./iterations/neb0_image09_iter73_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 2024.09.20 00:31:37
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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.39
6 0.106 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.660 0.518- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.37
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.61 38 2.38 6 2.38 27 2.38
27 0.609 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.197- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.59 77 1.60 56 1.67 74 1.68
43 0.342 0.592 0.524- 26 1.61 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.779- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.114 0.625 0.700- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.947 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.433 0.754 0.656- 79 0.98
74 0.439 0.689 0.648- 42 1.68 11 1.73
75 0.781 0.682 0.718- 42 1.59
76 0.266 0.684 0.394- 11 1.62
77 0.548 0.679 0.886- 42 1.60
78 0.140 0.661 0.584- 11 1.79
79 0.437 0.793 0.659- 73 0.98
80 0.554 0.659 0.452- 11 1.69
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)
0.849711980 0.307908510 0.062691690
0.850123810 0.385260260 0.444542400
0.099648070 0.307621720 0.192811300
0.099916410 0.383578120 0.318289600
0.861298060 0.542352130 0.439343500
0.105521640 0.537995200 0.304804320
0.849498430 0.458867480 0.065646910
0.845870200 0.229860560 0.442278770
0.100135360 0.458626140 0.192900800
0.095713830 0.229126720 0.313736150
0.353614800 0.659552760 0.517671250
0.850086770 0.308119110 0.565182230
0.850210620 0.384441910 0.938272830
0.100072120 0.309531220 0.694388200
0.100805030 0.388244570 0.812256610
0.852068110 0.537829970 0.951137990
0.103517930 0.543629530 0.820854140
0.851245480 0.464267730 0.560811160
0.846064280 0.229203960 0.942596810
0.101280950 0.466964170 0.690806190
0.096306870 0.230443960 0.814892910
0.349548620 0.307831820 0.062756440
0.350117550 0.385403690 0.444146670
0.599570110 0.308069190 0.192710240
0.600376660 0.384033950 0.318445600
0.354423610 0.541340450 0.435348620
0.609120130 0.541154910 0.310157870
0.353442680 0.458586140 0.068479780
0.345613830 0.229852110 0.442072180
0.603401080 0.460463640 0.197464640
0.595811050 0.229545950 0.313860940
0.349241250 0.308165910 0.564554220
0.350613670 0.384579820 0.939384760
0.599310860 0.308724940 0.693550190
0.600025400 0.386847500 0.812263070
0.353385710 0.536957180 0.953873860
0.599983840 0.541739010 0.819325340
0.351372820 0.464366770 0.560705190
0.346250310 0.229154670 0.942748220
0.601040020 0.465134910 0.691105610
0.596000800 0.229931760 0.814610190
0.586768510 0.663046330 0.745991350
0.341711040 0.592360830 0.523863740
0.112606990 0.589644840 0.208358850
0.334854920 0.178391310 0.540562170
0.084658920 0.177413930 0.215967500
0.363933570 0.589212390 0.047261950
0.111486950 0.604469740 0.778595280
0.334852020 0.177669200 0.041106380
0.084971450 0.179876960 0.713967580
0.875262260 0.590584070 0.538841370
0.617403470 0.591108110 0.209444900
0.834691380 0.178404830 0.540789300
0.585021540 0.177887520 0.215881320
0.861139140 0.590103760 0.044694510
0.592332710 0.597296180 0.745020330
0.834907010 0.177671880 0.040852210
0.584911040 0.179091920 0.714415520
0.012014660 0.594187580 0.148921970
0.933812630 0.175199790 0.601056110
0.183636420 0.173826710 0.155832930
0.263231570 0.594246880 0.106796010
0.114359780 0.625455990 0.700138510
0.933892640 0.173980920 0.100949850
0.184530820 0.176001650 0.654244020
0.946906430 0.622773440 0.528768420
0.514777890 0.595640410 0.151976590
0.434064950 0.174822510 0.600575120
0.683984150 0.174287400 0.155722110
0.761724090 0.594747400 0.105934670
0.433881760 0.174126520 0.101223850
0.684226760 0.175477390 0.654404980
0.432836590 0.754250170 0.656146850
0.439384250 0.688789180 0.648205110
0.781450570 0.681624950 0.717956370
0.265620640 0.683836220 0.394431770
0.547964700 0.678588620 0.886291660
0.140038790 0.660619850 0.584444390
0.436990470 0.792911800 0.659422710
0.553838420 0.659495060 0.451713750
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)
0.84971198 0.30790851 0.06269169
0.85012381 0.38526026 0.44454240
0.09964807 0.30762172 0.19281130
0.09991641 0.38357812 0.31828960
0.86129806 0.54235213 0.43934350
0.10552164 0.53799520 0.30480432
0.84949843 0.45886748 0.06564691
0.84587020 0.22986056 0.44227877
0.10013536 0.45862614 0.19290080
0.09571383 0.22912672 0.31373615
0.35361480 0.65955276 0.51767125
0.85008677 0.30811911 0.56518223
0.85021062 0.38444191 0.93827283
0.10007212 0.30953122 0.69438820
0.10080503 0.38824457 0.81225661
0.85206811 0.53782997 0.95113799
0.10351793 0.54362953 0.82085414
0.85124548 0.46426773 0.56081116
0.84606428 0.22920396 0.94259681
0.10128095 0.46696417 0.69080619
0.09630687 0.23044396 0.81489291
0.34954862 0.30783182 0.06275644
0.35011755 0.38540369 0.44414667
0.59957011 0.30806919 0.19271024
0.60037666 0.38403395 0.31844560
0.35442361 0.54134045 0.43534862
0.60912013 0.54115491 0.31015787
0.35344268 0.45858614 0.06847978
0.34561383 0.22985211 0.44207218
0.60340108 0.46046364 0.19746464
0.59581105 0.22954595 0.31386094
0.34924125 0.30816591 0.56455422
0.35061367 0.38457982 0.93938476
0.59931086 0.30872494 0.69355019
0.60002540 0.38684750 0.81226307
0.35338571 0.53695718 0.95387386
0.59998384 0.54173901 0.81932534
0.35137282 0.46436677 0.56070519
0.34625031 0.22915467 0.94274822
0.60104002 0.46513491 0.69110561
0.59600080 0.22993176 0.81461019
0.58676851 0.66304633 0.74599135
0.34171104 0.59236083 0.52386374
0.11260699 0.58964484 0.20835885
0.33485492 0.17839131 0.54056217
0.08465892 0.17741393 0.21596750
0.36393357 0.58921239 0.04726195
0.11148695 0.60446974 0.77859528
0.33485202 0.17766920 0.04110638
0.08497145 0.17987696 0.71396758
0.87526226 0.59058407 0.53884137
0.61740347 0.59110811 0.20944490
0.83469138 0.17840483 0.54078930
0.58502154 0.17788752 0.21588132
