./iterations/neb0_image08_iter5_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 08:55:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.439- 51 1.64 6 2.37 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.37
7 0.847 0.459 0.067- 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 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.655 0.520- 76 1.59 43 1.68 78 1.71 74 1.72 80 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.57 16 2.39 20 2.39 36 2.40
18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.350 0.540 0.435- 43 1.64 6 2.36 38 2.37 27 2.37
27 0.606 0.543 0.314- 52 1.68 26 2.37 5 2.37 30 2.40
28 0.354 0.459 0.069- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.40
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 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 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 0.354 0.537 0.953- 47 1.67 28 2.35 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.39 36 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 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 19 2.36 39 2.36 34 2.39
42 0.595 0.662 0.742- 75 1.59 77 1.59 56 1.65 74 1.69
43 0.323 0.590 0.530- 26 1.64 11 1.68
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.01 36 1.67
48 0.110 0.602 0.778- 63 0.99 17 1.57
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 0.871 0.592 0.538- 66 0.98 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.743- 37 1.63 42 1.65
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 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.097 0.627 0.709- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.953 0.621 0.535- 51 0.98
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.749 0.646- 79 1.06
74 0.456 0.687 0.636- 42 1.69 11 1.72
75 0.792 0.680 0.722- 42 1.59
76 0.288 0.682 0.394- 11 1.59
77 0.542 0.680 0.877- 42 1.59
78 0.142 0.664 0.581- 11 1.71
79 0.435 0.791 0.663- 73 1.06
80 0.550 0.676 0.467- 11 1.74
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)
0.849372860 0.307921780 0.062398480
0.850044670 0.385352430 0.444256710
0.099290940 0.307630630 0.192408140
0.099591290 0.383569840 0.317657520
0.859798020 0.542860720 0.439158900
0.103009730 0.537651260 0.304943980
0.847003990 0.459115270 0.066599790
0.845760430 0.230004560 0.442221810
0.099237660 0.458621960 0.191979240
0.095517530 0.229224200 0.313689450
0.346209780 0.655446720 0.520021150
0.850033340 0.308268060 0.565031240
0.849419620 0.384655090 0.938912930
0.099633340 0.309514120 0.694721270
0.100601610 0.388146850 0.813089840
0.852611720 0.537609460 0.950536850
0.103715780 0.542764450 0.820666230
0.851409180 0.464436750 0.560367610
0.845735800 0.229241680 0.942509670
0.101158530 0.466380990 0.690563730
0.095921890 0.230433840 0.814948790
0.349450420 0.307954420 0.062554360
0.350187050 0.384653420 0.443488520
0.599503530 0.308156640 0.192428870
0.600529180 0.384208610 0.317802160
0.349738710 0.539659550 0.435427780
0.606149010 0.542722200 0.313570650
0.353978900 0.458862240 0.068805160
0.345353470 0.229627390 0.442108460
0.601980620 0.461607060 0.199982720
0.595600410 0.229713120 0.313910500
0.348910910 0.307799120 0.564799550
0.351335880 0.384790720 0.939523670
0.599341480 0.308674940 0.693472040
0.600278720 0.386788140 0.811937310
0.353700440 0.537137370 0.953206330
0.600579920 0.541362210 0.819183660
0.351225480 0.463093420 0.560793530
0.345903370 0.229276980 0.942685660
0.601340410 0.464942670 0.690574650
0.595744370 0.229996790 0.814685070
0.594600280 0.662110230 0.741576870
0.323444210 0.589752170 0.529819860
0.113018500 0.589677610 0.208763490
0.334665570 0.178055650 0.540365220
0.084409980 0.177471870 0.215962380
0.363309410 0.589584120 0.046696030
0.109850770 0.601906090 0.777956220
0.334709170 0.177765110 0.041047570
0.084903330 0.179867400 0.713960870
0.870822750 0.591633900 0.538128740
0.617762430 0.590988960 0.207956060
0.834421140 0.178570160 0.540841390
0.584850050 0.178047820 0.215904370
0.861993270 0.590206790 0.043722680
0.595021920 0.596963670 0.742662570
0.834718040 0.177738960 0.040889460
0.584594680 0.179193660 0.714361310
0.013005390 0.594300700 0.148998920
0.933582850 0.175294860 0.601039830
0.183372480 0.173930340 0.155819500
0.263174640 0.594109050 0.107023270
0.097124690 0.627299770 0.708823410
0.933665380 0.174128690 0.101053050
0.184362320 0.176051910 0.654135980
0.952685920 0.621496430 0.534914900
0.515138910 0.595514150 0.150361110
0.433620800 0.174723240 0.600673450
0.683828340 0.174425370 0.155782640
0.763173010 0.594199450 0.105617550
0.433719650 0.174251850 0.101178310
0.683898100 0.175687260 0.654304970
0.443403110 0.749497140 0.645990420
0.456218210 0.687466890 0.636272030
0.791664360 0.679842340 0.721833840
0.287580720 0.682304130 0.393832050
0.542379500 0.680305530 0.877362950
0.141894340 0.663749200 0.581109640
0.435378300 0.790565080 0.662688390
0.550166150 0.675879100 0.467196090
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)
0.84937286 0.30792178 0.06239848
0.85004467 0.38535243 0.44425671
0.09929094 0.30763063 0.19240814
0.09959129 0.38356984 0.31765752
0.85979802 0.54286072 0.43915890
0.10300973 0.53765126 0.30494398
0.84700399 0.45911527 0.06659979
0.84576043 0.23000456 0.44222181
0.09923766 0.45862196 0.19197924
0.09551753 0.22922420 0.31368945
0.34620978 0.65544672 0.52002115
0.85003334 0.30826806 0.56503124
0.84941962 0.38465509 0.93891293
0.09963334 0.30951412 0.69472127
0.10060161 0.38814685 0.81308984
0.85261172 0.53760946 0.95053685
0.10371578 0.54276445 0.82066623
0.85140918 0.46443675 0.56036761
0.84573580 0.22924168 0.94250967
0.10115853 0.46638099 0.69056373
0.09592189 0.23043384 0.81494879
0.34945042 0.30795442 0.06255436
0.35018705 0.38465342 0.44348852
0.59950353 0.30815664 0.19242887
0.60052918 0.38420861 0.31780216
0.34973871 0.53965955 0.43542778
0.60614901 0.54272220 0.31357065
0.35397890 0.45886224 0.06880516
0.34535347 0.22962739 0.44210846
0.60198062 0.46160706 0.19998272
0.59560041 0.22971312 0.31391050
