iterations/neb0_image07_iter3_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 08:27:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 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 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.543 0.439- 51 1.63 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 0.066- 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 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.348 0.655 0.519- 76 1.56 43 1.67 78 1.70 74 1.71 80 1.87
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.40
17 0.103 0.543 0.821- 48 1.57 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.561- 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 2.38 17 2.40
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 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.540 0.435- 43 1.64 6 2.36 27 2.37 38 2.37
27 0.606 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.39
28 0.353 0.459 0.068- 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 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.595 0.229 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 0.308 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 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.39
37 0.600 0.541 0.820- 56 1.64 36 2.38 40 2.38 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 2.38
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.596 0.662 0.741- 77 1.59 75 1.59 56 1.65 74 1.69
43 0.328 0.590 0.528- 26 1.64 11 1.67
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.601 0.773- 63 0.93 17 1.57
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.867 0.592 0.535- 66 0.98 5 1.63
52 0.617 0.591 0.208- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.743- 37 1.64 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.086 0.627 0.713- 48 0.93
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.533- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.433 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 0.433 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.445 0.746 0.645- 79 1.17
74 0.459 0.687 0.635- 42 1.69 11 1.71
75 0.794 0.679 0.722- 42 1.59
76 0.304 0.682 0.394- 11 1.56
77 0.545 0.680 0.877- 42 1.59
78 0.143 0.665 0.575- 11 1.70
79 0.434 0.792 0.663- 73 1.17
80 0.551 0.693 0.482- 11 1.87
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)
0.849147050 0.307745790 0.062535330
0.849774560 0.385307010 0.444309100
0.099050650 0.307499650 0.192527820
0.099372090 0.383471330 0.317721320
0.858919420 0.542589530 0.438680310
0.103056680 0.537581960 0.305369620
0.847287370 0.458937490 0.066407360
0.845525790 0.229840430 0.442187670
0.099199650 0.458547040 0.192132710
0.095329130 0.229083790 0.313775360
0.347741360 0.655473350 0.519440670
0.849697620 0.308135780 0.564905330
0.849392070 0.384426950 0.938913350
0.099357070 0.309214480 0.694507310
0.100354730 0.387750220 0.812941770
0.852250750 0.537470280 0.950375410
0.102937380 0.542586930 0.820744690
0.851185580 0.464358090 0.560741290
0.845505760 0.229080520 0.942551680
0.100836550 0.466039330 0.690887480
0.095663830 0.230214810 0.814963050
0.349179450 0.307766450 0.062673300
0.349945310 0.384665730 0.443616560
0.599251870 0.307929440 0.192513490
0.600245530 0.384005420 0.317785950
0.350531350 0.539612160 0.435331890
0.605959750 0.541997060 0.312670910
0.353239370 0.458706220 0.068351570
0.345209730 0.229501290 0.442088100
0.601644470 0.461094820 0.198923860
0.595401430 0.229480790 0.313917770
0.348752670 0.307710550 0.564716290
0.350916290 0.384536600 0.939459270
0.599110850 0.308493630 0.693449340
0.600076750 0.386560220 0.812022200
0.352861380 0.537050590 0.952796640
0.600066210 0.541024170 0.819872000
0.350909450 0.463110750 0.561196060
0.345627200 0.229107310 0.942714730
0.601093480 0.464748390 0.690835040
0.595506950 0.229837350 0.814754390
0.595696430 0.661597130 0.741318580
0.327959500 0.590024330 0.528460150
0.112817290 0.589653380 0.209340490
0.334466270 0.177994480 0.540540860
0.084232810 0.177345830 0.215978370
0.362894110 0.589444290 0.046593180
0.110004950 0.600906780 0.772877850
0.334482830 0.177579340 0.041056140
0.084681440 0.179587130 0.714107400
0.866972660 0.592193430 0.535062090
0.617284060 0.590617370 0.208153080
0.834260030 0.178460970 0.540984560
0.584638890 0.177812040 0.215898170
0.862007650 0.590048950 0.043804870
0.594542970 0.596565000 0.742701100
0.834527980 0.177562020 0.040918720
0.584404100 0.179014260 0.714458340
0.012827720 0.594132790 0.149488840
0.933438100 0.175186740 0.601182250
0.183194870 0.173810090 0.155828080
0.262900680 0.593976560 0.106904950
0.085877060 0.626567820 0.713308000
0.933457490 0.173991270 0.101115650
0.184120010 0.175839180 0.654239640
0.950755640 0.621372450 0.532765700
0.514792650 0.595136930 0.150482450
0.433447070 0.174670790 0.600842520
0.683600490 0.174219710 0.155748140
0.762993080 0.594036210 0.105514480
0.433497060 0.174074720 0.101192360
0.683707210 0.175538640 0.654386120
0.445476620 0.746000010 0.645135060
0.458720810 0.686871630 0.634719160
0.793896370 0.678761660 0.721764080
0.303536100 0.681930460 0.393704740
0.545162490 0.680391490 0.876974490
0.142571700 0.664689080 0.574988720
0.433632730 0.791501730 0.663490310
0.551448130 0.693033880 0.481913650
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)
0.84914705 0.30774579 0.06253533
0.84977456 0.38530701 0.44430910
0.09905065 0.30749965 0.19252782
0.09937209 0.38347133 0.31772132
0.85891942 0.54258953 0.43868031
0.10305668 0.53758196 0.30536962
0.84728737 0.45893749 0.06640736
0.84552579 0.22984043 0.44218767
0.09919965 0.45854704 0.19213271
0.09532913 0.22908379 0.31377536
0.34774136 0.65547335 0.51944067
0.84969762 0.30813578 0.56490533
0.84939207 0.38442695 0.93891335
0.09935707 0.30921448 0.69450731
0.10035473 0.38775022 0.81294177
0.85225075 0.53747028 0.95037541
0.10293738 0.54258693 0.82074469
0.85118558 0.46435809 0.56074129
