counting = 35117.98832053 -34448.56852270
entropy T*S EENTRO = -0.01778410
eigenvalues EBANDS = -2618.15506050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.90267221 eV
energy without entropy = -442.88488811 energy(sigma->0) = -442.89674417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2189787E-02 (-0.2787559E-03)
number of electron 325.9999735 magnetization
augmentation part 9.1934725 magnetization
Broyden mixing:
rms(total) = 0.75293E-02 rms(broyden)= 0.72659E-02
rms(prec ) = 0.94256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0744
2.9733 2.2485 2.2485 1.0386 1.0386 0.9621 0.9621 0.7654 0.7654 0.6422
0.5162 0.5162 0.3025 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37709.28046495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86370639
PAW double counting = 35111.70793347 -34442.29162829
entropy T*S EENTRO = -0.01789669
eigenvalues EBANDS = -2618.96235500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.90486199 eV
energy without entropy = -442.88696530 energy(sigma->0) = -442.89889643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3449695E-02 (-0.2431524E-03)
number of electron 325.9999735 magnetization
augmentation part 9.2030184 magnetization
Broyden mixing:
rms(total) = 0.47360E-01 rms(broyden)= 0.47205E-01
rms(prec ) = 0.51743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
3.2285 2.4717 2.3160 1.2814 1.0249 1.0249 0.8001 0.8001 0.8090 0.8090
0.5162 0.5162 0.5615 0.3024 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37708.45090105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85498085
PAW double counting = 35108.95758546 -34439.53714314
entropy T*S EENTRO = -0.01040024
eigenvalues EBANDS = -2619.79827665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.90831169 eV
energy without entropy = -442.89791145 energy(sigma->0) = -442.90484494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3894748E-03 (-0.2399475E-03)
number of electron 325.9999734 magnetization
augmentation part 9.1928580 magnetization
Broyden mixing:
rms(total) = 0.16644E-01 rms(broyden)= 0.16447E-01
rms(prec ) = 0.18123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
4.0962 2.4456 2.4456 1.3009 1.0387 1.0387 0.9552 0.9552 0.7679 0.7679
0.6789 0.5198 0.5198 0.4744 0.3025 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37707.77388840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85554326
PAW double counting = 35109.98935226 -34440.57024635
entropy T*S EENTRO = -0.01696626
eigenvalues EBANDS = -2620.46833875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.90870116 eV
energy without entropy = -442.89173491 energy(sigma->0) = -442.90304574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1607719E-02 (-0.7037631E-04)
number of electron 325.9999734 magnetization
augmentation part 9.1946089 magnetization
Broyden mixing:
rms(total) = 0.15763E-01 rms(broyden)= 0.15449E-01
rms(prec ) = 0.16779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
5.2983 2.6339 2.3430 1.9502 1.2020 1.0341 1.0341 0.8300 0.8139 0.8139
0.7573 0.7573 0.5210 0.5210 0.4898 0.3025 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37707.43563629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85496114
PAW double counting = 35113.80461868 -34444.38519270
entropy T*S EENTRO = -0.02277155
eigenvalues EBANDS = -2620.80213123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91030888 eV
energy without entropy = -442.88753733 energy(sigma->0) = -442.90271837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8661915E-03 (-0.1916744E-04)
number of electron 325.9999734 magnetization
augmentation part 9.1937992 magnetization
Broyden mixing:
rms(total) = 0.11461E-01 rms(broyden)= 0.11448E-01
rms(prec ) = 0.12507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
5.5547 2.6782 2.5309 1.9905 1.1215 1.0063 1.0063 0.8752 0.8752 0.7658
0.7658 0.6732 0.6732 0.5185 0.5185 0.3025 0.4573 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37707.07187936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85241445