0.34891091 0.30779912 0.56479955
0.35133588 0.38479072 0.93952367
0.59934148 0.30867494 0.69347204
0.60027872 0.38678814 0.81193731
0.35370044 0.53713737 0.95320633
0.60057992 0.54136221 0.81918366
0.35122548 0.46309342 0.56079353
0.34590337 0.22927698 0.94268566
0.60134041 0.46494267 0.69057465
0.59574437 0.22999679 0.81468507
0.59460028 0.66211023 0.74157687
0.32344421 0.58975217 0.52981986
0.11301850 0.58967761 0.20876349
0.33466557 0.17805565 0.54036522
0.08440998 0.17747187 0.21596238
0.36330941 0.58958412 0.04669603
0.10985077 0.60190609 0.77795622
0.33470917 0.17776511 0.04104757
0.08490333 0.17986740 0.71396087
0.87082275 0.59163390 0.53812874
0.61776243 0.59098896 0.20795606
0.83442114 0.17857016 0.54084139
0.58485005 0.17804782 0.21590437
0.86199327 0.59020679 0.04372268
0.59502192 0.59696367 0.74266257
0.83471804 0.17773896 0.04088946
0.58459468 0.17919366 0.71436131
0.01300539 0.59430070 0.14899892
0.93358285 0.17529486 0.60103983
0.18337248 0.17393034 0.15581950
0.26317464 0.59410905 0.10702327
0.09712469 0.62729977 0.70882341
0.93366538 0.17412869 0.10105305
0.18436232 0.17605191 0.65413598
0.95268592 0.62149643 0.53491490
0.51513891 0.59551415 0.15036111
0.43362080 0.17472324 0.60067345
0.68382834 0.17442537 0.15578264
0.76317301 0.59419945 0.10561755
0.43371965 0.17425185 0.10117831
0.68389810 0.17568726 0.65430497
0.44340311 0.74949714 0.64599042
0.45621821 0.68746689 0.63627203
0.79166436 0.67984234 0.72183384
0.28758072 0.68230413 0.39383205
0.54237950 0.68030553 0.87736295
0.14189434 0.66374920 0.58110964
0.43537830 0.79056508 0.66268839
0.55016615 0.67587910 0.46719609
position of ions in cartesian coordinates (Angst):
6.50882916 7.79848858 0.67622855
6.51397731 9.75951271 4.81452547
0.76087640 7.79111486 2.08517704
0.76317801 9.71436648 3.44253714
6.58871821 13.74859917 4.75927918
0.78937386 13.61666334 3.30475720
6.49067628 11.62764515 0.72175924
6.48114675 5.82514149 4.79247273
0.76046811 11.61515148 2.08052894
0.73196038 5.80537793 3.39953413
2.65304017 16.59997472 5.63560441
6.51389049 7.80725854 6.12339046
6.50918749 9.74185174 10.17524354
0.76350025 7.83881651 7.52887503
0.77092020 9.83028475 8.81166600
6.53364887 13.61560471 10.30121498
0.79478439 13.74616101 8.89377331
6.52443369 11.76241802 6.07284949
6.48095801 5.80582064 10.21422235
0.77518793 11.81165823 7.48381869
0.73505904 5.83601352 8.83181192
2.67787351 7.79931523 0.67791786
2.68351838 9.74180945 4.80620040
4.59405550 7.80443670 2.08540170
4.60191516 9.73054410 3.44410464
2.68008271 13.66752570 4.71884406
4.64498048 13.74509098 3.39824666
2.71257571 11.62123686 0.74565941
2.64647818 5.81558920 4.79124433
4.61303769 11.69075272 2.16726473
4.56414550 5.81776042 3.40192971
2.67373919 7.79538207 6.12087957
2.69232198 9.74528673 10.18186229
4.59281370 7.81756327 7.51533680
4.59999586 9.79587379 8.79917573
2.71044184 13.60364846 10.33014483
4.60230398 13.71064760 8.87770631
2.69147598 11.72839657 6.07746529
2.65069211 5.80671465 10.21612960
4.60813170 11.77523105 7.48393703
4.56524868 5.82494470 8.82895392
4.55648141 16.76873611 8.03666135
2.47858533 14.93618141 5.74179558
0.86607207 14.93429309 2.26242422
2.56457573 4.50947300 5.85607838
0.64684212 4.49468807 2.34044046
2.78407634 14.93192534 0.50605702
0.84179744 15.24399402 8.43091382
2.56490984 4.50211473 0.44484319
0.65062271 4.55535775 7.73737958
6.67320182 14.98383848 5.83184107
4.73397528 14.96750460 2.25367389
6.39425264 4.52250359 5.86123876
4.48176442 4.50927470 2.33981179
6.60554063 14.94769520 0.47383405
4.55971248 15.11882130 8.04842736
6.39652781 4.50145245 0.44312971
4.47980749 4.53829447 7.74171925
0.09966160 15.05137839 1.61474004
7.15413874 4.43955268 6.51362491
1.40520165 4.40499458 1.68865643
2.01673358 15.04652462 1.15983900
0.74427621 15.88711943 7.68170359
7.15477117 4.41001803 1.09513818
1.41278689 4.45872588 7.08904169
7.30052747 15.74014289 5.79701185
3.94756098 15.08211047 1.62950244
3.32287955 4.42507572 6.50965435
5.24024495 4.41753181 1.68825697
5.84827109 15.04881411 1.14460485
3.32363705 4.41313720 1.09649565
5.24077953 4.44949068 7.09087308
3.39784237 18.98191447 7.00076614
3.49604577 17.41092395 6.89544542
6.06660316 17.21782307 7.82270100
2.20375982 17.28017086 4.26806032
4.15630835 17.22955391 9.50821040
1.08735052 16.81024499 6.29763626
3.33634745 20.02200933 7.18172638
4.21597822 17.11744926 5.06312550
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2361
Maximum index for augmentation-charges 4210 (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) : 0.2099957E+04 (-0.1161313E+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 = 24003.58132114
-Hartree energ DENC = -38175.01538710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52749513
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00171651
eigenvalues EBANDS = -539.22237568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.95668988 eV
energy without entropy = 2099.95840639 energy(sigma->0) = 2099.95726205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239115E+04 (-0.2150361E+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 = 24003.58132114
-Hartree energ DENC = -38175.01538710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52749513
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01116195
eigenvalues EBANDS = -2778.35030798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.15836396 eV
energy without entropy = -139.16952591 energy(sigma->0) = -139.16208461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3259557E+03 (-0.3223381E+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 = 24003.58132114
-Hartree energ DENC = -38175.01538710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52749513
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01680016
eigenvalues EBANDS = -3104.27805486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.11407296 eV
energy without entropy = -465.09727279 energy(sigma->0) = -465.10847290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1269797E+02 (-0.1264776E+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 = 24003.58132114