0.84550576 0.22908052 0.94255168
0.10083655 0.46603933 0.69088748
0.09566383 0.23021481 0.81496305
0.34917945 0.30776645 0.06267330
0.34994531 0.38466573 0.44361656
0.59925187 0.30792944 0.19251349
0.60024553 0.38400542 0.31778595
0.35053135 0.53961216 0.43533189
0.60595975 0.54199706 0.31267091
0.35323937 0.45870622 0.06835157
0.34520973 0.22950129 0.44208810
0.60164447 0.46109482 0.19892386
0.59540143 0.22948079 0.31391777
0.34875267 0.30771055 0.56471629
0.35091629 0.38453660 0.93945927
0.59911085 0.30849363 0.69344934
0.60007675 0.38656022 0.81202220
0.35286138 0.53705059 0.95279664
0.60006621 0.54102417 0.81987200
0.35090945 0.46311075 0.56119606
0.34562720 0.22910731 0.94271473
0.60109348 0.46474839 0.69083504
0.59550695 0.22983735 0.81475439
0.59569643 0.66159713 0.74131858
0.32795950 0.59002433 0.52846015
0.11281729 0.58965338 0.20934049
0.33446627 0.17799448 0.54054086
0.08423281 0.17734583 0.21597837
0.36289411 0.58944429 0.04659318
0.11000495 0.60090678 0.77287785
0.33448283 0.17757934 0.04105614
0.08468144 0.17958713 0.71410740
0.86697266 0.59219343 0.53506209
0.61728406 0.59061737 0.20815308
0.83426003 0.17846097 0.54098456
0.58463889 0.17781204 0.21589817
0.86200765 0.59004895 0.04380487
0.59454297 0.59656500 0.74270110
0.83452798 0.17756202 0.04091872
0.58440410 0.17901426 0.71445834
0.01282772 0.59413279 0.14948884
0.93343810 0.17518674 0.60118225
0.18319487 0.17381009 0.15582808
0.26290068 0.59397656 0.10690495
0.08587706 0.62656782 0.71330800
0.93345749 0.17399127 0.10111565
0.18412001 0.17583918 0.65423964
0.95075564 0.62137245 0.53276570
0.51479265 0.59513693 0.15048245
0.43344707 0.17467079 0.60084252
0.68360049 0.17421971 0.15574814
0.76299308 0.59403621 0.10551448
0.43349706 0.17407472 0.10119236
0.68370721 0.17553864 0.65438612
0.44547662 0.74600001 0.64513506
0.45872081 0.68687163 0.63471916
0.79389637 0.67876166 0.72176408
0.30353610 0.68193046 0.39370474
0.54516249 0.68039149 0.87697449
0.14257170 0.66468908 0.57498872
0.43363273 0.79150173 0.66349031
0.55144813 0.69303388 0.48191365
position of ions in cartesian coordinates (Angst):
6.50709876 7.79403143 0.67771163
6.51190743 9.75836240 4.81509324
0.75903504 7.78779764 2.08647404
0.76149826 9.71187160 3.44322855
6.58198541 13.74173095 4.75409258
0.78973364 13.61490824 3.30936997
6.49284785 11.62314266 0.71967383
6.47934868 5.82098470 4.79210275
0.76017684 11.61325404 2.08219213
0.73051666 5.80182188 3.40046516
2.66477682 16.60064916 5.62931360
6.51131783 7.80390839 6.12202594
6.50897637 9.73607382 10.17524809
0.76138316 7.83122776 7.52655629
0.76902833 9.82023962 8.81006133
6.53088272 13.61207981 10.29946542
0.78881944 13.74166511 8.89462360
6.52272022 11.76042586 6.07689915
6.47919519 5.80173907 10.21467762
0.77272057 11.80300528 7.48732725
0.73308150 5.83046632 8.83196646
2.67579704 7.79455467 0.67920685
2.68166591 9.74212121 4.80758800
4.59212700 7.79868258 2.08631874
4.59974152 9.72539807 3.44392896
2.68615679 13.66632549 4.71780488
4.64353016 13.72672594 3.38849595
2.70690862 11.61728547 0.74074374
2.64537668 5.81239557 4.79102368
4.61046174 11.67777963 2.15578959
4.56262070 5.81187638 3.40200849
2.67252659 7.79313893 6.11997726
2.68910662 9.73885084 10.18116437
4.59104635 7.81297137 7.51509079
4.59844814 9.79010144 8.80009571
2.70401204 13.60145065 10.32570491
4.59836737 13.70208633 8.88516603
2.68905421 11.72883548 6.08182761
2.64857580 5.80241755 10.21644463
4.60623945 11.77031067 7.48675895
4.56342931 5.82090669 8.82970516
4.56488131 16.75574123 8.03386219
2.51318644 14.94307419 5.72706005
0.86453017 14.93367943 2.26867732
2.56304847 4.50792380 5.85798184
0.64548445 4.49149596 2.34061375
2.78089385 14.92838398 0.50494241
0.84297893 15.21868529 8.37587821
2.56317537 4.49740988 0.44493606
0.64892234 4.54825957 7.73896756
6.64369819 14.99800925 5.79860699
4.73030948 14.95809364 2.25580905
6.39301804 4.51973822 5.86279033
4.48014628 4.50330329 2.33974460
6.60565082 14.94369772 0.47472477
4.55604223 15.10872450 8.04884492
6.39507136 4.49697123 0.44344681
4.47834706 4.53375095 7.74277079
0.09830010 15.04712587 1.62004943
7.15302950 4.43681441 6.51516835
1.40384061 4.40194910 1.68874942
2.01463420 15.04316915 1.15855674
0.65808450 15.86858192 7.73030426
7.15317809 4.40653770 1.09581659
1.41093005 4.45333824 7.09016508
7.28573554 15.73700294 5.77372041
3.94490756 15.07255692 1.63081744
3.32154824 4.42374736 6.51148661
5.23849891 4.41232322 1.68788309
5.84689227 15.04467986 1.14348785
3.32193132 4.40865117 1.09664792
5.23931672 4.44572670 7.09175252
3.41373189 18.89334545 6.99149638
3.51522344 17.39584828 6.87861656
6.08370727 17.19045355 7.82194499
2.32602749 17.27070722 4.26668063
4.17763468 17.23173095 9.50400056
1.09254119 16.83404858 6.23130226
3.32297097 20.04573111 7.19041700
4.22580217 17.55191465 5.22262352
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2108615E+04 (-0.1160457E+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 = 23715.85589961
-Hartree energ DENC = -37886.78749881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57183445
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00989282
eigenvalues EBANDS = -531.10225604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2108.61543928 eV
energy without entropy = 2108.62533210 energy(sigma->0) = 2108.61873688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2245149E+04 (-0.2156492E+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 = 23715.85589961
-Hartree energ DENC = -37886.78749881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57183445
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00873114
eigenvalues EBANDS = -2776.26974118
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.53342190 eV
energy without entropy = -136.54215304 energy(sigma->0) = -136.53633228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3265413E+03 (-0.3214249E+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 = 23715.85589961