PAW double counting = 35118.77150197 -34449.35214217
entropy T*S EENTRO = -0.02204290
eigenvalues EBANDS = -2621.16487014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91117507 eV
energy without entropy = -442.88913217 energy(sigma->0) = -442.90382744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.9809016E-04 (-0.2106799E-05)
number of electron 325.9999734 magnetization
augmentation part 9.1933915 magnetization
Broyden mixing:
rms(total) = 0.11343E-01 rms(broyden)= 0.11342E-01
rms(prec ) = 0.12408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
6.1579 2.8039 2.2869 2.2869 1.1276 1.1276 0.9613 0.9613 1.0003 1.0003
0.7421 0.7421 0.7448 0.7448 0.5207 0.5207 0.3025 0.4838 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37706.99777121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85171672
PAW double counting = 35120.80163822 -34451.38261290
entropy T*S EENTRO = -0.02195380
eigenvalues EBANDS = -2621.23813327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91127316 eV
energy without entropy = -442.88931937 energy(sigma->0) = -442.90395523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1137154E-03 (-0.5260559E-05)
number of electron 325.9999734 magnetization
augmentation part 9.1940958 magnetization
Broyden mixing:
rms(total) = 0.48958E-02 rms(broyden)= 0.48594E-02
rms(prec ) = 0.53841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
6.4485 2.7659 2.3714 2.3714 1.3232 1.0627 1.0627 0.9185 0.9185 0.7505
0.7505 0.9016 0.8319 0.7484 0.7229 0.5204 0.5204 0.3025 0.4809 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37706.90633128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85012711
PAW double counting = 35119.87546350 -34450.45599328
entropy T*S EENTRO = -0.02062646
eigenvalues EBANDS = -2621.32986955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91138688 eV
energy without entropy = -442.89076042 energy(sigma->0) = -442.90451139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.1187760E-03 (-0.3807818E-05)
number of electron 325.9999734 magnetization
augmentation part 9.1953228 magnetization
Broyden mixing:
rms(total) = 0.16165E-02 rms(broyden)= 0.15537E-02
rms(prec ) = 0.16967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
6.7747 2.7025 2.7025 2.5149 1.7039 1.2066 0.9094 0.9094 1.0012 1.0012
0.7687 0.7687 0.7853 0.7853 0.7436 0.7436 0.5205 0.5205 0.3025 0.4808
0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37706.88890590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85039356
PAW double counting = 35119.45150069 -34450.03253355
entropy T*S EENTRO = -0.02002742
eigenvalues EBANDS = -2621.34777611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91150566 eV
energy without entropy = -442.89147823 energy(sigma->0) = -442.90482985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.7647289E-04 (-0.1805247E-05)
number of electron 325.9999734 magnetization
augmentation part 9.1956021 magnetization
Broyden mixing:
rms(total) = 0.44005E-02 rms(broyden)= 0.43590E-02
rms(prec ) = 0.47254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
7.0755 2.7595 2.7595 2.5280 1.9819 1.0203 1.0203 1.1444 0.9840 0.9840
0.9197 0.9197 0.7568 0.7568 0.8651 0.7021 0.7021 0.5205 0.5205 0.3025
0.4811 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37706.85748412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85095211
PAW double counting = 35120.01918489 -34450.60084785
entropy T*S EENTRO = -0.01888660
eigenvalues EBANDS = -2621.38034363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91158213 eV
energy without entropy = -442.89269553 energy(sigma->0) = -442.90528659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1673865E-04 (-0.1295089E-05)
number of electron 325.9999734 magnetization
augmentation part 9.1954362 magnetization
Broyden mixing:
rms(total) = 0.70352E-03 rms(broyden)= 0.62734E-03
rms(prec ) = 0.69104E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
7.2411 2.9450 2.9450 2.6107 2.0373 1.2992 1.0431 1.0431 1.0761 1.0761
0.9558 0.9558 0.7526 0.7526 0.8261 0.7712 0.7712 0.6731 0.5204 0.5204