0.86113914 0.59010376 0.04469451
0.59233271 0.59729618 0.74502033
0.83490701 0.17767188 0.04085221
0.58491104 0.17909192 0.71441552
0.01201466 0.59418758 0.14892197
0.93381263 0.17519979 0.60105611
0.18363642 0.17382671 0.15583293
0.26323157 0.59424688 0.10679601
0.11435978 0.62545599 0.70013851
0.93389264 0.17398092 0.10094985
0.18453082 0.17600165 0.65424402
0.94690643 0.62277344 0.52876842
0.51477789 0.59564041 0.15197659
0.43406495 0.17482251 0.60057512
0.68398415 0.17428740 0.15572211
0.76172409 0.59474740 0.10593467
0.43388176 0.17412652 0.10122385
0.68422676 0.17547739 0.65440498
0.43283659 0.75425017 0.65614685
0.43938425 0.68878918 0.64820511
0.78145057 0.68162495 0.71795637
0.26562064 0.68383622 0.39443177
0.54796470 0.67858862 0.88629166
0.14003879 0.66061985 0.58444439
0.43699047 0.79291180 0.65942271
0.55383842 0.65949506 0.45171375
position of ions in cartesian coordinates (Angst):
6.51142787 7.79815251 0.67940614
6.51458377 9.75717840 4.81762157
0.76361313 7.79088921 2.08954619
0.76566944 9.71457618 3.44938715
6.60021316 13.73571851 4.76127974
0.80862288 13.62537403 3.30324366
6.50979142 11.62136957 0.71143263
6.48198793 5.82149451 4.79309002
0.76734728 11.61525735 2.09051612
0.73346465 5.80290914 3.40004023
2.70978557 16.70396511 5.61013793
6.51429993 7.80348620 6.12502677
6.51524900 9.73645270 10.16830661
0.76686266 7.83924958 7.52526546
0.77247903 9.83275963 8.80263607
6.52948313 13.62118939 10.30772969
0.79326825 13.76807020 8.89580974
6.52317924 11.75813738 6.07765635
6.48347518 5.80486533 10.21516671
0.77612605 11.82642796 7.48644629
0.73800918 5.83626982 8.83120634
2.67862603 7.79621024 0.68010786
2.68298580 9.76081093 4.81333294
4.59456571 7.80222192 2.08845098
4.60074638 9.72612062 3.45107776
2.71598357 13.71009650 4.71798619
4.66774847 13.70539748 3.36126148
2.70846660 11.61424430 0.74213318
2.64847334 5.82128051 4.79085115
4.62392282 11.66179424 2.13997564
4.56575966 5.81352664 3.40139261
2.67627062 7.80467147 6.11822087
2.68678761 9.73994544 10.18035688
4.59257905 7.81882958 7.51618373
4.59805464 9.79737715 8.80270608
2.70803003 13.59908493 10.33737903
4.59773616 13.72019052 8.87924173
2.69260506 11.76064569 6.07650793
2.65335075 5.80361700 10.21680757
4.60582978 11.78009976 7.48969118
4.56721373 5.82329774 8.82814243
4.49646577 16.79244396 8.08450222
2.61856587 15.00224885 5.67724755
0.86291863 14.93346315 2.25803903
2.56602674 4.51797400 5.85821278
0.64874977 4.49322067 2.34049595
2.78885934 14.92251083 0.51219004
0.85433565 15.30892153 8.43783948
2.56600451 4.49968569 0.44548053
0.65114472 4.55559986 7.73745230
6.70722222 14.95725027 5.83956403
4.73122453 14.97052222 2.26980884
6.39632351 4.51831641 5.86067425
4.48307856 4.50521491 2.33956199
6.59899534 14.94508585 0.48436603
4.53910479 15.12724251 8.07397902
6.39797591 4.49975357 0.44272602
4.48223179 4.53571778 7.74230674
0.09206954 15.04851349 1.61390611
7.15589956 4.43714492 6.51380134
1.40722425 4.40237002 1.68880198
2.01716984 15.05001533 1.15737613
0.87635043 15.84042349 7.58758307
7.15651269 4.40627558 1.09401977
1.41407813 4.45745299 7.09021255
7.25623866 15.77248470 5.73040085
3.94479445 15.08530815 1.64700982
3.32628312 4.42758985 6.50858872
5.24143894 4.41403755 1.68760099
5.83716787 15.06269160 1.14804156
3.32487932 4.40996307 1.09698918
5.24329808 4.44417547 7.09195691
3.31687007 19.10229066 7.11083401
3.36704545 17.44441253 7.02476731
5.98833386 17.26296981 7.78067985
2.03547753 17.31897287 4.27455964
4.19910829 17.18607111 9.60497316
1.07313125 16.73099045 6.33377581
3.34870167 20.08144283 7.14633536
4.24411920 16.70250379 4.89533935
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2351
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097134E+04 (-0.1161137E+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 = 24075.02725444
-Hartree energ DENC = -38248.73351588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25962776
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00572640
eigenvalues EBANDS = -539.51256091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.13388469 eV
energy without entropy = 2097.12815830 energy(sigma->0) = 2097.13197590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2236594E+04 (-0.2144289E+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 = 24075.02725444
-Hartree energ DENC = -38248.73351588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25962776
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02030617
eigenvalues EBANDS = -2776.12108572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.46006034 eV
energy without entropy = -139.48036651 energy(sigma->0) = -139.46682906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3266830E+03 (-0.3231832E+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 = 24075.02725444
-Hartree energ DENC = -38248.73351588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25962776
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01471398
eigenvalues EBANDS = -3102.76904241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.14303718 eV
energy without entropy = -466.12832320 energy(sigma->0) = -466.13813252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1310552E+02 (-0.1304828E+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 = 24075.02725444
-Hartree energ DENC = -38248.73351588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25962776
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01613254
eigenvalues EBANDS = -3115.87314546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.24855879 eV
energy without entropy = -479.23242624 energy(sigma->0) = -479.24318127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4820017E+00 (-0.4817369E+00)
number of electron 325.9999875 magnetization
augmentation part 12.2071433 magnetization
Broyden mixing:
rms(total) = 0.42753E+01 rms(broyden)= 0.42720E+01