-Hartree energ DENC = -37886.78749881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57183445
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01990776
eigenvalues EBANDS = -3102.78244069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.07476032 eV
energy without entropy = -463.05485256 energy(sigma->0) = -463.06812440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1292898E+02 (-0.1288158E+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 = 23715.85589961
-Hartree energ DENC = -37886.78749881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57183445
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01909010
eigenvalues EBANDS = -3115.71224223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.00374420 eV
energy without entropy = -475.98465410 energy(sigma->0) = -475.99738083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4667768E+00 (-0.4665337E+00)
number of electron 325.9999805 magnetization
augmentation part 12.2750923 magnetization
Broyden mixing:
rms(total) = 0.43249E+01 rms(broyden)= 0.43216E+01
rms(prec ) = 0.45145E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -37886.78749881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57183445
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01908107
eigenvalues EBANDS = -3116.17902806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.47052099 eV
energy without entropy = -476.45143992 energy(sigma->0) = -476.46416064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2932669E+02 (-0.1483133E+02)
number of electron 325.9999805 magnetization
augmentation part 9.3711758 magnetization
Broyden mixing:
rms(total) = 0.27322E+01 rms(broyden)= 0.27292E+01
rms(prec ) = 0.27845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38292.95684215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.18681265
PAW double counting = 19984.52503055 -19315.79675479
entropy T*S EENTRO = 0.02143616
eigenvalues EBANDS = -2700.86128670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14383047 eV
energy without entropy = -447.16526663 energy(sigma->0) = -447.15097586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2867015E+01 (-0.2335257E+01)
number of electron 325.9999830 magnetization
augmentation part 8.9667634 magnetization
Broyden mixing:
rms(total) = 0.12256E+01 rms(broyden)= 0.12251E+01
rms(prec ) = 0.12522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38331.56693312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.84608785
PAW double counting = 27022.53564549 -26353.51482994
entropy T*S EENTRO = -0.04810949
eigenvalues EBANDS = -2663.26644973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27681513 eV
energy without entropy = -444.22870564 energy(sigma->0) = -444.26077863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3849532E+00 (-0.4091771E+00)
number of electron 325.9999816 magnetization
augmentation part 9.0946816 magnetization
Broyden mixing:
rms(total) = 0.61977E+00 rms(broyden)= 0.61889E+00
rms(prec ) = 0.64706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
1.7702 1.0041 0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38340.81969597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05114616
PAW double counting = 31164.36006039 -30494.91830242
entropy T*S EENTRO = -0.02174741
eigenvalues EBANDS = -2656.28109647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89186190 eV
energy without entropy = -443.87011449 energy(sigma->0) = -443.88461277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.1031305E+01 (-0.1084967E+01)
number of electron 325.9999845 magnetization
augmentation part 9.5571077 magnetization
Broyden mixing:
rms(total) = 0.85310E+00 rms(broyden)= 0.84665E+00
rms(prec ) = 0.96166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
2.2785 0.9487 0.9487 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38367.44352327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.45436087
PAW double counting = 33606.95298805 -32937.39075614
entropy T*S EENTRO = -0.01224618
eigenvalues EBANDS = -2633.22176445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92316731 eV
energy without entropy = -444.91092114 energy(sigma->0) = -444.91908525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) : 0.1148885E+01 (-0.1131725E+00)
number of electron 325.9999816 magnetization
augmentation part 9.1637070 magnetization
Broyden mixing:
rms(total) = 0.33953E+00 rms(broyden)= 0.32746E+00
rms(prec ) = 0.37172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.4331 1.0140 1.0140 0.8484 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38388.84889479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65203768
PAW double counting = 35057.91431137 -34388.61487578
entropy T*S EENTRO = -0.01140960
eigenvalues EBANDS = -2612.60322461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77428192 eV
energy without entropy = -443.76287232 energy(sigma->0) = -443.77047872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2462116E-01 (-0.9873658E-01)
number of electron 325.9999826 magnetization
augmentation part 9.2185833 magnetization
Broyden mixing:
rms(total) = 0.88727E-01 rms(broyden)= 0.86682E-01
rms(prec ) = 0.97677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
2.3885 1.1011 0.9490 0.9490 0.6763 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38397.17525073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29503290
PAW double counting = 35392.41586546 -34723.14383186
entropy T*S EENTRO = -0.05183479
eigenvalues EBANDS = -2604.82741556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.74966076 eV
energy without entropy = -443.69782597 energy(sigma->0) = -443.73238250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3320521E-02 (-0.7895193E-02)
number of electron 325.9999824 magnetization
augmentation part 9.1912061 magnetization
Broyden mixing:
rms(total) = 0.80862E-01 rms(broyden)= 0.80566E-01