-Hartree energ DENC = -38175.01538710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52749513
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01628028
eigenvalues EBANDS = -3116.97654336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.81204157 eV
energy without entropy = -477.79576129 energy(sigma->0) = -477.80661481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4795909E+00 (-0.4793219E+00)
number of electron 325.9999778 magnetization
augmentation part 12.2351896 magnetization
Broyden mixing:
rms(total) = 0.43037E+01 rms(broyden)= 0.43005E+01
rms(prec ) = 0.44905E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38175.01538710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52749513
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01628318
eigenvalues EBANDS = -3117.45613139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.29163250 eV
energy without entropy = -478.27534932 energy(sigma->0) = -478.28620477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3090089E+02 (-0.1448056E+02)
number of electron 325.9999826 magnetization
augmentation part 9.4136939 magnetization
Broyden mixing:
rms(total) = 0.27158E+01 rms(broyden)= 0.27136E+01
rms(prec ) = 0.27703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38580.70546560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.92828105
PAW double counting = 19961.93866388 -19293.08297061
entropy T*S EENTRO = 0.00785922
eigenvalues EBANDS = -2700.94030657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.39074329 eV
energy without entropy = -447.39860251 energy(sigma->0) = -447.39336303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.8283022E+00 (-0.2455931E+01)
number of electron 325.9999807 magnetization
augmentation part 9.1512957 magnetization
Broyden mixing:
rms(total) = 0.13333E+01 rms(broyden)= 0.13310E+01
rms(prec ) = 0.14005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0141
1.2272 0.8011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38626.90893335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.80500290
PAW double counting = 27038.86961806 -26369.92688508
entropy T*S EENTRO = -0.00620162
eigenvalues EBANDS = -2657.85823739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.56244112 eV
energy without entropy = -446.55623950 energy(sigma->0) = -446.56037391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.3123767E+00 (-0.6867468E+00)
number of electron 325.9999830 magnetization
augmentation part 8.9824880 magnetization
Broyden mixing:
rms(total) = 0.98028E+00 rms(broyden)= 0.97699E+00
rms(prec ) = 0.10539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0271
1.3247 1.2514 0.5054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38638.53735262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.68048519
PAW double counting = 31155.84080462 -30486.66020773
entropy T*S EENTRO = 0.00505633
eigenvalues EBANDS = -2649.66679893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.87481778 eV
energy without entropy = -446.87987411 energy(sigma->0) = -446.87650322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1928945E+01 (-0.2200172E+00)
number of electron 325.9999821 magnetization
augmentation part 9.2124842 magnetization
Broyden mixing:
rms(total) = 0.33587E+00 rms(broyden)= 0.33523E+00
rms(prec ) = 0.34935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
2.2304 1.0392 1.0392 0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38649.76083466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.84328457
PAW double counting = 33178.49594329 -32509.03729586
entropy T*S EENTRO = -0.05479461
eigenvalues EBANDS = -2637.89537083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94587275 eV
energy without entropy = -444.89107814 energy(sigma->0) = -444.92760788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1345667E+00 (-0.2164112E+00)
number of electron 325.9999806 magnetization
augmentation part 9.4452346 magnetization
Broyden mixing:
rms(total) = 0.51516E+00 rms(broyden)= 0.51229E+00
rms(prec ) = 0.58034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
2.3128 0.9990 0.9990 0.5163 0.5163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38678.20305623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46168759
PAW double counting = 35064.66515207 -34395.20510737
entropy T*S EENTRO = -0.03040567
eigenvalues EBANDS = -2612.23190521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08043945 eV
energy without entropy = -445.05003379 energy(sigma->0) = -445.07030423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.7692586E-02 (-0.3969757E+00)
number of electron 325.9999826 magnetization
augmentation part 9.1110113 magnetization
Broyden mixing:
rms(total) = 0.39481E+00 rms(broyden)= 0.38898E+00
rms(prec ) = 0.44765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0151
2.2937 1.0964 1.0964 0.7031 0.4505 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38683.17331685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04015377
PAW double counting = 35340.89265133 -34671.58487829
entropy T*S EENTRO = -0.01761938
eigenvalues EBANDS = -2607.69293280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07274687 eV
energy without entropy = -445.05512749 energy(sigma->0) = -445.06687374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.5531110E-01 (-0.2489794E+00)
number of electron 325.9999810 magnetization
augmentation part 9.3336628 magnetization
Broyden mixing:
rms(total) = 0.35868E+00 rms(broyden)= 0.35481E+00
rms(prec ) = 0.40581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.3190 1.6867 0.9620 0.9620 0.9124 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38684.84421208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00795910
PAW double counting = 35186.34120464 -34516.95889679
entropy T*S EENTRO = -0.04539654
eigenvalues EBANDS = -2605.98128944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01743576 eV