rms(prec ) = 0.44580E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38248.73351588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25962776
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01622271
eigenvalues EBANDS = -3116.35505695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.73056045 eV
energy without entropy = -479.71433774 energy(sigma->0) = -479.72515288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3266757E+02 (-0.1431086E+02)
number of electron 325.9999886 magnetization
augmentation part 9.4491836 magnetization
Broyden mixing:
rms(total) = 0.27125E+01 rms(broyden)= 0.27106E+01
rms(prec ) = 0.27740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38654.28799695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.49408848
PAW double counting = 19909.72548539 -19240.74677892
entropy T*S EENTRO = 0.01710828
eigenvalues EBANDS = -2698.17402657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.06299165 eV
energy without entropy = -447.08009993 energy(sigma->0) = -447.06869441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2118119E+01 (-0.7745564E+01)
number of electron 325.9999904 magnetization
augmentation part 9.1056691 magnetization
Broyden mixing:
rms(total) = 0.13684E+01 rms(broyden)= 0.13666E+01
rms(prec ) = 0.14352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
1.1972 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38710.37292579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51531403
PAW double counting = 26895.32385558 -26226.38858541
entropy T*S EENTRO = -0.01558743
eigenvalues EBANDS = -2648.15231059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.18111095 eV
energy without entropy = -449.16552352 energy(sigma->0) = -449.17591514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.3008885E+01 (-0.8149529E+00)
number of electron 325.9999893 magnetization
augmentation part 9.1225043 magnetization
Broyden mixing:
rms(total) = 0.79252E+00 rms(broyden)= 0.79119E+00
rms(prec ) = 0.83205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
1.5377 1.1202 0.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38718.47229457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.06326314
PAW double counting = 30834.11497316 -30164.75962318
entropy T*S EENTRO = -0.03811637
eigenvalues EBANDS = -2639.98955693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17222611 eV
energy without entropy = -446.13410973 energy(sigma->0) = -446.15952065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4855265E+00 (-0.1016775E+01)
number of electron 325.9999900 magnetization
augmentation part 9.4094209 magnetization
Broyden mixing:
rms(total) = 0.44508E+00 rms(broyden)= 0.44270E+00
rms(prec ) = 0.51761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.1576 0.9644 0.9644 0.4800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38739.91371257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.01637270
PAW double counting = 33383.84868392 -32714.41115608
entropy T*S EENTRO = -0.00935456
eigenvalues EBANDS = -2621.09771468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.65775262 eV
energy without entropy = -446.64839807 energy(sigma->0) = -446.65463444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5363624E+00 (-0.5057210E-01)
number of electron 325.9999891 magnetization
augmentation part 9.1635989 magnetization
Broyden mixing:
rms(total) = 0.48624E+00 rms(broyden)= 0.48363E+00
rms(prec ) = 0.54371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.2009 1.1003 1.1003 0.7834 0.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.41894201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54128494
PAW double counting = 34953.23158364 -34284.03988214
entropy T*S EENTRO = -0.03113246
eigenvalues EBANDS = -2599.31343087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12139026 eV
energy without entropy = -446.09025780 energy(sigma->0) = -446.11101277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1524924E+00 (-0.4674432E+00)
number of electron 325.9999902 magnetization
augmentation part 9.3178663 magnetization
Broyden mixing:
rms(total) = 0.40735E+00 rms(broyden)= 0.40419E+00
rms(prec ) = 0.47234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.3430 1.4132 0.9431 0.9431 0.6443 0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38769.20542727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87915073
PAW double counting = 34943.57353314 -34274.30733525
entropy T*S EENTRO = -0.00018246
eigenvalues EBANDS = -2594.12275024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27388270 eV
energy without entropy = -446.27370024 energy(sigma->0) = -446.27382188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2795653E+00 (-0.7832914E-01)
number of electron 325.9999895 magnetization
augmentation part 9.1714638 magnetization
Broyden mixing:
rms(total) = 0.18849E+00 rms(broyden)= 0.18577E+00
rms(prec ) = 0.20958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.3471 2.3471 0.9888 0.9888 0.9369 0.5957 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38768.34327591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15810971
PAW double counting = 35024.96253520 -34355.63977166
entropy T*S EENTRO = -0.06929392
eigenvalues EBANDS = -2594.97174945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99431739 eV
energy without entropy = -445.92502347 energy(sigma->0) = -445.97121942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1597017E-01 (-0.5612907E-01)
number of electron 325.9999899 magnetization
augmentation part 9.2877787 magnetization
Broyden mixing:
rms(total) = 0.20241E+00 rms(broyden)= 0.20126E+00
rms(prec ) = 0.23740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
2.4198 2.4198 0.9593 0.9593 0.8846 0.7917 0.5182 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38764.55305373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93288017
PAW double counting = 34726.01638058 -34056.54112748
entropy T*S EENTRO = -0.05645072