0.3025 0.4808 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37706.83620936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85091216
PAW double counting = 35119.96773295 -34450.54974309
entropy T*S EENTRO = -0.01980530
eigenvalues EBANDS = -2621.40032929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91159887 eV
energy without entropy = -442.89179357 energy(sigma->0) = -442.90499710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2124861E-04 (-0.3150456E-06)
number of electron 325.9999734 magnetization
augmentation part 9.1956287 magnetization
Broyden mixing:
rms(total) = 0.10187E-02 rms(broyden)= 0.10170E-02
rms(prec ) = 0.11278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
7.3418 3.9332 2.6321 2.3659 2.3659 1.0676 1.0676 1.1089 1.1089 1.1803
1.1803 0.9575 0.9575 0.7527 0.7527 0.7806 0.7806 0.3025 0.6898 0.6898
0.5204 0.5204 0.4810 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37706.80712364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85038841
PAW double counting = 35119.64864995 -34450.23061967
entropy T*S EENTRO = -0.01955178
eigenvalues EBANDS = -2621.42920645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91162012 eV
energy without entropy = -442.89206833 energy(sigma->0) = -442.90510285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1182981E-04 (-0.1674558E-06)
number of electron 325.9999734 magnetization
augmentation part 9.1954728 magnetization
Broyden mixing:
rms(total) = 0.79941E-03 rms(broyden)= 0.79869E-03
rms(prec ) = 0.87344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
7.4628 3.9108 2.5585 2.3077 2.3077 1.0812 1.0812 1.3207 1.3207 1.0729
1.0729 0.9265 0.9265 0.7547 0.7547 0.9079 0.8682 0.8682 0.7115 0.7115
0.3025 0.5204 0.5204 0.4810 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37706.77669473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85026237
PAW double counting = 35119.72866858 -34450.31063866
entropy T*S EENTRO = -0.01955841
eigenvalues EBANDS = -2621.45951417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91163195 eV
energy without entropy = -442.89207354 energy(sigma->0) = -442.90511248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3959140E-05 (-0.5262587E-07)
number of electron 325.9999734 magnetization
augmentation part 9.1954728 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.19396886
-Hartree energ DENC = -37706.76066639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85018048
PAW double counting = 35119.75231924 -34450.33419815
entropy T*S EENTRO = -0.01969093
eigenvalues EBANDS = -2621.47542323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91163590 eV
energy without entropy = -442.89194498 energy(sigma->0) = -442.90507226
--------------------------------------------------------------------------------------------------------
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 -89.7815 2 -89.8240 3 -89.7797 4 -89.8012 5 -89.9773
6 -89.9536 7 -89.6686 8 -90.1169 9 -89.6804 10 -90.1097
11 -91.0523 12 -89.7534 13 -89.8115 14 -89.7709 15 -89.8738
16 -89.9359 17 -89.9956 18 -89.7906 19 -90.1046 20 -89.7980
21 -90.1161 22 -89.7791 23 -89.8363 24 -89.7807 25 -89.7876
26 -90.1263 27 -90.0150 28 -89.6617 29 -90.1205 30 -89.6947
31 -90.1130 32 -89.7575 33 -89.8115 34 -89.7634 35 -89.8578
36 -89.9371 37 -90.1596 38 -89.8278 39 -90.1042 40 -89.8431
41 -90.1169 42 -90.9051 43 -77.1013 44 -76.8182 45 -76.8962
46 -76.8971 47 -76.7364 48 -76.8851 49 -76.8965 50 -76.8980
51 -76.6399 52 -76.8760 53 -76.8908 54 -76.8966 55 -76.7454
56 -76.9125 57 -76.8977 58 -76.8926 59 -40.0110 60 -40.1993
61 -40.2302 62 -39.9177 63 -41.2757 64 -40.2267 65 -40.2013
66 -40.5118 67 -40.0208 68 -40.2087 69 -40.2269 70 -39.8948
71 -40.2280 72 -40.1964 73 -36.4547 74 -69.8912 75 -80.9859
76 -81.1582 77 -80.8550 78 -80.7222 79 -76.7634 80 -79.2454
E-fermi : -0.7606 XC(G=0): -5.5385 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6880 2.00000
2 -25.3867 2.00000
3 -24.8408 2.00000
4 -24.6938 2.00000
5 -22.4938 2.00000
6 -21.6341 2.00000