energy without entropy = -444.97203922 energy(sigma->0) = -445.00230358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.5880720E-01 (-0.9191670E-01)
number of electron 325.9999821 magnetization
augmentation part 9.1807756 magnetization
Broyden mixing:
rms(total) = 0.13639E+00 rms(broyden)= 0.13206E+00
rms(prec ) = 0.15099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.4054 2.4054 0.9653 0.9653 0.7381 0.7381 0.5044 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.70958689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19729188
PAW double counting = 35106.52124446 -34437.10843175
entropy T*S EENTRO = -0.04377556
eigenvalues EBANDS = -2605.27856606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95862857 eV
energy without entropy = -444.91485301 energy(sigma->0) = -444.94403672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1394052E-01 (-0.4091805E-02)
number of electron 325.9999821 magnetization
augmentation part 9.1758716 magnetization
Broyden mixing:
rms(total) = 0.14542E+00 rms(broyden)= 0.14526E+00
rms(prec ) = 0.16493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.4703 2.4703 0.8343 0.8343 0.9370 0.9370 0.6782 0.4604 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38686.24841573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30140147
PAW double counting = 35007.89478360 -34338.44533268
entropy T*S EENTRO = -0.04318040
eigenvalues EBANDS = -2604.89502071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97256909 eV
energy without entropy = -444.92938869 energy(sigma->0) = -444.95817563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1406509E-01 (-0.3282839E-02)
number of electron 325.9999818 magnetization
augmentation part 9.2203388 magnetization
Broyden mixing:
rms(total) = 0.18098E-01 rms(broyden)= 0.14261E-01
rms(prec ) = 0.17860E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
2.8176 2.4406 0.9190 0.9190 0.9599 0.9599 0.7578 0.7578 0.4619 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38686.66768512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31693274
PAW double counting = 34962.65248351 -34293.19454708
entropy T*S EENTRO = -0.06008617
eigenvalues EBANDS = -2604.46879723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95850401 eV
energy without entropy = -444.89841784 energy(sigma->0) = -444.93847528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5852907E-02 (-0.9526184E-03)
number of electron 325.9999817 magnetization
augmentation part 9.2323298 magnetization
Broyden mixing:
rms(total) = 0.36909E-01 rms(broyden)= 0.36525E-01
rms(prec ) = 0.42887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
2.6870 2.5213 1.1341 1.0624 1.0624 0.8124 0.8124 0.6615 0.6615 0.4653
0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38686.76254354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34294490
PAW double counting = 34929.93821643 -34260.47805617
entropy T*S EENTRO = -0.06388210
eigenvalues EBANDS = -2604.40423177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96435691 eV
energy without entropy = -444.90047481 energy(sigma->0) = -444.94306288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8272300E-03 (-0.1050395E-03)
number of electron 325.9999818 magnetization
augmentation part 9.2280166 magnetization
Broyden mixing:
rms(total) = 0.20116E-01 rms(broyden)= 0.20107E-01
rms(prec ) = 0.23943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
2.9811 2.4782 1.8396 0.8795 0.8795 0.9868 0.9868 0.7222 0.7222 0.6939
0.4663 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38686.60362966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34142151
PAW double counting = 34919.62868879 -34250.17117601
entropy T*S EENTRO = -0.06267412
eigenvalues EBANDS = -2604.56101000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96518414 eV
energy without entropy = -444.90251002 energy(sigma->0) = -444.94429277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.2853717E-02 (-0.5122042E-03)
number of electron 325.9999819 magnetization
augmentation part 9.2155505 magnetization
Broyden mixing:
rms(total) = 0.25217E-01 rms(broyden)= 0.24866E-01
rms(prec ) = 0.28727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
3.1811 2.2156 2.2156 1.0884 1.0884 0.8279 0.8279 0.3320 0.4630 0.7872
0.7872 0.6955 0.6955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38686.19346400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34795356
PAW double counting = 34906.31972378 -34236.86751615
entropy T*S EENTRO = -0.05822437
eigenvalues EBANDS = -2604.97970602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96803786 eV
energy without entropy = -444.90981349 energy(sigma->0) = -444.94862974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1460381E-02 (-0.7536997E-04)
number of electron 325.9999818 magnetization
augmentation part 9.2182653 magnetization
Broyden mixing:
rms(total) = 0.15823E-01 rms(broyden)= 0.15822E-01
rms(prec ) = 0.18120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
3.2075 2.4187 2.4187 1.1753 1.1753 1.0921 0.8615 0.8615 0.7864 0.7864
0.3319 0.4645 0.6773 0.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38686.11446186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35696594
PAW double counting = 34911.36011819 -34241.90907398
entropy T*S EENTRO = -0.05914784
eigenvalues EBANDS = -2605.06709404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96949824 eV
energy without entropy = -444.91035040 energy(sigma->0) = -444.94978229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1726831E-02 (-0.1235851E-03)
number of electron 325.9999818 magnetization
augmentation part 9.2240148 magnetization
Broyden mixing:
rms(total) = 0.53662E-02 rms(broyden)= 0.50550E-02
rms(prec ) = 0.61577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
3.8305 2.7197 2.4791 1.1346 1.1346 1.1322 0.8556 0.8556 0.8348 0.8348
0.8314 0.3319 0.4644 0.6522 0.6522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.93694155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35743316
PAW double counting = 34917.15183586 -34247.69932130