eigenvalues EBANDS = -2598.71804502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01028756 eV
energy without entropy = -445.95383683 energy(sigma->0) = -445.99147065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2736427E-01 (-0.6935872E-02)
number of electron 325.9999897 magnetization
augmentation part 9.2486292 magnetization
Broyden mixing:
rms(total) = 0.32247E-01 rms(broyden)= 0.30706E-01
rms(prec ) = 0.37346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
2.4044 2.4044 1.2123 0.9519 0.9519 0.7377 0.7377 0.4846 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38764.37991111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01003542
PAW double counting = 34697.49004738 -34028.01206832
entropy T*S EENTRO = -0.07844197
eigenvalues EBANDS = -2598.92171333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98292328 eV
energy without entropy = -445.90448131 energy(sigma->0) = -445.95677596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4364391E-02 (-0.1858970E-02)
number of electron 325.9999896 magnetization
augmentation part 9.2235086 magnetization
Broyden mixing:
rms(total) = 0.48479E-01 rms(broyden)= 0.47970E-01
rms(prec ) = 0.55165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
2.8190 2.4764 1.3166 0.9138 0.9138 0.9014 0.9014 0.6387 0.5188 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38765.23638522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10739565
PAW double counting = 34718.67557548 -34049.21482775
entropy T*S EENTRO = -0.07941597
eigenvalues EBANDS = -2598.14875851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98728768 eV
energy without entropy = -445.90787171 energy(sigma->0) = -445.96081569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1179961E-02 (-0.6407123E-03)
number of electron 325.9999896 magnetization
augmentation part 9.2370405 magnetization
Broyden mixing:
rms(total) = 0.10973E-01 rms(broyden)= 0.10669E-01
rms(prec ) = 0.14613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
2.7858 2.4346 1.8845 1.0077 1.0077 0.8896 0.8896 0.7089 0.7089 0.5191
0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38764.55880420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09828494
PAW double counting = 34664.45591833 -33994.96756949
entropy T*S EENTRO = -0.07954851
eigenvalues EBANDS = -2598.84587735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98846764 eV
energy without entropy = -445.90891913 energy(sigma->0) = -445.96195147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2126537E-02 (-0.8904099E-04)
number of electron 325.9999896 magnetization
augmentation part 9.2369808 magnetization
Broyden mixing:
rms(total) = 0.10094E-01 rms(broyden)= 0.10083E-01
rms(prec ) = 0.13237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
3.3578 2.3232 2.3232 0.9197 0.9197 0.9923 0.9923 0.9660 0.7168 0.7168
0.5215 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38764.54327716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12108486
PAW double counting = 34662.13846143 -33992.65895732
entropy T*S EENTRO = -0.07937715
eigenvalues EBANDS = -2598.87765748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99059417 eV
energy without entropy = -445.91121702 energy(sigma->0) = -445.96413512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3625974E-02 (-0.2366628E-03)
number of electron 325.9999896 magnetization
augmentation part 9.2266171 magnetization
Broyden mixing:
rms(total) = 0.27989E-01 rms(broyden)= 0.27853E-01
rms(prec ) = 0.32236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
3.3467 2.5920 2.5625 1.3734 0.9063 0.9063 0.9796 0.9796 0.8732 0.6719
0.6719 0.3184 0.5179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.98856501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13291384
PAW double counting = 34657.42069476 -33987.94422616
entropy T*S EENTRO = -0.07972285
eigenvalues EBANDS = -2599.44444337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99422015 eV
energy without entropy = -445.91449730 energy(sigma->0) = -445.96764586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1320425E-02 (-0.2273362E-03)
number of electron 325.9999896 magnetization
augmentation part 9.2373936 magnetization
Broyden mixing:
rms(total) = 0.10740E-01 rms(broyden)= 0.10485E-01
rms(prec ) = 0.12469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
3.6306 2.5579 2.5579 1.6413 0.9079 0.9079 0.9206 0.9206 0.9112 0.9112
0.3184 0.6487 0.6487 0.5184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.67849084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11430374
PAW double counting = 34656.33841304 -33986.86032197
entropy T*S EENTRO = -0.07936469
eigenvalues EBANDS = -2599.73920850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99554057 eV
energy without entropy = -445.91617588 energy(sigma->0) = -445.96908568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1400995E-02 (-0.1686732E-03)
number of electron 325.9999896 magnetization
augmentation part 9.2288405 magnetization
Broyden mixing:
rms(total) = 0.24413E-01 rms(broyden)= 0.24315E-01
rms(prec ) = 0.28133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
4.2151 2.8172 2.4071 1.8300 0.9591 0.9591 0.9628 0.9628 0.9854 0.9854
0.3184 0.6856 0.6856 0.5396 0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.38721723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11536387
PAW double counting = 34657.86808348 -33988.38837524
entropy T*S EENTRO = -0.07974511
eigenvalues EBANDS = -2600.03417999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99694157 eV
energy without entropy = -445.91719646 energy(sigma->0) = -445.97035986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5104290E-03 (-0.1065854E-03)
number of electron 325.9999896 magnetization
augmentation part 9.2366089 magnetization
Broyden mixing:
rms(total) = 0.57416E-02 rms(broyden)= 0.54657E-02
rms(prec ) = 0.62849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