rms(prec ) = 0.87240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
2.3157 1.9495 0.8752 0.8752 0.8010 0.8010 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38395.26153507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26927449
PAW double counting = 35269.78508667 -34600.43965590
entropy T*S EENTRO = -0.03919070
eigenvalues EBANDS = -2606.80473458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75298128 eV
energy without entropy = -443.71379058 energy(sigma->0) = -443.73991772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.8433636E-02 (-0.5297080E-02)
number of electron 325.9999827 magnetization
augmentation part 9.2359947 magnetization
Broyden mixing:
rms(total) = 0.91125E-01 rms(broyden)= 0.90265E-01
rms(prec ) = 0.10471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
2.5607 2.5607 0.9453 0.9453 0.8037 0.7325 0.7325 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38395.09749589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31344346
PAW double counting = 35134.44607863 -34465.02973945
entropy T*S EENTRO = -0.05368842
eigenvalues EBANDS = -2607.07778706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76141492 eV
energy without entropy = -443.70772650 energy(sigma->0) = -443.74351878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.9246199E-04 (-0.4934810E-02)
number of electron 325.9999823 magnetization
augmentation part 9.1918226 magnetization
Broyden mixing:
rms(total) = 0.65828E-01 rms(broyden)= 0.64448E-01
rms(prec ) = 0.73913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.5201 2.5201 0.9324 0.9324 0.8638 0.8211 0.8211 0.2765 0.5609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38393.88983583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34946040
PAW double counting = 35014.80282217 -34345.34829522
entropy T*S EENTRO = -0.03515595
eigenvalues EBANDS = -2608.37827676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76150738 eV
energy without entropy = -443.72635143 energy(sigma->0) = -443.74978873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1635728E-02 (-0.6288217E-03)
number of electron 325.9999824 magnetization
augmentation part 9.2113845 magnetization
Broyden mixing:
rms(total) = 0.13902E-01 rms(broyden)= 0.13553E-01
rms(prec ) = 0.17115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.7157 2.5969 0.9627 0.9627 1.0069 0.9386 0.9386 0.2765 0.6528 0.6528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38393.91873274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36656805
PAW double counting = 35018.14836344 -34348.68942175
entropy T*S EENTRO = -0.04349848
eigenvalues EBANDS = -2608.36092399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75987165 eV
energy without entropy = -443.71637318 energy(sigma->0) = -443.74537216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3161772E-02 (-0.2235057E-03)
number of electron 325.9999824 magnetization
augmentation part 9.2126252 magnetization
Broyden mixing:
rms(total) = 0.12903E-01 rms(broyden)= 0.12900E-01
rms(prec ) = 0.15838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
2.8036 2.4414 1.4966 0.9620 0.9620 0.9494 0.9494 0.7511 0.7511 0.2765
0.5747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38393.42713157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38877486
PAW double counting = 34988.82692298 -34319.35854102
entropy T*S EENTRO = -0.04305285
eigenvalues EBANDS = -2608.88777965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76303343 eV
energy without entropy = -443.71998058 energy(sigma->0) = -443.74868248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1715206E-02 (-0.6690580E-04)
number of electron 325.9999824 magnetization
augmentation part 9.2151876 magnetization
Broyden mixing:
rms(total) = 0.52349E-02 rms(broyden)= 0.51274E-02
rms(prec ) = 0.74866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.8251 2.1702 2.1702 1.0051 1.0051 1.0304 1.0304 0.2765 0.7777 0.7777
0.7275 0.5924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38393.14254406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40309652
PAW double counting = 34990.40499314 -34320.94302591
entropy T*S EENTRO = -0.04432161
eigenvalues EBANDS = -2609.18072052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76474863 eV
energy without entropy = -443.72042702 energy(sigma->0) = -443.74997476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2053315E-02 (-0.3893146E-04)
number of electron 325.9999824 magnetization
augmentation part 9.2151003 magnetization
Broyden mixing:
rms(total) = 0.41459E-02 rms(broyden)= 0.41446E-02
rms(prec ) = 0.58457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
3.6760 2.3414 2.3414 1.0126 1.0126 1.0442 1.0442 0.2765 0.9668 0.7616
0.7616 0.7849 0.5773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38392.75792609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40961087
PAW double counting = 34996.46083884 -34327.00532833
entropy T*S EENTRO = -0.04396755
eigenvalues EBANDS = -2609.56780350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76680195 eV
energy without entropy = -443.72283440 energy(sigma->0) = -443.75214610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2420435E-02 (-0.5922390E-04)
number of electron 325.9999825 magnetization
augmentation part 9.2177436 magnetization
Broyden mixing:
rms(total) = 0.57878E-02 rms(broyden)= 0.57336E-02
rms(prec ) = 0.67058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
3.5220 2.3764 2.3764 1.1807 1.1807 1.0033 1.0033 0.2765 0.8784 0.8784
0.7627 0.7627 0.5869 0.7036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38392.11104120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41014807
PAW double counting = 34984.85870070 -34315.40168656
entropy T*S EENTRO = -0.04482954
eigenvalues EBANDS = -2610.21828765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76922238 eV