entropy T*S EENTRO = -0.06100920
eigenvalues EBANDS = -2605.24641741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97122507 eV
energy without entropy = -444.91021587 energy(sigma->0) = -444.95088867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1185498E-02 (-0.3476321E-04)
number of electron 325.9999818 magnetization
augmentation part 9.2267406 magnetization
Broyden mixing:
rms(total) = 0.12339E-01 rms(broyden)= 0.12300E-01
rms(prec ) = 0.14089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
4.7067 2.9462 2.3278 2.0225 0.8875 0.8875 1.0157 0.9658 0.9658 0.9744
0.9744 0.3319 0.4643 0.7632 0.6915 0.6915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.69928391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35306811
PAW double counting = 34915.31047295 -34245.85721357
entropy T*S EENTRO = -0.06161744
eigenvalues EBANDS = -2605.48103206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97241057 eV
energy without entropy = -444.91079313 energy(sigma->0) = -444.95187142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4586332E-03 (-0.2990497E-04)
number of electron 325.9999818 magnetization
augmentation part 9.2244262 magnetization
Broyden mixing:
rms(total) = 0.39916E-02 rms(broyden)= 0.39500E-02
rms(prec ) = 0.45432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
5.9972 2.8656 2.3992 2.1216 0.9320 0.9320 0.9060 0.9060 0.9908 0.9908
0.3319 0.8566 0.8566 0.4644 0.7819 0.6952 0.6952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.47784767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35012769
PAW double counting = 34917.01295796 -34247.55946350
entropy T*S EENTRO = -0.06100422
eigenvalues EBANDS = -2605.70083482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97286920 eV
energy without entropy = -444.91186498 energy(sigma->0) = -444.95253446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1395415E-03 (-0.6445639E-05)
number of electron 325.9999818 magnetization
augmentation part 9.2231662 magnetization
Broyden mixing:
rms(total) = 0.86993E-03 rms(broyden)= 0.74046E-03
rms(prec ) = 0.84159E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
6.0945 2.8627 2.3036 2.3036 1.0490 1.0490 0.8829 0.8829 1.0644 1.0644
0.8819 0.8819 0.3319 0.4644 0.8242 0.8242 0.6927 0.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.43729926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35227312
PAW double counting = 34918.52397941 -34249.07053204
entropy T*S EENTRO = -0.06060886
eigenvalues EBANDS = -2605.74401647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97300874 eV
energy without entropy = -444.91239989 energy(sigma->0) = -444.95280579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.7804160E-04 (-0.1176626E-05)
number of electron 325.9999818 magnetization
augmentation part 9.2230068 magnetization
Broyden mixing:
rms(total) = 0.37319E-03 rms(broyden)= 0.36510E-03
rms(prec ) = 0.45328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
6.9675 2.8480 2.5736 2.3012 0.9871 0.9871 1.1930 1.1930 0.8639 0.8639
1.0325 1.0325 0.3319 0.8629 0.8629 0.4644 0.7678 0.6909 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.40177496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35259147
PAW double counting = 34919.02716241 -34249.57358783
entropy T*S EENTRO = -0.06059959
eigenvalues EBANDS = -2605.78007364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97308679 eV
energy without entropy = -444.91248720 energy(sigma->0) = -444.95288692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.7937791E-04 (-0.6215279E-06)
number of electron 325.9999818 magnetization
augmentation part 9.2231633 magnetization
Broyden mixing:
rms(total) = 0.78258E-03 rms(broyden)= 0.78121E-03
rms(prec ) = 0.89360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
7.3233 2.9746 2.4203 2.4203 1.7953 1.0267 1.0267 0.8743 0.8743 0.3319
1.0300 1.0300 0.9059 0.9059 0.9646 0.4644 0.8334 0.8334 0.6939 0.6939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.34155820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35204001
PAW double counting = 34919.34233069 -34249.88884519
entropy T*S EENTRO = -0.06064544
eigenvalues EBANDS = -2605.83968338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97316616 eV
energy without entropy = -444.91252072 energy(sigma->0) = -444.95295102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3553877E-04 (-0.2052988E-06)
number of electron 325.9999818 magnetization
augmentation part 9.2230147 magnetization
Broyden mixing:
rms(total) = 0.29011E-03 rms(broyden)= 0.28783E-03
rms(prec ) = 0.33808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
7.5002 2.9895 2.6516 2.4907 1.6138 1.6138 1.0713 1.0713 0.8782 0.8782
0.9353 0.9353 0.9973 0.9973 0.3319 0.4644 0.8166 0.8166 0.6930 0.6930
0.7579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.29808932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35120596
PAW double counting = 34918.51541245 -34249.06218287
entropy T*S EENTRO = -0.06059980
eigenvalues EBANDS = -2605.88214348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97320170 eV
energy without entropy = -444.91260190 energy(sigma->0) = -444.95300177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2469113E-04 (-0.6324554E-06)
number of electron 325.9999818 magnetization
augmentation part 9.2226852 magnetization
Broyden mixing:
rms(total) = 0.10371E-02 rms(broyden)= 0.10301E-02
rms(prec ) = 0.11745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
7.5073 3.0862 2.5219 2.5219 1.7928 1.7928 1.0365 1.0365 1.0598 1.0598
0.8738 0.8738 0.3319 0.9066 0.9066 0.4644 0.8541 0.8541 0.6916 0.6916
0.8446 0.7884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.26079532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35057464
PAW double counting = 34918.20373502 -34248.75053361
entropy T*S EENTRO = -0.06049108
eigenvalues EBANDS = -2605.91891139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97322639 eV