5.1945 2.9832 2.4236 2.0096 1.2188 0.8942 0.8942 0.9556 0.9556 0.9524
0.3184 0.7776 0.7776 0.5887 0.5887 0.5069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.25809439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10940787
PAW double counting = 34657.69138255 -33988.20827945
entropy T*S EENTRO = -0.07948121
eigenvalues EBANDS = -2600.16151602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99745200 eV
energy without entropy = -445.91797079 energy(sigma->0) = -445.97095826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4541131E-03 (-0.2204548E-04)
number of electron 325.9999896 magnetization
augmentation part 9.2380614 magnetization
Broyden mixing:
rms(total) = 0.11468E-01 rms(broyden)= 0.11443E-01
rms(prec ) = 0.13099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
5.6777 2.9736 2.4414 2.0754 1.4606 0.8753 0.8753 0.8952 0.8952 0.9673
0.9673 0.3184 0.7201 0.7201 0.5132 0.5805 0.5805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.22500382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11066219
PAW double counting = 34660.20533088 -33990.72353510
entropy T*S EENTRO = -0.07938550
eigenvalues EBANDS = -2600.19510340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99790611 eV
energy without entropy = -445.91852061 energy(sigma->0) = -445.97144428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.9405648E-04 (-0.4904554E-05)
number of electron 325.9999896 magnetization
augmentation part 9.2374761 magnetization
Broyden mixing:
rms(total) = 0.97406E-02 rms(broyden)= 0.97404E-02
rms(prec ) = 0.11200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
6.0328 2.9116 2.3524 2.3524 1.5273 0.9819 0.9819 0.9020 0.9020 0.9591
0.9591 0.3184 0.7684 0.7684 0.7923 0.6169 0.5717 0.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.21425980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11143504
PAW double counting = 34661.62566603 -33992.14573253
entropy T*S EENTRO = -0.07943099
eigenvalues EBANDS = -2600.20480657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99800017 eV
energy without entropy = -445.91856918 energy(sigma->0) = -445.97152317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.8228135E-04 (-0.2887864E-04)
number of electron 325.9999896 magnetization
augmentation part 9.2344600 magnetization
Broyden mixing:
rms(total) = 0.29509E-02 rms(broyden)= 0.28071E-02
rms(prec ) = 0.33081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
6.7996 2.7140 2.6298 2.6298 1.4841 1.0045 1.0045 0.9198 0.9198 0.9859
0.9859 0.8902 0.8902 0.3184 0.7546 0.7546 0.6577 0.5071 0.5527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.15779288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11215048
PAW double counting = 34661.92037669 -33992.44082145
entropy T*S EENTRO = -0.07966141
eigenvalues EBANDS = -2600.26146252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99808245 eV
energy without entropy = -445.91842104 energy(sigma->0) = -445.97152865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1227629E-03 (-0.3596008E-05)
number of electron 325.9999896 magnetization
augmentation part 9.2352298 magnetization
Broyden mixing:
rms(total) = 0.81118E-03 rms(broyden)= 0.80618E-03
rms(prec ) = 0.91909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
7.0026 3.1464 2.6234 2.2493 1.6907 1.4889 0.9706 0.9706 0.9094 0.9094
0.9719 0.9719 0.3184 0.8443 0.8068 0.8068 0.6788 0.6788 0.5532 0.5068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.14478604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11165895
PAW double counting = 34661.62030839 -33992.14058377
entropy T*S EENTRO = -0.07960851
eigenvalues EBANDS = -2600.27432288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99820521 eV
energy without entropy = -445.91859670 energy(sigma->0) = -445.97166904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.7458160E-04 (-0.1900671E-05)
number of electron 325.9999896 magnetization
augmentation part 9.2343098 magnetization
Broyden mixing:
rms(total) = 0.27483E-02 rms(broyden)= 0.27387E-02
rms(prec ) = 0.31654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
7.3419 3.2829 2.4768 2.4768 2.0631 1.0628 1.0628 1.3787 0.9273 0.9273
0.9924 0.9924 0.3184 0.8582 0.8582 0.8313 0.8313 0.7286 0.6525 0.5535
0.5067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.14047912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11305344
PAW double counting = 34663.12531089 -33993.64608215
entropy T*S EENTRO = -0.07965046
eigenvalues EBANDS = -2600.27956104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99827979 eV
energy without entropy = -445.91862934 energy(sigma->0) = -445.97172964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3088191E-04 (-0.1310270E-05)
number of electron 325.9999896 magnetization
augmentation part 9.2350028 magnetization
Broyden mixing:
rms(total) = 0.38058E-03 rms(broyden)= 0.33729E-03
rms(prec ) = 0.37935E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
7.4356 3.4378 3.0176 2.5440 1.8019 1.8019 1.0376 1.0376 1.1028 1.1028
0.9238 0.9238 0.9289 0.9289 0.3184 0.8190 0.8190 0.7330 0.7330 0.6474
0.5525 0.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.13635115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11269687
PAW double counting = 34662.61711353 -33993.13773107
entropy T*S EENTRO = -0.07960040
eigenvalues EBANDS = -2600.28356711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99831067 eV
energy without entropy = -445.91871028 energy(sigma->0) = -445.97177721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2411427E-04 (-0.4313268E-06)
number of electron 325.9999896 magnetization
augmentation part 9.2350202 magnetization
Broyden mixing:
rms(total) = 0.22515E-03 rms(broyden)= 0.22352E-03
rms(prec ) = 0.24300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
7.4935 3.6813 2.8102 2.5635 1.8265 1.8265 1.0385 1.0385 1.1526 1.1526
0.9204 0.9204 0.9822 0.9822 0.3184 0.8181 0.8181 0.8208 0.5065 0.7020