7 -21.6329 2.00000
8 -21.5907 2.00000
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10 -21.1802 2.00000
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16 -20.9705 2.00000
17 -20.9688 2.00000
18 -20.9193 2.00000
19 -20.6642 2.00000
20 -20.6037 2.00000
21 -20.4475 2.00000
22 -19.9718 2.00000
23 -16.5912 2.00000
24 -12.3220 2.00000
25 -11.6906 2.00000
26 -11.3853 2.00000
27 -11.2534 2.00000
28 -11.1468 2.00000
29 -10.9697 2.00000
30 -10.7990 2.00000
31 -10.6982 2.00000
32 -10.6492 2.00000
33 -10.5040 2.00000
34 -10.3213 2.00000
35 -10.2943 2.00000
36 -10.1898 2.00000
37 -10.1731 2.00000
38 -10.1146 2.00000
39 -10.0291 2.00000
40 -10.0068 2.00000
41 -9.7519 2.00000
42 -9.7068 2.00000
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44 -9.6114 2.00000
45 -9.5878 2.00000
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47 -9.3770 2.00000
48 -9.0835 2.00000
49 -9.0546 2.00000
50 -8.9697 2.00000
51 -8.8429 2.00000
52 -8.7276 2.00000
53 -8.6450 2.00000
54 -8.5431 2.00000
55 -8.3638 2.00000
56 -8.2394 2.00000
57 -8.1658 2.00000
58 -7.9859 2.00000
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60 -7.7588 2.00000
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62 -7.6124 2.00000
63 -7.5988 2.00000
64 -7.5531 2.00000
65 -7.3859 2.00000
66 -7.3280 2.00000
67 -7.2219 2.00000
68 -7.1284 2.00000
69 -7.0411 2.00000
70 -7.0100 2.00000
71 -6.9539 2.00000
72 -6.8569 2.00000
73 -6.7849 2.00000
74 -6.7789 2.00000
75 -6.7101 2.00000
76 -6.6650 2.00000
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80 -6.2140 2.00000
81 -6.1186 2.00000
82 -6.0380 2.00000
83 -5.9308 2.00000
84 -5.8890 2.00000
85 -5.8100 2.00000
86 -5.7947 2.00000
87 -5.6929 2.00000
88 -5.6611 2.00000
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91 -5.5336 2.00000
92 -5.4935 2.00000
93 -5.4059 2.00000
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95 -5.1787 2.00000
96 -5.1313 2.00000
97 -5.0944 2.00000
98 -4.9995 2.00000
99 -4.9768 2.00000
100 -4.9473 2.00000
101 -4.9218 2.00000
102 -4.9171 2.00000
103 -4.7971 2.00000
104 -4.7606 2.00000
105 -4.6898 2.00000
106 -4.6687 2.00000
107 -4.6499 2.00000
108 -4.6296 2.00000
109 -4.5974 2.00000
110 -4.5640 2.00000
111 -4.5527 2.00000
112 -4.4905 2.00000
113 -4.4796 2.00000
114 -4.4466 2.00000
115 -4.4062 2.00000
116 -4.3658 2.00000
117 -4.3396 2.00000
118 -4.1954 2.00000
119 -4.1640 2.00000
120 -4.1470 2.00000
121 -4.0719 2.00000
122 -4.0529 2.00000
123 -4.0416 2.00000
124 -3.7993 2.00000
125 -3.7122 2.00000
126 -3.6862 2.00000
127 -3.6757 2.00000
128 -3.6248 2.00000
129 -3.5226 2.00000
130 -3.4843 2.00000
131 -3.4531 2.00000
132 -3.4253 2.00000
133 -3.4189 2.00000
134 -3.1488 2.00000
135 -3.1168 2.00000
136 -2.9765 2.00000
137 -2.8061 2.00000
138 -2.6240 2.00000
139 -2.6005 2.00000
140 -2.5169 2.00000
141 -2.3998 2.00000
142 -2.3007 2.00000
143 -2.2937 2.00000
144 -2.2855 2.00000
145 -2.2468 2.00000
146 -2.1991 2.00000
147 -2.1908 2.00000
148 -2.1728 2.00000
149 -2.1422 2.00000
150 -2.1201 2.00000
151 -2.0665 2.00000
152 -2.0031 2.00000
153 -1.9127 2.00000
154 -1.8906 2.00000
155 -1.8190 2.00000
156 -1.7132 2.00000
157 -1.5988 2.00000
158 -1.3741 2.00013
159 -1.1429 2.02105
160 -0.9375 2.01727
161 -0.9090 1.94755
162 -0.8915 1.88602
163 -0.7126 0.60707
164 -0.5899 -0.00496
165 0.3544 -0.00000
166 0.6770 -0.00000
167 0.6841 -0.00000
168 0.7427 -0.00000
169 0.7446 -0.00000
170 0.7471 -0.00000
171 0.9171 -0.00000
172 0.9591 -0.00000
173 1.0036 -0.00000
174 1.0316 -0.00000
175 1.0847 -0.00000
176 1.2354 -0.00000
177 1.2689 -0.00000
178 1.4231 -0.00000
179 1.5618 -0.00000
180 1.6638 -0.00000
181 1.7328 -0.00000
182 1.7441 -0.00000
183 2.1035 -0.00000
184 2.1128 -0.00000
185 2.1824 -0.00000
186 2.2373 -0.00000
187 2.2676 -0.00000
188 2.3211 -0.00000
189 2.4468 -0.00000
190 2.4704 -0.00000
191 2.5007 -0.00000
192 2.5236 -0.00000
193 2.5508 -0.00000
194 2.5696 -0.00000
195 2.6223 -0.00000
196 2.8448 -0.00000
197 2.8586 -0.00000
198 2.9181 -0.00000
199 3.0324 -0.00000
200 3.1647 -0.00000
201 3.1994 -0.00000
202 3.2198 -0.00000