energy without entropy = -443.72439284 energy(sigma->0) = -443.75427920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5822605E-03 (-0.1341487E-04)
number of electron 325.9999824 magnetization
augmentation part 9.2165598 magnetization
Broyden mixing:
rms(total) = 0.21467E-02 rms(broyden)= 0.21107E-02
rms(prec ) = 0.26855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
4.4071 2.4725 2.2407 2.2407 1.0354 1.0354 0.2765 1.0399 1.0399 0.8680
0.8680 0.8034 0.5771 0.6921 0.6921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38391.91010314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40679657
PAW double counting = 34990.97261941 -34321.51665062
entropy T*S EENTRO = -0.04414821
eigenvalues EBANDS = -2610.41609247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76980464 eV
energy without entropy = -443.72565643 energy(sigma->0) = -443.75508857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1049705E-02 (-0.1617700E-04)
number of electron 325.9999825 magnetization
augmentation part 9.2168653 magnetization
Broyden mixing:
rms(total) = 0.21888E-02 rms(broyden)= 0.21864E-02
rms(prec ) = 0.25421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
5.5602 2.7776 2.4291 1.8106 0.9993 0.9993 1.0615 1.0615 0.9567 0.9567
0.2765 0.7581 0.7581 0.5755 0.6735 0.6735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38391.49415587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40482557
PAW double counting = 34997.99952969 -34328.54368060
entropy T*S EENTRO = -0.04433816
eigenvalues EBANDS = -2610.83080879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77085435 eV
energy without entropy = -443.72651619 energy(sigma->0) = -443.75607496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2605485E-03 (-0.3740244E-05)
number of electron 325.9999824 magnetization
augmentation part 9.2162046 magnetization
Broyden mixing:
rms(total) = 0.83650E-03 rms(broyden)= 0.82557E-03
rms(prec ) = 0.97425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
6.1624 2.8608 2.2798 2.0921 1.1005 1.1005 1.1440 1.1440 0.2765 0.9918
0.9918 0.8641 0.7979 0.7979 0.5772 0.6527 0.6527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38391.36408382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40538408
PAW double counting = 35000.75269478 -34331.29855221
entropy T*S EENTRO = -0.04414734
eigenvalues EBANDS = -2610.96018421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77111490 eV
energy without entropy = -443.72696756 energy(sigma->0) = -443.75639912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1542328E-03 (-0.3656389E-05)
number of electron 325.9999824 magnetization
augmentation part 9.2161244 magnetization
Broyden mixing:
rms(total) = 0.78307E-03 rms(broyden)= 0.78019E-03
rms(prec ) = 0.87184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
6.6470 3.0490 2.4125 2.2006 1.2825 1.2825 0.9860 0.9860 0.9878 0.9878
0.2765 1.0117 0.7794 0.7794 0.7335 0.5771 0.6513 0.6513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38391.22809088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40290859
PAW double counting = 34999.64887753 -34330.19479345
entropy T*S EENTRO = -0.04412643
eigenvalues EBANDS = -2611.09381830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77126913 eV
energy without entropy = -443.72714269 energy(sigma->0) = -443.75656032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.8056862E-04 (-0.6095971E-06)
number of electron 325.9999824 magnetization
augmentation part 9.2159749 magnetization
Broyden mixing:
rms(total) = 0.10161E-02 rms(broyden)= 0.10133E-02
rms(prec ) = 0.11400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
7.1187 3.0044 2.3635 2.3635 1.8070 1.0456 1.0456 0.2765 0.9821 0.9821
1.0222 1.0042 1.0042 0.7934 0.7934 0.5755 0.7046 0.7046 0.7071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38391.16098969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40267652
PAW double counting = 35000.72812907 -34331.27392021
entropy T*S EENTRO = -0.04405186
eigenvalues EBANDS = -2611.16096734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77134970 eV
energy without entropy = -443.72729784 energy(sigma->0) = -443.75666574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4433289E-04 (-0.8106740E-06)
number of electron 325.9999824 magnetization
augmentation part 9.2161585 magnetization
Broyden mixing:
rms(total) = 0.26557E-03 rms(broyden)= 0.25498E-03
rms(prec ) = 0.30268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
7.2907 2.9215 2.6224 2.6224 1.8267 0.9946 0.9946 1.0514 1.0514 0.2765
0.9950 0.9950 0.9768 0.9768 0.8280 0.7679 0.7679 0.5751 0.6805 0.6805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38391.10986206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40272062
PAW double counting = 35000.06756251 -34330.61298987
entropy T*S EENTRO = -0.04416611
eigenvalues EBANDS = -2611.21243292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77139403 eV
energy without entropy = -443.72722792 energy(sigma->0) = -443.75667199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2489176E-04 (-0.3222292E-06)
number of electron 325.9999824 magnetization
augmentation part 9.2163467 magnetization
Broyden mixing:
rms(total) = 0.54373E-03 rms(broyden)= 0.54033E-03
rms(prec ) = 0.61576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
7.4437 3.1038 2.4928 2.4928 1.9444 1.3918 1.3918 1.0352 1.0352 0.2765
0.9741 0.9741 0.9498 0.9498 0.7917 0.7917 0.8372 0.5757 0.7725 0.6786
0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38391.06370213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40191401
PAW double counting = 34999.55116370 -34330.09623621
entropy T*S EENTRO = -0.04422700
eigenvalues EBANDS = -2611.25810510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77141892 eV
energy without entropy = -443.72719192 energy(sigma->0) = -443.75667659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1283785E-04 (-0.1603990E-06)
number of electron 325.9999824 magnetization