0.6661 0.5516 0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.11705844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11230754
PAW double counting = 34661.85998708 -33992.38019796
entropy T*S EENTRO = -0.07960993
eigenvalues EBANDS = -2600.30289172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99833479 eV
energy without entropy = -445.91872486 energy(sigma->0) = -445.97179815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4256675E-05 (-0.8467661E-07)
number of electron 325.9999896 magnetization
augmentation part 9.2350202 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.02725444
-Hartree energ DENC = -38763.11008371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11211294
PAW double counting = 34661.80986868 -33992.33009070
entropy T*S EENTRO = -0.07961343
eigenvalues EBANDS = -2600.30966147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99833905 eV
energy without entropy = -445.91872562 energy(sigma->0) = -445.97180124
--------------------------------------------------------------------------------------------------------
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 -89.9476 2 -89.9527 3 -89.9404 4 -89.9335 5 -90.0887
6 -90.1197 7 -89.8282 8 -90.2900 9 -89.8198 10 -90.2804
11 -89.7257 12 -89.9101 13 -89.9484 14 -89.9375 15 -90.0290
16 -90.2542 17 -90.1916 18 -89.9322 19 -90.2753 20 -89.9892
21 -90.2906 22 -89.9447 23 -89.9591 24 -89.9463 25 -89.9245
26 -90.0154 27 -90.1756 28 -89.8185 29 -90.2899 30 -89.8447
31 -90.2850 32 -89.9118 33 -89.9543 34 -89.9229 35 -89.9987
36 -90.2190 37 -90.3192 38 -89.9281 39 -90.2739 40 -89.9895
41 -90.2876 42 -89.9803 43 -76.0756 44 -76.8674 45 -77.0609
46 -77.0609 47 -76.8225 48 -76.2281 49 -77.0624 50 -77.0686
51 -76.3866 52 -76.8619 53 -77.0532 54 -77.0624 55 -76.8513
56 -76.5429 57 -77.0647 58 -77.0579 59 -40.0372 60 -40.3687
61 -40.3960 62 -39.9525 63 -39.2794 64 -40.3971 65 -40.3703
66 -39.8933 67 -40.0326 68 -40.3809 69 -40.3952 70 -39.9242
71 -40.3955 72 -40.3655 73 -37.4743 74 -67.8220 75 -80.1901
76 -79.4356 77 -80.2336 78 -79.6060 79 -77.7633 80 -79.0930
E-fermi : -0.9680 XC(G=0): -5.5306 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6507 2.00000
2 -24.1382 2.00000
3 -24.0105 2.00000
4 -23.3045 2.00000
5 -22.8875 2.00000
6 -22.0041 2.00000
7 -21.8002 2.00000
8 -21.7568 2.00000
9 -21.7031 2.00000
10 -21.2715 2.00000
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19 -20.5532 2.00000
20 -20.4977 2.00000
21 -20.3368 2.00000
22 -20.0716 2.00000
23 -14.8170 2.00000
24 -12.4524 2.00000
25 -11.7567 2.00000
26 -11.4474 2.00000
27 -11.3811 2.00000
28 -11.0117 2.00000
29 -10.9559 2.00000
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31 -10.6414 2.00000
32 -10.4981 2.00000
33 -10.4879 2.00000
34 -10.3762 2.00000
35 -10.3682 2.00000
36 -10.2366 2.00000
37 -10.1910 2.00000
38 -10.1433 2.00000
39 -10.1234 2.00000
40 -10.0803 2.00000
41 -9.7541 2.00000
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119 -4.0614 2.00000
120 -3.9853 2.00000
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122 -3.8731 2.00000
123 -3.8327 2.00000
124 -3.7976 2.00000
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126 -3.6887 2.00000
127 -3.6225 2.00000
128 -3.6072 2.00000
129 -3.5779 2.00000
130 -3.5764 2.00000
131 -3.5370 2.00000
132 -3.4808 2.00000
133 -3.3562 2.00000
134 -3.2955 2.00000
135 -3.2454 2.00000
136 -3.2115 2.00000
137 -2.9016 2.00000
138 -2.6935 2.00000
139 -2.6833 2.00000
140 -2.6238 2.00000
141 -2.5175 2.00000
142 -2.4384 2.00000
143 -2.4273 2.00000
144 -2.3902 2.00000
145 -2.3850 2.00000
146 -2.3293 2.00000
147 -2.3176 2.00000
148 -2.3035 2.00000
149 -2.2734 2.00000
150 -2.1654 2.00000
151 -2.0834 2.00000
152 -2.0561 2.00000
153 -2.0412 2.00000
154 -1.9790 2.00000
155 -1.9448 2.00000
156 -1.9170 2.00000
157 -1.8617 2.00000
158 -1.7377 2.00000
159 -1.6581 2.00001
160 -1.5319 2.00049
161 -1.0932 1.86289
162 -1.0103 1.34936
163 -0.9929 1.20927
164 -0.6683 -0.05544
165 0.2170 -0.00000
166 0.5440 -0.00000
167 0.5481 -0.00000
168 0.6104 -0.00000
169 0.6106 -0.00000
170 0.6178 -0.00000
171 0.8007 -0.00000
172 0.8330 -0.00000
173 0.8782 -0.00000
174 0.8904 -0.00000
175 0.9837 -0.00000
176 1.0844 -0.00000
177 1.1381 -0.00000
178 1.2727 -0.00000
179 1.5247 -0.00000
180 1.5299 -0.00000
181 1.6225 -0.00000
182 1.6387 -0.00000
183 1.9694 -0.00000
184 1.9834 -0.00000
185 2.0397 -0.00000
186 2.1248 -0.00000
187 2.1798 -0.00000
188 2.2220 -0.00000
189 2.3097 -0.00000
190 2.3426 -0.00000
191 2.3709 -0.00000
192 2.3887 -0.00000
193 2.4429 -0.00000
194 2.4829 -0.00000
195 2.5326 -0.00000
196 2.7027 -0.00000
197 2.7149 -0.00000
198 2.7562 -0.00000
199 2.9073 -0.00000
200 2.9852 -0.00000
201 3.0744 -0.00000
202 3.0925 -0.00000
203 3.1000 -0.00000
204 3.1375 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6499 2.00000
2 -24.1372 2.00000
3 -24.0102 2.00000
4 -23.3053 2.00000
5 -22.8858 2.00000
6 -22.0031 2.00000
7 -21.6443 2.00000
8 -21.6411 2.00000
9 -21.6106 2.00000
10 -21.6083 2.00000
11 -21.5355 2.00000
12 -21.5122 2.00000
13 -20.9528 2.00000
14 -20.9508 2.00000
15 -20.9139 2.00000
16 -20.9106 2.00000
17 -20.6789 2.00000
18 -20.6760 2.00000
19 -20.6283 2.00000
20 -20.5339 2.00000
21 -20.3397 2.00000
22 -20.0718 2.00000
23 -14.8160 2.00000
24 -11.9216 2.00000
25 -11.9191 2.00000
26 -11.2772 2.00000
27 -11.2659 2.00000
28 -11.0352 2.00000
29 -11.0298 2.00000
30 -10.9155 2.00000
31 -10.9131 2.00000
32 -10.7288 2.00000
33 -10.7099 2.00000
34 -10.5974 2.00000
35 -10.5662 2.00000
36 -10.3877 2.00000
37 -10.3807 2.00000
38 -10.3479 2.00000
39 -10.3386 2.00000
40 -9.7927 2.00000
41 -9.7685 2.00000
42 -9.6545 2.00000
43 -9.6456 2.00000
44 -9.5970 2.00000
45 -9.4878 2.00000
46 -9.4823 2.00000
47 -9.4404 2.00000
48 -9.3694 2.00000
49 -9.2684 2.00000
50 -8.7581 2.00000
51 -8.7186 2.00000
52 -8.5854 2.00000
53 -8.5564 2.00000
54 -8.5355 2.00000
55 -8.4493 2.00000