energy without entropy = -444.91273531 energy(sigma->0) = -444.95306270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1127135E-04 (-0.1179842E-06)
number of electron 325.9999818 magnetization
augmentation part 9.2228115 magnetization
Broyden mixing:
rms(total) = 0.62714E-03 rms(broyden)= 0.62697E-03
rms(prec ) = 0.71459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
7.6653 3.6223 2.6247 2.6247 2.3489 1.0991 1.0991 1.3227 1.3227 0.8782
0.8782 1.0507 1.0507 0.9464 0.9464 0.3319 0.4644 0.8610 0.8610 0.8609
0.6922 0.6922 0.7779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.24498741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35060422
PAW double counting = 34918.17046057 -34248.71710659
entropy T*S EENTRO = -0.06052763
eigenvalues EBANDS = -2605.93487618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97323767 eV
energy without entropy = -444.91271003 energy(sigma->0) = -444.95306179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9458268E-05 (-0.2436177E-06)
number of electron 325.9999818 magnetization
augmentation part 9.2228115 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24003.58132114
-Hartree energ DENC = -38685.22503496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35053040
PAW double counting = 34918.19881114 -34248.74536050
entropy T*S EENTRO = -0.06059841
eigenvalues EBANDS = -2605.95479015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97324712 eV
energy without entropy = -444.91264872 energy(sigma->0) = -444.95304765
--------------------------------------------------------------------------------------------------------
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 -89.8254 2 -89.8407 3 -89.8199 4 -89.8236 5 -89.9414
6 -89.9176 7 -89.7000 8 -90.1706 9 -89.6942 10 -90.1627
11 -90.2383 12 -89.7942 13 -89.8431 14 -89.8253 15 -89.9252
16 -90.0862 17 -90.0902 18 -89.8181 19 -90.1550 20 -89.8635
21 -90.1701 22 -89.8243 23 -89.8481 24 -89.8259 25 -89.8096
26 -90.0004 27 -90.0439 28 -89.7004 29 -90.1725 30 -89.7421
31 -90.1683 32 -89.7954 33 -89.8479 34 -89.8065 35 -89.8856
36 -90.0787 37 -90.2518 38 -89.8392 39 -90.1553 40 -89.8827
41 -90.1675 42 -90.3742 43 -76.5786 44 -76.7599 45 -76.9492
46 -76.9489 47 -76.7368 48 -76.5376 49 -76.9508 50 -76.9565
51 -76.4018 52 -76.8317 53 -76.9440 54 -76.9510 55 -76.7484
56 -76.6794 57 -76.9523 58 -76.9459 59 -39.9573 60 -40.2606
61 -40.2872 62 -39.8590 63 -39.9712 64 -40.2843 65 -40.2605
66 -40.1111 67 -39.9761 68 -40.2696 69 -40.2853 70 -39.8554
71 -40.2858 72 -40.2537 73 -36.8979 74 -68.7724 75 -80.5912
76 -79.7406 77 -80.5661 78 -80.1849 79 -77.5904 80 -80.0083
E-fermi : -0.8373 XC(G=0): -5.5270 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0375 2.00000
2 -24.6859 2.00000
3 -24.5138 2.00000
4 -24.0364 2.00000
5 -23.3691 2.00000
6 -21.6886 2.00000
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9 -21.5096 2.00000
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19 -20.6606 2.00000
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21 -20.5863 2.00000
22 -20.4075 2.00000
23 -15.5817 2.00000
24 -12.3443 2.00000
25 -11.6673 2.00000
26 -11.3508 2.00000
27 -11.2720 2.00000
28 -10.9912 2.00000
29 -10.8863 2.00000
30 -10.7213 2.00000
31 -10.6070 2.00000
32 -10.5013 2.00000
33 -10.4076 2.00000
34 -10.3239 2.00000
35 -10.2776 2.00000
36 -10.2279 2.00000
37 -10.1546 2.00000
38 -10.0652 2.00000
39 -10.0430 2.00000
40 -10.0150 2.00000
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118 -4.1013 2.00000
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122 -3.9760 2.00000
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129 -3.6117 2.00000
130 -3.5091 2.00000
131 -3.4912 2.00000
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133 -3.4302 2.00000
134 -3.4045 2.00000
135 -3.1727 2.00000
136 -3.1429 2.00000
137 -3.1094 2.00000
138 -2.6305 2.00000
139 -2.6084 2.00000
140 -2.5517 2.00000
141 -2.4232 2.00000
142 -2.3420 2.00000
143 -2.3158 2.00000
144 -2.3090 2.00000
145 -2.2862 2.00000
146 -2.2620 2.00000
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148 -2.2252 2.00000
149 -2.1964 2.00000
150 -2.1677 2.00000
151 -2.0613 2.00000
152 -1.9831 2.00000
153 -1.9435 2.00000
154 -1.9292 2.00000
155 -1.8378 2.00000
156 -1.8291 2.00000
157 -1.7926 2.00000
158 -1.7375 2.00000
159 -1.5995 2.00000
160 -1.4186 2.00031
161 -1.0725 2.07013
162 -0.9048 1.53655
163 -0.8219 0.87037
164 -0.5858 -0.07060
165 0.3274 -0.00000
166 0.6447 -0.00000
167 0.6552 -0.00000
168 0.7162 -0.00000
169 0.7194 -0.00000
170 0.7251 -0.00000
171 0.8937 -0.00000
172 0.9382 -0.00000
173 0.9824 -0.00000
174 1.0003 -0.00000
175 1.0898 -0.00000
176 1.1957 -0.00000
177 1.2493 -0.00000
178 1.3870 -0.00000
179 1.5864 -0.00000
180 1.6366 -0.00000
181 1.7178 -0.00000
182 1.7308 -0.00000
183 2.0720 -0.00000
184 2.0859 -0.00000
185 2.1536 -0.00000
186 2.2347 -0.00000
187 2.2399 -0.00000
188 2.3062 -0.00000
189 2.4110 -0.00000
190 2.4434 -0.00000
191 2.4845 -0.00000
192 2.4957 -0.00000
193 2.5287 -0.00000
194 2.5573 -0.00000
195 2.6302 -0.00000
196 2.8052 -0.00000
197 2.8248 -0.00000
198 2.8813 -0.00000
199 3.0122 -0.00000
200 3.1004 -0.00000
201 3.1764 -0.00000
202 3.1949 -0.00000
203 3.2078 -0.00000
204 3.2430 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0358 2.00000
2 -24.6854 2.00000
3 -24.5145 2.00000
4 -24.0360 2.00000
5 -23.3680 2.00000
6 -21.5324 2.00000
7 -21.5298 2.00000
8 -21.5088 2.00000
9 -21.4988 2.00000
10 -21.4967 2.00000
11 -21.4602 2.00000
12 -21.4119 2.00000
13 -20.8409 2.00000
14 -20.8387 2.00000
15 -20.8020 2.00000
16 -20.7989 2.00000
17 -20.7988 2.00000
18 -20.7257 2.00000
19 -20.6565 2.00000
20 -20.6066 2.00000
21 -20.5723 2.00000
22 -20.5546 2.00000
23 -15.5807 2.00000
24 -11.8166 2.00000
25 -11.8112 2.00000
26 -11.2075 2.00000
27 -11.1803 2.00000
28 -10.9661 2.00000
29 -10.9360 2.00000
30 -10.8152 2.00000
31 -10.8057 2.00000
32 -10.7409 2.00000
33 -10.6661 2.00000
34 -10.5351 2.00000
35 -10.5104 2.00000
36 -10.3252 2.00000
37 -10.2940 2.00000
38 -10.2830 2.00000
39 -10.2700 2.00000
40 -9.7638 2.00000
41 -9.7374 2.00000