203 3.2353 -0.00000
204 3.2442 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6872 2.00000
2 -25.3860 2.00000
3 -24.8408 2.00000
4 -24.6931 2.00000
5 -22.4931 2.00000
6 -21.4775 2.00000
7 -21.4772 2.00000
8 -21.4753 2.00000
9 -21.4438 2.00000
10 -21.4422 2.00000
11 -21.4412 2.00000
12 -21.3811 2.00000
13 -21.1798 2.00000
14 -20.9729 2.00000
15 -20.9158 2.00000
16 -20.7848 2.00000
17 -20.7825 2.00000
18 -20.7455 2.00000
19 -20.7423 2.00000
20 -20.6202 2.00000
21 -20.6003 2.00000
22 -19.9712 2.00000
23 -16.5905 2.00000
24 -11.8078 2.00000
25 -11.7888 2.00000
26 -11.3609 2.00000
27 -11.1940 2.00000
28 -11.1085 2.00000
29 -10.9663 2.00000
30 -10.8293 2.00000
31 -10.7924 2.00000
32 -10.7801 2.00000
33 -10.7289 2.00000
34 -10.5938 2.00000
35 -10.5442 2.00000
36 -10.3572 2.00000
37 -10.3064 2.00000
38 -10.2788 2.00000
39 -10.2501 2.00000
40 -9.9078 2.00000
41 -9.8431 2.00000
42 -9.7556 2.00000
43 -9.6065 2.00000
44 -9.5818 2.00000
45 -9.5236 2.00000
46 -9.4166 2.00000
47 -9.4008 2.00000
48 -9.3172 2.00000
49 -9.3143 2.00000
50 -8.9274 2.00000
51 -8.6626 2.00000
52 -8.6483 2.00000
53 -8.4238 2.00000
54 -8.4148 2.00000
55 -8.3627 2.00000
56 -8.2607 2.00000
57 -8.1869 2.00000
58 -8.0266 2.00000
59 -7.9156 2.00000
60 -7.5475 2.00000
61 -7.4920 2.00000
62 -7.4690 2.00000
63 -7.4531 2.00000
64 -7.4503 2.00000
65 -7.3903 2.00000
66 -7.3404 2.00000
67 -7.2963 2.00000
68 -7.1591 2.00000
69 -7.0209 2.00000
70 -6.8366 2.00000
71 -6.7262 2.00000
72 -6.6453 2.00000
73 -6.6190 2.00000
74 -6.4405 2.00000
75 -6.3973 2.00000
76 -6.2323 2.00000
77 -6.1037 2.00000
78 -6.0521 2.00000
79 -6.0103 2.00000
80 -5.9525 2.00000
81 -5.9356 2.00000
82 -5.8618 2.00000
83 -5.8350 2.00000
84 -5.8193 2.00000
85 -5.7354 2.00000
86 -5.7044 2.00000
87 -5.6120 2.00000
88 -5.5251 2.00000
89 -5.4668 2.00000
90 -5.4386 2.00000
91 -5.3910 2.00000
92 -5.3670 2.00000
93 -5.3046 2.00000
94 -5.2980 2.00000
95 -5.2875 2.00000
96 -5.2607 2.00000
97 -5.1641 2.00000
98 -5.1369 2.00000
99 -5.0666 2.00000
100 -5.0383 2.00000
101 -5.0130 2.00000
102 -4.9871 2.00000
103 -4.9225 2.00000
104 -4.9023 2.00000
105 -4.8351 2.00000
106 -4.8126 2.00000
107 -4.7675 2.00000
108 -4.6898 2.00000
109 -4.6386 2.00000
110 -4.6023 2.00000
111 -4.5822 2.00000
112 -4.5360 2.00000
113 -4.5034 2.00000
114 -4.4674 2.00000
115 -4.4191 2.00000
116 -4.3917 2.00000
117 -4.2865 2.00000
118 -4.2661 2.00000
119 -4.2353 2.00000
120 -4.2004 2.00000
121 -4.0807 2.00000
122 -4.0579 2.00000
123 -3.9373 2.00000
124 -3.9299 2.00000
125 -3.8905 2.00000
126 -3.8764 2.00000
127 -3.7963 2.00000
128 -3.7875 2.00000
129 -3.6431 2.00000
130 -3.6182 2.00000
131 -3.4224 2.00000
132 -3.3786 2.00000
133 -3.3354 2.00000
134 -3.3043 2.00000
135 -3.2279 2.00000
136 -3.2007 2.00000
137 -3.0671 2.00000
138 -3.0508 2.00000
139 -3.0371 2.00000
140 -2.9999 2.00000
141 -2.9705 2.00000
142 -2.8915 2.00000
143 -2.8487 2.00000
144 -2.7959 2.00000
145 -2.6234 2.00000
146 -2.6032 2.00000
147 -2.2826 2.00000
148 -2.2710 2.00000
149 -2.2063 2.00000
150 -2.1795 2.00000
151 -2.1545 2.00000
152 -2.1251 2.00000
153 -2.0657 2.00000
154 -1.9831 2.00000
155 -1.9707 2.00000
156 -1.8930 2.00000
157 -1.8455 2.00000
158 -1.8293 2.00000
159 -1.8096 2.00000
160 -1.6739 2.00000
161 -1.6646 2.00000
162 -0.9367 2.01577
163 -0.9035 1.92976
164 -0.7127 0.60743
165 0.4161 -0.00000
166 0.4334 -0.00000
167 0.8861 -0.00000
168 0.8879 -0.00000
169 1.5743 -0.00000
170 1.5897 -0.00000
171 1.6270 -0.00000
172 1.6578 -0.00000
173 1.6890 -0.00000
174 1.7101 -0.00000
175 1.8273 -0.00000
176 1.8418 -0.00000
177 2.0172 -0.00000
178 2.0352 -0.00000
179 2.2300 -0.00000
180 2.2562 -0.00000
181 2.2972 -0.00000
182 2.3063 -0.00000
183 2.3994 -0.00000
184 2.4148 -0.00000
185 2.4185 -0.00000
186 2.4316 -0.00000
187 2.4466 -0.00000
188 2.4529 -0.00000
189 2.6239 -0.00000
190 2.6447 -0.00000
191 2.6754 -0.00000
192 2.7171 -0.00000
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194 2.8823 -0.00000
195 3.3580 -0.00000
196 3.3747 -0.00000
197 3.4350 -0.00000
198 3.4684 -0.00000