56 -8.2757 2.00000
57 -8.1196 2.00000
58 -7.7152 2.00000
59 -7.6554 2.00000
60 -7.6302 2.00000
61 -7.6119 2.00000
62 -7.5265 2.00000
63 -7.4225 2.00000
64 -7.2662 2.00000
65 -7.0197 2.00000
66 -6.9558 2.00000
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68 -6.7713 2.00000
69 -6.7350 2.00000
70 -6.5618 2.00000
71 -6.5130 2.00000
72 -6.4146 2.00000
73 -6.2631 2.00000
74 -6.1689 2.00000
75 -6.1244 2.00000
76 -6.0403 2.00000
77 -6.0318 2.00000
78 -6.0002 2.00000
79 -5.8684 2.00000
80 -5.8469 2.00000
81 -5.8411 2.00000
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84 -5.5495 2.00000
85 -5.5466 2.00000
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88 -5.4350 2.00000
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90 -5.3172 2.00000
91 -5.3025 2.00000
92 -5.2534 2.00000
93 -5.1900 2.00000
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95 -5.1144 2.00000
96 -5.0643 2.00000
97 -5.0295 2.00000
98 -5.0171 2.00000
99 -4.9764 2.00000
100 -4.9593 2.00000
101 -4.8527 2.00000
102 -4.8114 2.00000
103 -4.7692 2.00000
104 -4.7394 2.00000
105 -4.6355 2.00000
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115 -4.2714 2.00000
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120 -4.0491 2.00000
121 -4.0154 2.00000
122 -3.9925 2.00000
123 -3.9462 2.00000
124 -3.9190 2.00000
125 -3.8835 2.00000
126 -3.8375 2.00000
127 -3.7795 2.00000
128 -3.7504 2.00000
129 -3.6984 2.00000
130 -3.6095 2.00000
131 -3.4472 2.00000
132 -3.4220 2.00000
133 -3.3825 2.00000
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135 -3.3152 2.00000
136 -3.2984 2.00000
137 -3.2374 2.00000
138 -3.1800 2.00000
139 -3.1407 2.00000
140 -3.1148 2.00000
141 -3.0662 2.00000
142 -2.9963 2.00000
143 -2.9661 2.00000
144 -2.8753 2.00000
145 -2.6423 2.00000
146 -2.5502 2.00000
147 -2.4246 2.00000
148 -2.4214 2.00000
149 -2.3100 2.00000
150 -2.2960 2.00000
151 -2.2275 2.00000
152 -2.2213 2.00000
153 -2.1311 2.00000
154 -2.1206 2.00000
155 -2.0041 2.00000
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158 -1.9436 2.00000
159 -1.8993 2.00000
160 -1.8678 2.00000
161 -1.8073 2.00000
162 -1.7411 2.00000
163 -1.6559 2.00001
164 -1.0002 1.26856
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167 0.7544 -0.00000
168 0.7621 -0.00000
169 1.4267 -0.00000
170 1.4763 -0.00000
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174 1.5799 -0.00000
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203 3.5427 -0.00000
204 3.5828 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6502 2.00000
2 -24.1377 2.00000
3 -24.0101 2.00000
4 -23.3041 2.00000
5 -22.8868 2.00000
6 -22.0036 2.00000
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160 -1.3475 2.02194
161 -1.3320 2.02736
162 -1.0047 1.30468
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30247.07692-36025.08949 29852.97392 62.13056 44.11367 2.14081
Hartree 34657.11697-29649.24967 33755.23785 15.48460 60.52769 15.13012
E(xc) -1328.23383 -1329.83106 -1327.57340 0.29832 -0.19965 -0.25409
Local -69162.56445 61408.40257-67830.02490 -75.15618 -113.25459 -25.05017
n-local 888.61719 908.07863 908.38998 -1.17869 0.38620 4.19402
augment -22.25787 -20.88271 -24.07349 -0.29870 0.45667 0.82289
Kinetic 4568.41796 4544.99525 4503.34565 -2.23208 8.02913 2.19752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2704376 -19.0198246 -17.1677354 -0.9521644 0.0591286 -0.8188943
in kB -5.5383082 -14.4884882 -13.0776459 -0.7253181 0.0450417 -0.6237986
external PRESSURE = -11.0348141 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.918E+00 0.463E+01 0.193E-04 -.550E-04 -.346E-05
-.208E+02 -.128E+03 0.277E+02 0.250E+02 0.135E+03 -.283E+02 -.425E+01 -.654E+01 0.627E+00 -.127E-03 0.200E-03 0.186E-03
0.389E+02 -.851E+02 0.298E+02 -.442E+02 0.861E+02 -.341E+02 0.527E+01 -.104E+01 0.429E+01 0.607E-05 0.236E-03 0.101E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.870E+00 -.468E+01 0.185E-04 -.607E-04 -.307E-07
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.112E+03 -.359E+02 -.530E+01 0.877E+00 0.470E+01 0.585E-05 -.228E-03 -.256E-04
0.322E+02 -.861E+02 -.307E+02 -.370E+02 0.872E+02 0.350E+02 0.482E+01 -.103E+01 -.430E+01 0.127E-03 0.204E-03 -.131E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.866E+00 -.470E+01 0.337E-04 -.230E-03 0.524E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.873E+00 0.465E+01 0.258E-05 -.549E-04 0.734E-06
0.719E+01 -.521E+02 -.214E+01 -.746E+01 0.454E+02 0.187E+01 0.257E+00 0.692E+01 0.251E+00 0.372E-04 -.746E-03 -.312E-04
0.315E+02 -.597E+03 -.611E+02 -.373E+02 0.611E+03 0.616E+02 0.579E+01 -.139E+02 -.503E+00 0.283E-03 -.628E-03 0.474E-03
-.211E+03 -.824E+03 -.465E+02 0.256E+03 0.839E+03 0.371E+02 -.443E+02 -.154E+02 0.939E+01 -.264E-02 0.118E-02 -.179E-02
0.125E+03 -.869E+03 0.335E+03 -.143E+03 0.887E+03 -.372E+03 0.181E+02 -.182E+02 0.369E+02 0.139E-02 0.427E-03 0.311E-02
0.381E+02 -.803E+03 -.322E+03 -.473E+02 0.817E+03 0.366E+03 0.916E+01 -.132E+02 -.444E+02 -.111E-02 0.852E-03 -.411E-02
0.190E+03 -.748E+03 -.293E+02 -.212E+03 0.757E+03 0.354E+02 0.220E+02 -.972E+01 -.605E+01 0.293E-02 0.221E-02 0.170E-02
0.906E+01 -.809E+03 -.216E+02 -.765E+01 0.856E+03 0.232E+02 -.143E+01 -.467E+02 -.154E+01 0.104E-05 -.327E-02 -.543E-04
-.238E+03 -.701E+03 0.231E+03 0.270E+03 0.704E+03 -.246E+03 -.326E+02 -.283E+01 0.153E+02 -.136E-02 0.224E-02 0.477E-02
-----------------------------------------------------------------------------------------------
-.743E+02 0.727E+02 0.351E+02 -.114E-12 -.227E-11 0.853E-13 0.743E+02 -.727E+02 -.351E+02 -.289E-04 0.299E-01 0.457E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51143 7.79815 0.67941 0.003120 0.002547 -0.002842
6.51458 9.75718 4.81762 0.001645 -0.007817 0.003781
0.76361 7.79089 2.08955 -0.002708 0.000937 0.000307
0.76567 9.71458 3.44939 -0.006442 0.000653 -0.010199
6.60021 13.73572 4.76128 -0.002435 -0.007247 -0.028373