augmentation part 9.2162313 magnetization
Broyden mixing:
rms(total) = 0.20286E-03 rms(broyden)= 0.20053E-03
rms(prec ) = 0.22528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
7.6001 3.5893 2.5887 2.5887 1.6479 1.6479 1.0325 1.0325 0.2765 1.1644
0.9592 0.9592 0.9758 0.9758 1.0029 1.0029 0.7658 0.7658 0.8034 0.5757
0.6704 0.6704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38391.03929698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40190492
PAW double counting = 34999.70293460 -34330.24825293
entropy T*S EENTRO = -0.04417057
eigenvalues EBANDS = -2611.28232460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77143176 eV
energy without entropy = -443.72726119 energy(sigma->0) = -443.75670824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1042753E-04 (-0.9764818E-07)
number of electron 325.9999824 magnetization
augmentation part 9.2161965 magnetization
Broyden mixing:
rms(total) = 0.12732E-03 rms(broyden)= 0.12626E-03
rms(prec ) = 0.14204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
7.6416 3.8467 2.7186 2.3007 1.9548 1.3140 1.3140 1.0838 1.0838 0.2765
1.2696 1.2696 0.9854 0.9854 1.0466 1.0466 0.7840 0.7840 0.5756 0.7670
0.7670 0.6781 0.6781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38391.01451339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40176637
PAW double counting = 34999.62490126 -34330.17029014
entropy T*S EENTRO = -0.04415474
eigenvalues EBANDS = -2611.30692535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77144219 eV
energy without entropy = -443.72728744 energy(sigma->0) = -443.75672394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5449780E-05 (-0.6249925E-07)
number of electron 325.9999824 magnetization
augmentation part 9.2161965 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23715.85589961
-Hartree energ DENC = -38390.99720684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40189184
PAW double counting = 34999.72965370 -34330.27507286
entropy T*S EENTRO = -0.04414710
eigenvalues EBANDS = -2611.32434019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77144764 eV
energy without entropy = -443.72730054 energy(sigma->0) = -443.75673194
--------------------------------------------------------------------------------------------------------
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 -89.7369 2 -89.7686 3 -89.7324 4 -89.7492 5 -89.9049
6 -89.8709 7 -89.6230 8 -90.0786 9 -89.6249 10 -90.0710
11 -90.8388 12 -89.7071 13 -89.7655 14 -89.7347 15 -89.8426
16 -89.9419 17 -90.0029 18 -89.7433 19 -90.0650 20 -89.7769
21 -90.0794 22 -89.7349 23 -89.7801 24 -89.7373 25 -89.7366
26 -90.0235 27 -89.9879 28 -89.6216 29 -90.0820 30 -89.6667
31 -90.0763 32 -89.7105 33 -89.7676 34 -89.7188 35 -89.8092
36 -89.9437 37 -90.1512 38 -89.7753 39 -90.0651 40 -89.8034
41 -90.0777 42 -90.7521 43 -76.9310 44 -76.7475 45 -76.8658
46 -76.8646 47 -76.6943 48 -76.6838 49 -76.8660 50 -76.8706
51 -76.5007 52 -76.8456 53 -76.8595 54 -76.8664 55 -76.6991
56 -76.7932 57 -76.8674 58 -76.8616 59 -39.9421 60 -40.1741
61 -40.2019 62 -39.8458 63 -40.9665 64 -40.1990 65 -40.1749
66 -40.2942 67 -39.9858 68 -40.1841 69 -40.2000 70 -39.8339
71 -40.2005 72 -40.1685 73 -36.4806 74 -69.6691 75 -80.8464
76 -80.4643 77 -80.8174 78 -80.3348 79 -77.2301 80 -80.5621
E-fermi : -0.7149 XC(G=0): -5.5285 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.2712 2.00000
3 -24.7597 2.00000
4 -24.2942 2.00000
5 -23.9316 2.00000
6 -21.6040 2.00000
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24 -12.2717 2.00000
25 -11.6267 2.00000
26 -11.3125 2.00000
27 -11.2009 2.00000
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29 -10.8737 2.00000
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31 -10.6495 2.00000
32 -10.5786 2.00000
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34 -10.2713 2.00000
35 -10.2404 2.00000
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120 -4.0755 2.00000
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122 -4.0204 2.00000
123 -3.9850 2.00000
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128 -3.6250 2.00000
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130 -3.5218 2.00000
131 -3.4643 2.00000
132 -3.4362 2.00000
133 -3.3917 2.00000
134 -3.3684 2.00000
135 -3.3573 2.00000
136 -3.0978 2.00000
137 -3.0703 2.00000
138 -2.5744 2.00000
139 -2.5509 2.00000
140 -2.5159 2.00000
141 -2.4069 2.00000
142 -2.3310 2.00000
143 -2.2650 2.00000
144 -2.2417 2.00000
145 -2.2365 2.00000
146 -2.1959 2.00000
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148 -2.1488 2.00000
149 -2.1224 2.00000
150 -2.0997 2.00000
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152 -1.9663 2.00000
153 -1.8643 2.00000
154 -1.8482 2.00000
155 -1.7816 2.00000
156 -1.6692 2.00000
157 -1.5371 2.00000
158 -1.4742 2.00000
159 -1.4579 2.00000
160 -1.3313 2.00012
161 -1.0443 2.04182
162 -0.8283 1.80925
163 -0.6726 0.65077
164 -0.5214 -0.04284
165 0.4048 -0.00000
166 0.7196 -0.00000
167 0.7302 -0.00000
168 0.7891 -0.00000
169 0.7922 -0.00000
170 0.7951 -0.00000
171 0.9633 -0.00000
172 1.0118 -0.00000
173 1.0531 -0.00000
174 1.0779 -0.00000
175 1.1399 -0.00000
176 1.2710 -0.00000
177 1.3188 -0.00000
178 1.4678 -0.00000
179 1.6249 -0.00000
180 1.7192 -0.00000
181 1.7810 -0.00000
182 1.7952 -0.00000
183 2.1452 -0.00000
184 2.1554 -0.00000
185 2.2284 -0.00000
186 2.2809 -0.00000
187 2.3132 -0.00000
188 2.3738 -0.00000
189 2.4861 -0.00000
190 2.5186 -0.00000
191 2.5526 -0.00000
192 2.5691 -0.00000
193 2.5935 -0.00000
194 2.6213 -0.00000
195 2.6908 -0.00000
196 2.8836 -0.00000
197 2.9031 -0.00000
198 2.9577 -0.00000
199 3.0842 -0.00000
200 3.1816 -0.00000
201 3.2410 -0.00000
202 3.2693 -0.00000
203 3.2795 -0.00000
204 3.3076 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3133 2.00000
2 -25.2763 2.00000
3 -24.7599 2.00000
4 -24.2929 2.00000
5 -23.9314 2.00000
6 -21.4505 2.00000
7 -21.4475 2.00000