199 3.5083 -0.00000
200 3.5301 -0.00000
201 3.5586 -0.00000
202 3.5651 -0.00000
203 3.5849 -0.00000
204 3.6907 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.6878 2.00000
2 -25.3861 2.00000
3 -24.8405 2.00000
4 -24.6932 2.00000
5 -22.4933 2.00000
6 -21.6320 2.00000
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9 -21.3918 2.00000
10 -21.1802 2.00000
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12 -21.1025 2.00000
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14 -21.0968 2.00000
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18 -20.9165 2.00000
19 -20.6413 2.00000
20 -20.6247 2.00000
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22 -19.9713 2.00000
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24 -12.0682 2.00000
25 -12.0521 2.00000
26 -11.5206 2.00000
27 -11.4370 2.00000
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32 -10.3337 2.00000
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34 -10.2738 2.00000
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80 -6.2009 2.00000
81 -6.0992 2.00000
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84 -5.9693 2.00000
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95 -5.3396 2.00000
96 -5.3247 2.00000
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98 -5.2255 2.00000
99 -5.1396 2.00000
100 -5.1002 2.00000
101 -5.0764 2.00000
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soft charge-density along one line, 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 28935.71037-34430.07321 28537.49117 171.39188 -117.83941 23.05759
Hartree 33387.07770-28132.22584 32451.79513 107.23470 -60.17881 15.63447
E(xc) -1328.42746 -1329.69832 -1327.65562 0.24217 -0.04202 -0.18167
Local -66590.81613 58302.84424-65212.49240 -279.25161 160.54292 -43.69799
n-local 891.76130 913.83991 910.79652 0.40407 -3.28226 3.13004
augment -22.50462 -21.41667 -24.39465 -0.15006 2.04749 1.32493
Kinetic 4581.49284 4533.50212 4506.61308 -0.36092 16.55964 0.14037
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1493413 -18.6711094 -13.2901123 -0.4897799 -2.1924547 -0.5922540
in kB -0.8755190 -14.2228519 -10.1238387 -0.3730933 -1.6701182 -0.4511538
external PRESSURE = -8.4074032 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.259E+02 0.623E+03 0.501E+02 -.495E+02 -.644E+03 -.564E+02 0.236E+02 0.211E+02 0.626E+01 -.352E-05 0.105E-02 -.214E-03
0.261E+02 0.624E+03 -.499E+02 -.499E+02 -.645E+03 0.564E+02 0.238E+02 0.210E+02 -.650E+01 -.170E-04 0.313E-03 -.258E-03
-.425E+02 -.452E+03 0.541E+01 0.642E+02 0.473E+03 -.121E+02 -.217E+02 -.215E+02 0.675E+01 -.119E-03 -.917E-03 -.220E-03
-.318E+01 -.203E+03 -.158E+02 0.216E+01 0.198E+03 -.759E+00 0.853E+00 0.514E+01 0.163E+02 -.183E-03 -.892E-04 -.639E-04
0.261E+02 0.625E+03 0.507E+02 -.499E+02 -.646E+03 -.572E+02 0.238E+02 0.210E+02 0.645E+01 -.147E-04 0.363E-03 0.286E-03
0.260E+02 0.621E+03 -.505E+02 -.497E+02 -.642E+03 0.565E+02 0.237E+02 0.207E+02 -.597E+01 -.692E-05 0.103E-02 0.187E-03
0.405E+02 -.865E+02 0.308E+02 -.456E+02 0.875E+02 -.353E+02 0.511E+01 -.961E+00 0.447E+01 0.218E-04 -.159E-03 0.203E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.813E+00 -.467E+01 -.384E-05 0.203E-03 -.166E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.865E+00 0.470E+01 -.733E-06 0.736E-04 -.975E-05
0.404E+02 -.850E+02 -.290E+02 -.454E+02 0.860E+02 0.334E+02 0.502E+01 -.102E+01 -.441E+01 -.762E-05 -.149E-03 0.911E-05
0.326E+02 -.131E+03 0.140E+02 -.373E+02 0.139E+03 -.197E+02 0.377E+01 -.733E+01 0.481E+01 0.212E-05 -.126E-03 -.414E-04
-.415E+02 0.110E+03 -.310E+02 0.468E+02 -.111E+03 0.357E+02 -.529E+01 0.858E+00 -.470E+01 -.623E-06 0.768E-04 0.184E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.872E+00 0.465E+01 0.968E-06 0.198E-03 0.103E-04
-.341E+02 -.119E+03 0.201E+02 0.397E+02 0.125E+03 -.201E+02 -.552E+01 -.605E+01 -.106E+00 -.116E-04 -.114E-03 0.531E-04
0.381E+02 -.837E+02 0.283E+02 -.433E+02 0.847E+02 -.327E+02 0.522E+01 -.997E+00 0.433E+01 0.224E-04 -.142E-03 0.225E-04