0.80862 13.62537 3.30324 -0.005923 -0.014683 -0.009093
6.50979 11.62137 0.71143 -0.005845 0.012370 -0.011465
6.48199 5.82149 4.79309 0.002073 0.002491 -0.000169
0.76735 11.61526 2.09052 0.002587 0.006710 -0.000600
0.73346 5.80291 3.40004 -0.002123 0.007657 -0.003125
2.70979 16.70397 5.61014 0.014170 -0.080109 0.031443
6.51430 7.80349 6.12503 -0.001878 0.000422 -0.010165
6.51525 9.73645 10.16831 -0.003030 0.003528 0.007606
0.76686 7.83925 7.52527 -0.004740 -0.000327 0.002095
0.77248 9.83276 8.80264 0.006436 -0.003848 0.001830
6.52948 13.62119 10.30773 0.002944 0.014044 -0.012713
0.79327 13.76807 8.89581 0.011013 0.068919 -0.048160
6.52318 11.75814 6.07766 0.001788 -0.000938 0.002124
6.48348 5.80487 10.21517 0.000418 0.009116 0.003816
0.77613 11.82643 7.48645 0.004145 0.001900 0.005442
0.73801 5.83627 8.83121 -0.001249 0.001145 0.003904
2.67863 7.79621 0.68011 0.006245 0.003026 0.001039
2.68299 9.76081 4.81333 0.004266 0.000601 0.006244
4.59457 7.80222 2.08845 0.007682 0.002107 -0.004335
4.60075 9.72612 3.45108 0.011578 -0.000187 -0.011456
2.71598 13.71010 4.71799 0.005653 -0.033214 -0.021457
4.66775 13.70540 3.36126 0.001949 -0.004399 0.012463
2.70847 11.61424 0.74213 0.012491 -0.009900 -0.002698
2.64847 5.82128 4.79085 0.003342 -0.005141 -0.000359
4.62392 11.66179 2.13998 0.001971 0.021859 0.018913
4.56576 5.81353 3.40139 0.003659 0.006908 -0.003570
2.67627 7.80467 6.11822 0.005304 -0.003925 -0.004379
2.68679 9.73995 10.18036 0.009798 -0.002027 -0.001427
4.59258 7.81883 7.51618 0.007860 -0.003857 0.004622
4.59805 9.79738 8.80271 0.003728 -0.000016 -0.000839
2.70803 13.59908 10.33738 0.002900 0.006611 0.006710
4.59774 13.72019 8.87924 0.009512 -0.015222 0.000875
2.69261 11.76065 6.07651 0.007296 -0.025064 -0.007508
2.65335 5.80362 10.21681 0.001399 0.003183 0.001866
4.60583 11.78010 7.48969 0.006760 0.015399 0.008086
4.56721 5.82330 8.82814 0.005016 0.004710 0.001087
4.49647 16.79244 8.08450 -0.029106 0.004016 0.001612
2.61857 15.00225 5.67725 -0.080994 -0.054993 0.038997
0.86292 14.93346 2.25804 0.004875 0.000981 0.008072
2.56603 4.51797 5.85821 0.001605 -0.005354 0.005683
0.64875 4.49322 2.34050 0.003452 -0.000592 -0.001127
2.78886 14.92251 0.51219 -0.004967 0.003948 0.006559
0.85434 15.30892 8.43784 -0.026132 -0.157038 0.150689
2.56600 4.49969 0.44548 0.002280 -0.004508 0.001196
0.65114 4.55560 7.73745 0.002049 0.001125 -0.003762
6.70722 14.95725 5.83956 0.027434 0.042172 0.016906
4.73122 14.97052 2.26981 0.007548 0.010885 0.000133
6.39632 4.51832 5.86067 0.001802 -0.002790 0.002894
4.48308 4.50521 2.33956 0.002504 0.002671 -0.001080
6.59900 14.94509 0.48437 0.008629 0.009259 -0.005135
4.53910 15.12724 8.07398 0.020352 0.001862 -0.032741
6.39798 4.49975 0.44273 0.003447 0.000026 -0.000024
4.48223 4.53572 7.74231 0.002330 0.002037 -0.002359
0.09207 15.04851 1.61391 -0.004210 0.004794 -0.006681
7.15590 4.43714 6.51380 -0.000326 -0.001456 -0.001963
1.40722 4.40237 1.68880 0.000205 0.000710 0.002560
2.01717 15.05002 1.15738 -0.008405 0.006692 0.010573
0.87635 15.84042 7.58758 0.082586 0.088266 -0.167661
7.15651 4.40628 1.09402 -0.000443 -0.000540 -0.001876
1.41408 4.45745 7.09021 0.000300 0.004707 0.000561
7.25624 15.77248 5.73040 -0.027219 -0.039727 0.044871
3.94479 15.08531 1.64701 -0.005325 0.001884 -0.022018
3.32628 4.42759 6.50859 0.000298 0.006376 0.000967
5.24144 4.41404 1.68760 -0.001363 -0.001831 0.003114
5.83717 15.06269 1.14804 0.009226 -0.006174 0.005123
3.32488 4.40996 1.09699 -0.000859 -0.002214 -0.000689
5.24330 4.44418 7.09196 0.000596 -0.000413 0.003411
3.31687 19.10229 7.11083 -0.010905 0.160642 -0.023181
3.36705 17.44441 7.02477 -0.041395 0.098565 -0.075471
5.98833 17.26297 7.78068 0.040547 0.022396 -0.014305
2.03548 17.31897 4.27456 -0.013882 0.090103 0.013750
4.19911 17.18607 9.60497 -0.032450 0.026782 0.041783
1.07313 16.73099 6.33378 -0.000994 -0.035870 0.057678
3.34870 20.08144 7.14634 -0.018821 -0.121905 0.022816
4.24412 16.70250 4.89534 -0.046638 -0.134414 -0.009196
-----------------------------------------------------------------------------------
total drift: 0.056788 -0.020934 0.062251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9983390452 eV
energy without entropy= -445.9187256158 energy(sigma->0) = -445.97180124
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.930 0.062 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.720
5 0.706 0.918 0.173 1.797
6 0.714 0.917 0.153 1.785
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.892 0.456 1.944
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.922 0.057 1.704
15 0.723 0.917 0.060 1.700
16 0.719 0.902 0.153 1.774
17 0.708 0.906 0.185 1.799
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.924 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.706 0.926 0.186 1.819
27 0.715 0.903 0.152 1.770
28 0.727 0.940 0.059 1.726
29 0.707 0.914 0.148 1.769
30 0.728 0.930 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.719 0.906 0.154 1.779
37 0.707 0.904 0.177 1.788
38 0.727 0.920 0.055 1.703
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.770
42 0.630 0.954 0.483 2.067
43 1.244 2.955 0.006 4.205
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.954 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.199
52 1.247 2.941 0.009 4.197
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.966 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 1.008 2.078 0.006 3.092
75 1.475 3.749 0.006 5.229
76 1.473 3.752 0.005 5.230
77 1.474 3.750 0.006 5.230
78 1.471 3.740 0.003 5.215
79 1.471 3.741 0.007 5.219
80 1.475 3.732 0.004 5.211
--------------------------------------------------
tot 61.80 110.35 5.05 177.20
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 784.817
User time (sec): 782.985
System time (sec): 1.832
Elapsed time (sec): 784.918
Maximum memory used (kb): 1589648.
Average memory used (kb): N/A
Minor page faults: 175378
Major page faults: 0
Voluntary context switches: 8222