42 -9.6557 2.00000
43 -9.5867 2.00000
44 -9.5551 2.00000
45 -9.4768 2.00000
46 -9.3790 2.00000
47 -9.3741 2.00000
48 -9.3667 2.00000
49 -9.3433 2.00000
50 -8.6952 2.00000
51 -8.6646 2.00000
52 -8.6480 2.00000
53 -8.4506 2.00000
54 -8.4374 2.00000
55 -8.3637 2.00000
56 -8.2496 2.00000
57 -8.0564 2.00000
58 -7.8234 2.00000
59 -7.7432 2.00000
60 -7.5193 2.00000
61 -7.5110 2.00000
62 -7.4360 2.00000
63 -7.4296 2.00000
64 -7.3261 2.00000
65 -7.2314 2.00000
66 -7.0106 2.00000
67 -6.8612 2.00000
68 -6.8378 2.00000
69 -6.8085 2.00000
70 -6.7280 2.00000
71 -6.6309 2.00000
72 -6.5500 2.00000
73 -6.4255 2.00000
74 -6.3277 2.00000
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78 -5.9289 2.00000
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80 -5.8631 2.00000
81 -5.8455 2.00000
82 -5.7613 2.00000
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84 -5.6164 2.00000
85 -5.5366 2.00000
86 -5.4998 2.00000
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91 -5.3451 2.00000
92 -5.3340 2.00000
93 -5.2597 2.00000
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95 -5.1498 2.00000
96 -5.1245 2.00000
97 -5.0369 2.00000
98 -5.0107 2.00000
99 -4.9803 2.00000
100 -4.9472 2.00000
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102 -4.8805 2.00000
103 -4.8618 2.00000
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105 -4.7682 2.00000
106 -4.6998 2.00000
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118 -4.2072 2.00000
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120 -4.0902 2.00000
121 -4.0343 2.00000
122 -4.0155 2.00000
123 -3.9391 2.00000
124 -3.9270 2.00000
125 -3.8955 2.00000
126 -3.8753 2.00000
127 -3.8351 2.00000
128 -3.7872 2.00000
129 -3.7700 2.00000
130 -3.6406 2.00000
131 -3.6208 2.00000
132 -3.3807 2.00000
133 -3.3363 2.00000
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136 -3.2460 2.00000
137 -3.2203 2.00000
138 -3.1283 2.00000
139 -3.0753 2.00000
140 -3.0595 2.00000
141 -3.0317 2.00000
142 -2.9949 2.00000
143 -2.9019 2.00000
144 -2.8770 2.00000
145 -2.6311 2.00000
146 -2.5539 2.00000
147 -2.3227 2.00000
148 -2.3135 2.00000
149 -2.2766 2.00000
150 -2.2032 2.00000
151 -2.1825 2.00000
152 -2.1538 2.00000
153 -2.1193 2.00000
154 -2.0196 2.00000
155 -2.0086 2.00000
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159 -1.8230 2.00000
160 -1.7971 2.00000
161 -1.7914 2.00000
162 -1.6703 2.00000
163 -1.6676 2.00000
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168 0.8637 -0.00000
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170 1.5792 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.6854 2.00000
3 -24.5134 2.00000
4 -24.0361 2.00000
5 -23.3685 2.00000
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160 -1.2317 2.01748
161 -1.2184 2.02143
162 -0.9902 1.96072
163 -0.8439 1.05557
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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 30161.90627-35827.69532 29669.30473 113.51995 6.88988 13.21884
Hartree 34557.70749-29450.81316 33578.26114 42.67837 31.70405 29.03883
E(xc) -1328.53593 -1330.16286 -1327.86469 0.28653 -0.07687 -0.25555
Local -68982.19089 61011.45864-67466.29151 -152.81715 -44.47238 -52.23977
n-local 890.38733 909.82864 909.90268 -0.27361 -0.67739 3.26890
augment -22.17311 -20.64357 -24.64477 -0.48236 0.25404 1.20667
Kinetic 4576.41981 4544.00465 4502.78468 -5.37661 6.62658 6.16846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9223613 -19.4663148 -13.9910839 -2.4648779 0.2479085 0.4063854
in kB -1.4643725 -14.8286053 -10.6578088 -1.8776385 0.1888461 0.3095670
external PRESSURE = -8.9835956 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.878E+00 -.470E+01 0.332E-04 0.107E-03 0.490E-04
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.907E+00 0.464E+01 0.299E-04 0.210E-03 -.198E-04
-.268E+02 -.122E+03 0.221E+02 0.318E+02 0.128E+03 -.223E+02 -.496E+01 -.625E+01 0.793E-01 -.737E-04 -.470E-03 0.480E-04
0.382E+02 -.849E+02 0.289E+02 -.434E+02 0.860E+02 -.332E+02 0.523E+01 -.102E+01 0.429E+01 0.384E-04 -.325E-03 -.927E-04
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.528E+01 0.827E+00 -.470E+01 -.793E-06 0.209E-03 -.284E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 -.671E-05 0.105E-03 0.864E-05
0.323E+02 -.846E+02 -.319E+02 -.371E+02 0.855E+02 0.363E+02 0.481E+01 -.911E+00 -.436E+01 0.737E-04 -.324E-03 -.153E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.950E-05 0.103E-03 0.299E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.852E+00 0.466E+01 0.762E-05 0.211E-03 -.564E-05
0.326E+00 -.716E+02 0.674E+01 -.246E+00 0.691E+02 -.724E+01 -.255E+00 0.453E+01 0.862E+00 -.830E-04 0.650E-03 0.108E-03
0.244E+02 -.582E+03 -.785E+02 -.302E+02 0.597E+03 0.779E+02 0.518E+01 -.141E+02 0.191E+01 -.100E-02 -.544E-03 0.100E-02
-.214E+03 -.813E+03 -.677E+02 0.259E+03 0.829E+03 0.612E+02 -.451E+02 -.150E+02 0.635E+01 0.171E-02 -.169E-02 0.128E-02
0.130E+03 -.843E+03 0.366E+03 -.142E+03 0.865E+03 -.406E+03 0.106E+02 -.227E+02 0.390E+02 -.169E-02 -.142E-02 -.111E-02
0.522E+02 -.803E+03 -.330E+03 -.645E+02 0.819E+03 0.374E+03 0.122E+02 -.152E+02 -.440E+02 0.654E-03 -.195E-02 0.179E-02
0.201E+03 -.764E+03 -.299E+02 -.228E+03 0.776E+03 0.390E+02 0.269E+02 -.121E+02 -.869E+01 -.184E-02 -.207E-02 -.106E-03
0.201E+02 -.819E+03 -.398E+02 -.225E+02 0.858E+03 0.463E+02 0.257E+01 -.403E+02 -.682E+01 -.238E-03 0.206E-02 0.463E-03
-.265E+03 -.743E+03 0.261E+03 0.292E+03 0.756E+03 -.275E+03 -.257E+02 -.145E+02 0.130E+02 0.809E-03 -.206E-02 -.369E-02
-----------------------------------------------------------------------------------------------
-.916E+02 0.730E+02 0.380E+02 0.000E+00 -.136E-11 0.000E+00 0.916E+02 -.730E+02 -.379E+02 -.193E-02 -.325E-01 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50883 7.79849 0.67623 0.003949 0.001451 0.019079
6.51398 9.75951 4.81453 -0.002117 -0.000379 0.006847
0.76088 7.79111 2.08518 0.005023 -0.000433 -0.011360
0.76318 9.71437 3.44254 -0.003038 0.013110 -0.006751
6.58872 13.74860 4.75928 0.034518 -0.123762 -0.216741