-.413E+02 0.109E+03 -.311E+02 0.466E+02 -.110E+03 0.357E+02 -.528E+01 0.822E+00 -.469E+01 0.139E-05 0.194E-03 -.125E-04
-.416E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.866E+00 0.470E+01 -.760E-05 0.731E-04 -.908E-05
0.334E+02 -.843E+02 -.329E+02 -.383E+02 0.852E+02 0.372E+02 0.490E+01 -.909E+00 -.439E+01 -.203E-04 -.156E-03 -.111E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 -.246E-05 0.712E-04 0.166E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.837E+00 0.466E+01 -.848E-05 0.199E-03 0.122E-04
0.133E+02 -.111E+03 -.215E+02 -.140E+02 0.114E+03 0.221E+02 -.569E-01 -.160E+00 0.192E+00 0.160E-03 -.115E-02 -.216E-03
0.343E+02 -.475E+03 -.773E+02 -.416E+02 0.483E+03 0.822E+02 0.730E+01 -.761E+01 -.485E+01 0.490E-03 -.213E-02 -.396E-03
-.221E+03 -.768E+03 -.721E+02 0.266E+03 0.783E+03 0.658E+02 -.441E+02 -.143E+02 0.613E+01 -.209E-03 -.143E-02 -.445E-03
0.424E+02 -.766E+03 0.380E+03 -.467E+02 0.792E+03 -.427E+03 0.470E+01 -.258E+02 0.455E+02 0.261E-03 -.159E-02 0.862E-03
0.527E+02 -.788E+03 -.335E+03 -.639E+02 0.805E+03 0.379E+03 0.111E+02 -.169E+02 -.447E+02 0.452E-04 -.189E-02 -.862E-03
0.215E+03 -.739E+03 0.344E+01 -.250E+03 0.752E+03 0.665E+01 0.346E+02 -.121E+02 -.986E+01 0.243E-03 -.138E-02 0.254E-03
0.529E+02 -.815E+03 -.886E+02 -.548E+02 0.836E+03 0.909E+02 0.211E+01 -.235E+02 -.255E+01 0.122E-03 -.153E-02 -.203E-03
-.199E+03 -.855E+03 0.258E+03 0.206E+03 0.867E+03 -.266E+03 -.598E+01 -.118E+02 0.754E+01 0.463E-03 -.333E-02 -.324E-03
-----------------------------------------------------------------------------------------------
-.103E+03 0.410E+02 0.270E+02 -.171E-12 -.182E-11 0.114E-12 0.103E+03 -.409E+02 -.269E+02 0.164E-02 -.124E-01 -.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50361 7.78480 0.68096 0.001435 -0.002407 0.022168
6.50760 9.75599 4.81635 -0.001975 0.008552 0.009586
0.75531 7.78088 2.08906 0.002541 -0.006117 -0.018902
0.75806 9.70700 3.44459 -0.006374 0.008444 -0.011677
6.56855 13.72509 4.73959 0.035609 -0.368379 -0.361213
0.79044 13.61070 3.32084 -0.021028 -0.050557 0.113595
6.49758 11.61412 0.71530 -0.011139 0.042668 -0.001611
6.47570 5.81232 4.79140 0.000175 -0.008053 -0.013472
0.75971 11.60956 2.08561 0.010199 0.002276 -0.008816
0.72750 5.79425 3.40225 0.001209 -0.017121 0.010207
2.66638 16.61083 5.63541 -2.331741 0.065564 1.671051
6.50590 7.79693 6.11935 0.000757 0.001895 0.018434
6.50823 9.72406 10.17537 -0.007932 0.007973 0.010596
0.75701 7.81560 7.52152 0.001178 0.001478 -0.014593
0.76526 9.79948 8.80684 0.000886 0.003170 -0.001271
6.52490 13.60435 10.29537 0.000296 -0.089834 -0.184081
0.77587 13.72349 8.90018 -0.227608 -1.998831 1.165169
6.51896 11.75626 6.08490 0.001490 -0.033377 0.007802
6.47560 5.79325 10.21566 0.006011 -0.015555 -0.009328
0.76736 11.78538 7.49464 -0.019624 0.001078 -0.005168
0.72903 5.81876 8.83231 0.004764 -0.016396 0.004300
2.67154 7.78474 0.68203 0.003095 -0.001589 0.025297
2.67784 9.74296 4.81018 0.005949 0.016336 -0.011721
4.58814 7.78687 2.08805 0.001350 0.008491 -0.016972
4.59518 9.71484 3.44372 0.000322 0.016437 0.001666
2.69863 13.65907 4.70971 0.019266 -0.618694 -0.575602
4.64178 13.68397 3.36891 0.060636 -0.301926 0.055578
2.69501 11.60945 0.73072 0.003021 0.037037 0.000742
2.64309 5.80576 4.79056 0.005565 -0.013848 -0.027205
4.60486 11.65071 2.13240 -0.017200 -0.025996 0.015370
4.55962 5.79954 3.40216 0.003847 -0.009712 0.018973
2.67004 7.78859 6.11825 0.001697 0.011246 0.028262
2.68266 9.72562 10.17982 0.003121 0.010235 0.008737
4.58747 7.80346 7.51444 0.007951 -0.001428 -0.020870
4.59516 9.77826 8.80221 -0.006567 -0.001922 0.007298
2.69022 13.59666 10.31586 -0.066710 -0.075220 -0.198898
4.59068 13.68370 8.90144 -0.010299 -0.234976 0.329759
2.68460 11.72967 6.09071 0.015255 -0.018860 0.038231
2.64433 5.79343 10.21702 0.003733 -0.017801 -0.011962
4.60243 11.76010 7.49304 0.002565 0.024216 -0.011893
4.55960 5.81245 8.83119 0.002351 -0.016220 0.006432
4.58875 16.72730 8.03312 1.051365 -0.394715 0.762100
2.59750 14.96784 5.69230 0.857112 0.981720 0.007179
0.86155 14.93240 2.28133 0.021923 0.047045 0.013871