8 -21.4451 2.00000
9 -21.4138 2.00000
10 -21.4121 2.00000
11 -21.3852 2.00000
12 -21.1510 2.00000
13 -20.9810 2.00000
14 -20.8351 2.00000
15 -20.7948 2.00000
16 -20.7776 2.00000
17 -20.7555 2.00000
18 -20.7531 2.00000
19 -20.7167 2.00000
20 -20.7133 2.00000
21 -20.5799 2.00000
22 -20.5409 2.00000
23 -16.3223 2.00000
24 -11.7521 2.00000
25 -11.7387 2.00000
26 -11.2605 2.00000
27 -11.1288 2.00000
28 -11.0087 2.00000
29 -10.8987 2.00000
30 -10.7742 2.00000
31 -10.7387 2.00000
32 -10.7259 2.00000
33 -10.6694 2.00000
34 -10.5153 2.00000
35 -10.4852 2.00000
36 -10.3045 2.00000
37 -10.2539 2.00000
38 -10.2285 2.00000
39 -10.2060 2.00000
40 -9.8462 2.00000
41 -9.7808 2.00000
42 -9.6644 2.00000
43 -9.5602 2.00000
44 -9.5293 2.00000
45 -9.4624 2.00000
46 -9.3702 2.00000
47 -9.3565 2.00000
48 -9.2864 2.00000
49 -9.2829 2.00000
50 -8.9022 2.00000
51 -8.6071 2.00000
52 -8.6034 2.00000
53 -8.3798 2.00000
54 -8.3705 2.00000
55 -8.3125 2.00000
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57 -8.0615 2.00000
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60 -7.4966 2.00000
61 -7.4329 2.00000
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63 -7.3834 2.00000
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65 -7.3383 2.00000
66 -7.2479 2.00000
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69 -6.8004 2.00000
70 -6.7892 2.00000
71 -6.6072 2.00000
72 -6.5959 2.00000
73 -6.5123 2.00000
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77 -6.0700 2.00000
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81 -5.8753 2.00000
82 -5.8108 2.00000
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84 -5.7391 2.00000
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95 -5.1912 2.00000
96 -5.1576 2.00000
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98 -5.0946 2.00000
99 -4.9794 2.00000
100 -4.9573 2.00000
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103 -4.8408 2.00000
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122 -4.0055 2.00000
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128 -3.7396 2.00000
129 -3.7292 2.00000
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139 -3.0146 2.00000
140 -3.0006 2.00000
141 -2.9763 2.00000
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143 -2.8438 2.00000
144 -2.8111 2.00000
145 -2.5954 2.00000
146 -2.5224 2.00000
147 -2.3972 2.00000
148 -2.2380 2.00000
149 -2.2271 2.00000
150 -2.1426 2.00000
151 -2.1194 2.00000
152 -2.1078 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.7593 2.00000
4 -24.2936 2.00000
5 -23.9313 2.00000
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161 -1.1319 2.01204
162 -0.9647 2.07074
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29775.58009-35395.93222 29336.14232 177.49218 -63.18610 45.05031
Hartree 34200.73758-29042.10824 33232.32136 89.96775 -15.51626 41.61308
E(xc) -1328.66203 -1330.21950 -1327.98888 0.35979 -0.09607 -0.24189
Local -68244.27208 60172.19579-66782.96769 -264.41011 67.60654 -94.90652
n-local 889.92741 910.56415 911.14721 -0.22747 -1.32236 3.29628
augment -22.06831 -20.51038 -25.16305 -0.33628 0.72264 1.27479
Kinetic 4583.57345 4541.55566 4501.77788 -4.57801 9.99784 5.25918
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6272333 -19.8980820 -10.1742017 -1.7321593 -1.7937648 1.3452323
in kB -0.4777995 -15.1575071 -7.7502714 -1.3194848 -1.3664132 1.0247404
external PRESSURE = -7.7951926 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.870E+00 -.470E+01 0.480E-05 -.537E-04 0.317E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.110E+03 -.348E+02 -.528E+01 0.894E+00 0.464E+01 0.972E-06 0.646E-04 0.191E-05
-.293E+02 -.121E+03 0.216E+02 0.345E+02 0.127E+03 -.217E+02 -.517E+01 -.623E+01 0.101E-01 0.322E-04 0.208E-03 0.288E-04
0.381E+02 -.846E+02 0.285E+02 -.434E+02 0.856E+02 -.328E+02 0.523E+01 -.101E+01 0.430E+01 0.122E-04 0.937E-04 0.973E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.825E+00 -.470E+01 -.111E-05 0.540E-04 -.216E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 -.394E-05 -.616E-04 -.504E-06
0.327E+02 -.844E+02 -.323E+02 -.375E+02 0.853E+02 0.366E+02 0.483E+01 -.906E+00 -.437E+01 -.814E-04 0.850E-04 0.109E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 0.696E-05 -.598E-04 0.346E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.846E+00 0.466E+01 -.658E-05 0.630E-04 0.342E-06
0.235E+01 -.912E+02 -.115E+01 -.266E+01 0.921E+02 0.136E+01 -.166E+00 0.224E+01 0.489E+00 0.725E-04 -.530E-03 -.105E-03
0.346E+02 -.549E+03 -.104E+03 -.430E+02 0.562E+03 0.107E+03 0.769E+01 -.123E+02 -.174E+01 0.723E-03 0.197E-03 -.682E-03
-.218E+03 -.799E+03 -.728E+02 0.263E+03 0.814E+03 0.668E+02 -.451E+02 -.144E+02 0.589E+01 -.103E-02 0.684E-03 -.122E-02
0.117E+03 -.809E+03 0.386E+03 -.127E+03 0.834E+03 -.430E+03 0.914E+01 -.251E+02 0.416E+02 0.105E-02 0.371E-03 0.166E-02
0.526E+02 -.799E+03 -.332E+03 -.644E+02 0.814E+03 0.377E+03 0.115E+02 -.155E+02 -.446E+02 -.521E-03 0.470E-03 -.198E-02
0.209E+03 -.754E+03 -.207E+02 -.238E+03 0.766E+03 0.306E+02 0.293E+02 -.116E+02 -.970E+01 0.101E-02 0.843E-03 0.479E-03
0.261E+02 -.811E+03 -.503E+02 -.286E+02 0.840E+03 0.552E+02 0.286E+01 -.332E+02 -.551E+01 0.116E-03 -.220E-02 -.424E-03
-.263E+03 -.808E+03 0.273E+03 0.282E+03 0.824E+03 -.286E+03 -.174E+02 -.164E+02 0.123E+02 -.951E-03 -.103E-03 0.362E-02
-----------------------------------------------------------------------------------------------
-.102E+03 0.613E+02 0.373E+02 0.000E+00 0.102E-11 -.568E-13 0.102E+03 -.613E+02 -.372E+02 0.359E-03 0.121E-01 0.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50710 7.79403 0.67771 0.002701 0.001859 0.036282
6.51191 9.75836 4.81509 -0.002132 0.007682 0.007296
0.75904 7.78780 2.08647 0.004633 0.000006 -0.027653
0.76150 9.71187 3.44323 -0.007354 0.009573 -0.007491
6.58199 13.74173 4.75409 0.041110 -0.340799 -0.408550
0.78973 13.61491 3.30937 -0.020970 -0.064598 0.175949