0.78937 13.61666 3.30476 -0.013867 -0.017004 0.109580
6.49068 11.62765 0.72176 0.005945 0.025455 0.003313
6.48115 5.82514 4.79247 0.001984 -0.000521 -0.008136
0.76047 11.61515 2.08053 0.008039 0.010714 -0.005293
0.73196 5.80538 3.39953 -0.001472 -0.002921 0.006196
2.65304 16.59997 5.63560 -0.594557 1.154793 0.223815
6.51389 7.80726 6.12339 -0.000411 -0.006506 0.014713
6.50919 9.74185 10.17524 -0.011846 0.002534 0.006682
0.76350 7.83882 7.52888 0.002389 0.005362 -0.018403
0.77092 9.83028 8.81167 0.005030 -0.002952 0.002018
6.53365 13.61560 10.30121 -0.030594 -0.051528 -0.034056
0.79478 13.74616 8.89377 -0.059961 -1.307579 0.529966
6.52443 11.76242 6.07285 -0.009785 -0.007556 -0.010016
6.48096 5.80582 10.21422 0.004556 -0.001810 -0.007761
0.77519 11.81166 7.48382 -0.015099 0.001529 -0.010941
0.73506 5.83601 8.83181 0.001323 -0.004594 0.008805
2.67787 7.79932 0.67792 0.002957 0.003086 0.017964
2.68352 9.74181 4.80620 -0.001639 0.010980 -0.019413
4.59406 7.80444 2.08540 0.000248 0.008036 -0.017626
4.60192 9.73054 3.44410 0.002230 0.008602 0.007963
2.68008 13.66753 4.71884 -0.003011 -0.171025 -0.320023
4.64498 13.74509 3.39825 0.074181 -0.250559 0.010937
2.71258 11.62124 0.74566 -0.000354 0.028204 0.010695
2.64648 5.81559 4.79124 0.001824 -0.003134 -0.014213
4.61304 11.69075 2.16726 -0.014223 -0.029883 0.005832
4.56415 5.81776 3.40193 0.007059 -0.004344 0.012027
2.67374 7.79538 6.12088 0.000955 0.008055 0.019601
2.69232 9.74529 10.18186 0.005811 0.006071 0.006932
4.59281 7.81756 7.51534 0.004638 0.000472 -0.015453
4.60000 9.79587 8.79918 -0.005286 0.008255 0.018185
2.71044 13.60365 10.33014 -0.023770 -0.034396 -0.045721
4.60230 13.71065 8.87771 0.033745 -0.047303 0.096412
2.69148 11.72840 6.07747 0.027811 -0.000360 0.023959
2.65069 5.80671 10.21613 0.004719 -0.001776 -0.009647
4.60813 11.77523 7.48394 0.003220 0.003902 0.009540
4.56525 5.82494 8.82895 -0.001178 -0.001307 0.006758
4.55648 16.76874 8.03666 0.408644 -0.290706 0.419023
2.47859 14.93618 5.74180 0.893540 0.592867 -0.363386
0.86607 14.93429 2.26242 0.021422 -0.009105 0.007571
2.56458 4.50947 5.85608 0.000844 -0.000243 0.001230
0.64684 4.49469 2.34044 -0.000512 -0.003164 -0.002991
2.78408 14.93193 0.50606 0.029060 0.006837 -0.009691
0.84180 15.24399 8.43091 0.053531 1.691346 -0.565573
2.56491 4.50211 0.44484 -0.001101 -0.002396 0.002039
0.65062 4.55536 7.73738 -0.002182 0.002019 -0.005630
6.67320 14.98384 5.83184 -0.064546 0.091164 0.145386
4.73398 14.96750 2.25367 -0.062404 0.122924 0.151408
6.39425 4.52250 5.86124 0.000762 -0.002636 -0.000407
4.48176 4.50927 2.33981 0.000720 -0.000808 -0.001223
6.60554 14.94770 0.47383 0.009697 -0.000203 -0.022177
4.55971 15.11882 8.04843 -0.044332 -0.028300 -0.044485
6.39653 4.50145 0.44313 -0.000436 -0.000411 0.002625
4.47981 4.53829 7.74172 -0.001149 -0.002687 -0.004235
0.09966 15.05138 1.61474 -0.003217 -0.008053 0.013945
7.15414 4.43955 6.51362 0.001565 0.001325 -0.000397
1.40520 4.40499 1.68866 0.002920 -0.000493 -0.000335
2.01673 15.04652 1.15984 -0.017216 -0.007375 0.003918
0.74428 15.88712 7.68170 0.140349 -0.266618 0.034933
7.15477 4.41002 1.09514 0.002656 -0.001757 -0.001319
1.41279 4.45873 7.08904 0.001773 -0.001134 0.001349
7.30053 15.74014 5.79701 0.010196 0.031300 -0.134851
3.94756 15.08211 1.62950 -0.028018 -0.014984 -0.014655
3.32288 4.42508 6.50965 0.004717 0.000292 -0.000913
5.24024 4.41753 1.68826 0.001455 0.000047 -0.000865
5.84827 15.04881 1.14460 0.008128 0.004289 -0.014562
3.32364 4.41314 1.09650 0.000222 0.001364 -0.000095
5.24078 4.44949 7.09087 0.002674 -0.003070 -0.000033
3.39784 18.98191 7.00077 -0.176126 2.036149 0.370222
3.49605 17.41092 6.89545 -0.646903 0.374263 1.359612
6.06660 17.21782 7.82270 0.100927 0.093180 -0.104667
2.20376 17.28017 4.26806 -1.439123 -0.187986 -1.074410
4.15631 17.22955 9.50821 -0.110586 0.069781 0.090742
1.08735 16.81024 6.29764 -0.279425 -0.040123 0.323769
3.33635 20.02201 7.18173 0.132990 -2.116794 -0.370141
4.21598 17.11745 5.06313 1.598536 -1.359084 -0.596992
-----------------------------------------------------------------------------------
total drift: 0.061745 -0.002128 0.084770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.9732471236 eV
energy without entropy= -444.9126487159 energy(sigma->0) = -444.95304765
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.924 0.172 1.799
6 0.710 0.927 0.152 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.604 0.922 0.487 2.013
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.921 0.056 1.703
15 0.723 0.917 0.059 1.700
16 0.717 0.907 0.152 1.776
17 0.707 0.928 0.209 1.844
18 0.727 0.918 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.914 0.054 1.695
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.706 0.926 0.171 1.804
27 0.710 0.911 0.151 1.772
28 0.726 0.939 0.059 1.723
29 0.706 0.915 0.148 1.770
30 0.728 0.925 0.057 1.710
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.910 0.153 1.779
37 0.707 0.902 0.170 1.779
38 0.726 0.923 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.632 0.965 0.493 2.090
43 1.245 2.948 0.006 4.200
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.233 2.991 0.008 4.232
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.241 2.952 0.009 4.203
52 1.246 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.971 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.135 0.006 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.115 0.005 0.000 0.121
74 1.024 2.059 0.008 3.091
75 1.474 3.752 0.006 5.232
76 1.474 3.763 0.006 5.244
77 1.475 3.748 0.006 5.229
78 1.470 3.752 0.004 5.226
79 1.473 3.711 0.005 5.188
80 1.488 3.688 0.005 5.180
--------------------------------------------------
tot 61.80 110.42 5.08 177.31
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 814.942
User time (sec): 812.999
System time (sec): 1.944
Elapsed time (sec): 815.149
Maximum memory used (kb): 1576944.
Average memory used (kb): N/A
Minor page faults: 180011
Major page faults: 0
Voluntary context switches: 10243