2.55989 4.50477 5.86188 0.002122 0.017514 -0.001301
0.64268 4.48496 2.34097 -0.001936 0.011420 -0.001380
2.77471 14.92115 0.50273 0.045007 0.067908 0.065366
0.85746 15.14975 8.28384 1.273878 0.774302 0.016629
2.55958 4.48776 0.44511 -0.001208 0.011883 -0.001141
0.64538 4.53375 7.74222 -0.000724 0.013246 -0.002091
6.58086 15.02803 5.73231 -0.203021 0.277136 0.314713
4.72186 14.94102 2.26192 -0.050654 0.191192 0.116308
6.39048 4.51409 5.86593 0.000576 0.014751 -0.002184
4.47681 4.49105 2.33965 -0.001856 0.015731 0.001329
6.60562 14.93538 0.47668 -0.003660 0.056616 0.066333
4.54785 15.08796 8.04890 -0.166543 0.395427 -0.243122
6.39207 4.48783 0.44409 -0.002358 0.014613 -0.001036
4.47531 4.52442 7.74492 -0.000585 0.011098 -0.002242
0.09554 15.03838 1.63130 -0.015542 -0.010638 -0.012491
7.15076 4.43111 6.51835 0.001686 -0.006302 -0.002004
1.40107 4.39558 1.68894 0.002643 -0.005689 -0.000006
2.01004 15.03625 1.15601 -0.003188 -0.014908 -0.029120
0.46983 15.85528 7.80668 -0.951139 1.304793 -0.955248
7.14993 4.39925 1.09720 0.001927 -0.007186 -0.003908
1.40712 4.44211 7.09252 0.000452 -0.007769 0.001823
7.25681 15.73281 5.72420 0.135417 0.142654 -0.156329
3.93893 15.05279 1.63319 -0.045096 -0.018270 -0.054081
3.31888 4.42094 6.51526 0.004714 -0.006963 -0.002082
5.23492 4.40148 1.68709 0.001650 -0.005346 0.001362
5.84452 15.03630 1.14071 0.039864 0.001243 -0.057718
3.31841 4.39933 1.09695 -0.000404 -0.005092 -0.002042
5.23633 4.43783 7.09358 0.002567 -0.009180 0.000831
3.44437 18.74533 6.97765 -0.785575 2.739021 0.781104
3.54790 17.37766 6.86586 0.002749 0.534582 0.087069
6.11850 17.13388 7.81950 -0.012458 0.070161 -0.124080
2.55330 17.25878 4.23994 0.383747 -0.049364 -1.953403
4.22034 17.23669 9.49582 -0.167974 0.034152 -0.089516
1.10187 16.88206 6.09616 -0.174491 -0.061625 0.223580
3.29593 20.05598 7.20395 0.229263 -3.139689 -0.202298
4.28499 18.42430 5.53607 1.051671 -0.307747 -0.624773
-----------------------------------------------------------------------------------
total drift: 0.052556 0.030398 0.089330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.9116359044 eV
energy without entropy= -442.8919449781 energy(sigma->0) = -442.90507226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.929 0.172 1.805
6 0.709 0.929 0.152 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.917 0.149 1.771
11 0.631 0.956 0.486 2.073
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.920 0.060 1.703
16 0.713 0.920 0.151 1.784
17 0.703 0.946 0.219 1.867
18 0.726 0.920 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.918 0.055 1.698
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.706 0.929 0.171 1.806
27 0.709 0.923 0.153 1.784
28 0.725 0.940 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.932 0.058 1.717
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.922 0.152 1.786
37 0.705 0.911 0.167 1.783
38 0.724 0.924 0.056 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.055 1.699
41 0.706 0.916 0.149 1.770
42 0.628 0.960 0.490 2.079
43 1.243 2.963 0.006 4.212
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.228 3.037 0.008 4.274
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.241 2.957 0.010 4.208
52 1.246 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.155 0.007 0.001 0.163
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.092 0.003 0.000 0.095
74 1.005 2.092 0.009 3.106
75 1.473 3.753 0.006 5.232
76 1.477 3.764 0.007 5.248
77 1.475 3.747 0.006 5.228
78 1.470 3.758 0.004 5.232
79 1.479 3.645 0.002 5.126
80 1.502 3.596 0.002 5.100
--------------------------------------------------
tot 61.79 110.49 5.09 177.37
total amount of memory used by VASP MPI-rank0 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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): 828.948
User time (sec): 826.576
System time (sec): 2.372
Elapsed time (sec): 829.132
Maximum memory used (kb): 1595044.
Average memory used (kb): N/A
Minor page faults: 172960
Major page faults: 0
Voluntary context switches: 11072