6.49285 11.62314 0.71967 0.009103 0.043291 0.005774
6.47935 5.82098 4.79210 -0.000408 -0.002722 -0.026815
0.76018 11.61325 2.08219 0.010322 0.006893 -0.012672
0.73052 5.80182 3.40047 -0.001037 -0.001794 0.025923
2.66478 16.60065 5.62931 -1.701503 0.651233 1.205797
6.51132 7.80391 6.12203 0.003696 -0.006800 0.028630
6.50898 9.73607 10.17525 -0.011699 0.008778 0.004279
0.76138 7.83123 7.52656 0.004350 0.006436 -0.034725
0.76903 9.82024 8.81006 0.001807 -0.001849 0.004789
6.53088 13.61208 10.29947 -0.015438 -0.098144 -0.204958
0.78882 13.74167 8.89462 -0.107579 -1.478847 0.782951
6.52272 11.76043 6.07690 -0.006943 -0.022255 0.004792
6.47920 5.80174 10.21468 0.004938 -0.006215 -0.019177
0.77272 11.80301 7.48733 -0.016918 0.028213 -0.015090
0.73308 5.83047 8.83197 0.000567 -0.007601 0.020189
2.67580 7.79455 0.67921 0.003251 0.003627 0.038946
2.68167 9.74212 4.80759 0.000503 0.018384 -0.023787
4.59213 7.79868 2.08632 0.001021 0.012429 -0.036524
4.59974 9.72540 3.44393 0.005895 0.016169 0.008370
2.68616 13.66633 4.71780 0.024062 -0.641153 -0.687084
4.64353 13.72673 3.38850 0.084241 -0.372893 0.097210
2.70691 11.61729 0.74074 -0.004026 0.037666 0.011602
2.64538 5.81240 4.79102 0.002960 -0.002882 -0.035433
4.61046 11.67778 2.15579 -0.022581 -0.024343 0.007276
4.56262 5.81188 3.40201 0.005385 -0.007531 0.032517
2.67253 7.79314 6.11998 0.001947 0.011617 0.042215
2.68911 9.73885 10.18116 0.003210 0.005484 0.002602
4.59105 7.81297 7.51509 0.006783 -0.000264 -0.031984
4.59845 9.79010 8.80010 -0.005278 0.012622 0.022749
2.70401 13.60145 10.32570 -0.064688 -0.078674 -0.220891
4.59837 13.70209 8.88517 0.039981 -0.262664 0.339901
2.68905 11.72884 6.08183 0.029081 -0.011140 0.043720
2.64858 5.80242 10.21644 0.004090 -0.008543 -0.022137
4.60624 11.77031 7.48676 -0.003116 0.015991 -0.009432
4.56343 5.82091 8.82971 0.001247 -0.004451 0.021136
4.56488 16.75574 8.03386 1.091230 -0.678026 0.926211
2.51319 14.94307 5.72706 1.105134 1.249717 -0.137005
0.86453 14.93368 2.26868 0.027160 0.056982 -0.003515
2.56305 4.50792 5.85798 0.000984 0.002844 0.003682
0.64548 4.49150 2.34061 -0.001786 -0.001999 -0.005033
2.78089 14.92838 0.50494 0.049449 0.081285 0.063977
0.84298 15.21869 8.37588 0.675134 0.060692 1.133839
2.56318 4.49741 0.44494 -0.002281 -0.002376 0.003987
0.64892 4.54826 7.73897 -0.002255 0.002438 -0.007613
6.64370 14.99801 5.79861 -0.171183 0.247996 0.295159
4.73031 14.95809 2.25581 -0.062542 0.232678 0.133262
6.39302 4.51974 5.86279 0.000168 -0.000630 0.001985
4.48015 4.50330 2.33974 -0.001008 0.001699 -0.003440
6.60565 14.94370 0.47472 -0.006547 0.070821 0.068365
4.55604 15.10872 8.04884 -0.147285 0.386385 -0.229234
6.39507 4.49697 0.44345 -0.001910 0.000407 0.003314
4.47835 4.53375 7.74277 -0.001347 -0.002403 -0.006083
0.09830 15.04713 1.62005 -0.011298 -0.017402 -0.002564
7.15303 4.43681 6.51517 0.002190 0.001223 -0.000454
1.40384 4.40195 1.68875 0.003508 0.000403 -0.000666
2.01463 15.04317 1.15856 -0.012702 -0.019462 -0.019056
0.65808 15.86858 7.73030 -0.441029 1.427171 -1.704299
7.15318 4.40654 1.09582 0.003139 -0.001011 -0.001418
1.41093 4.45334 7.09017 0.001774 -0.000994 0.001094
7.28574 15.73700 5.77372 0.110436 0.109592 -0.141177
3.94491 15.07256 1.63082 -0.050888 -0.028175 -0.053281
3.32155 4.42375 6.51149 0.006090 0.000142 -0.000261
5.23850 4.41232 1.68788 0.002420 0.000736 -0.000705
5.84689 15.04468 1.14349 0.045138 -0.007070 -0.059639
3.32193 4.40865 1.09665 0.000397 0.001916 -0.000194
5.23932 4.44573 7.09175 0.003449 -0.002709 -0.000502
3.41373 18.89335 6.99150 -0.469513 3.112051 0.691560
3.51522 17.39585 6.87862 -0.733854 0.594609 1.751105
6.08371 17.19045 7.82194 -0.069200 0.118115 -0.156114
2.32603 17.27071 4.26668 -1.509218 -0.214528 -2.377081
4.17763 17.23173 9.50400 -0.188024 0.092577 -0.060864
1.09254 16.83405 6.23130 -0.035210 -0.043012 0.207147
3.32297 20.04573 7.19042 0.332594 -3.518106 -0.620575
4.22580 17.55191 5.22262 2.153471 -0.766365 -0.840408
-----------------------------------------------------------------------------------
total drift: 0.059691 -0.033976 0.085539
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.7714476364 eV
energy without entropy= -443.7273005356 energy(sigma->0) = -443.75673194
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.928 0.173 1.804
6 0.709 0.929 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.613 0.928 0.486 2.027
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.715 0.914 0.152 1.780
17 0.704 0.931 0.212 1.846
18 0.726 0.919 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.915 0.054 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.931 0.173 1.810
27 0.709 0.917 0.152 1.779
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.727 0.928 0.057 1.712
31 0.706 0.916 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 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.714 0.916 0.153 1.782
37 0.706 0.907 0.169 1.782
38 0.725 0.924 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.631 0.964 0.491 2.086
43 1.246 2.952 0.006 4.204
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.230 3.030 0.008 4.268
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.241 2.958 0.009 4.208
52 1.246 2.943 0.009 4.198
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.155 0.007 0.001 0.162
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.101 0.003 0.000 0.105
74 1.025 2.062 0.010 3.097
75 1.474 3.751 0.006 5.231
76 1.476 3.773 0.007 5.256
77 1.475 3.746 0.006 5.228
78 1.470 3.753 0.004 5.226
79 1.475 3.678 0.003 5.156
80 1.497 3.646 0.005 5.148
--------------------------------------------------
tot 61.80 110.47 5.09 177.36
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 805.591
User time (sec): 803.775
System time (sec): 1.816
Elapsed time (sec): 805.744
Maximum memory used (kb): 1596644.
Average memory used (kb): N/A
Minor page faults: 170939
Major page faults: 0
Voluntary context switches: 8851