iterations/neb0_image07_iter22_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 13:02:00
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 0.445- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.317- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.859 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 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 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.661 0.520- 76 1.60 43 1.68 78 1.71 74 1.72 80 2.03
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 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.36
17 0.101 0.542 0.824- 48 1.62 16 2.36 36 2.37 20 2.43
18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.43
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 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 2.37
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 2.33 2 2.35 23 2.35 24 2.36
26 0.352 0.541 0.434- 43 1.65 6 2.36 27 2.37 38 2.40
27 0.607 0.540 0.311- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.198- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.600 0.540 0.823- 56 1.65 36 2.36 16 2.36 40 2.38
38 0.351 0.463 0.562- 23 2.37 20 2.37 40 2.38 26 2.40
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- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.72
43 0.355 0.595 0.518- 26 1.65 11 1.68
44 0.112 0.590 0.210- 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 0.046- 62 1.01 36 1.68
48 0.119 0.603 0.776- 63 0.96 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.593 0.534- 66 0.98 5 1.65
52 0.614 0.591 0.211- 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 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 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 0.150- 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 0.106- 47 1.01
63 0.078 0.625 0.711- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.621 0.528- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.764 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.440 0.750 0.650- 79 0.98
74 0.450 0.686 0.645- 42 1.72 11 1.72
75 0.798 0.679 0.720- 42 1.60
76 0.291 0.677 0.381- 11 1.60
77 0.545 0.681 0.879- 42 1.60
78 0.130 0.667 0.577- 11 1.71
79 0.435 0.788 0.661- 73 0.98
80 0.576 0.693 0.486- 11 2.03
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)
0.849099050 0.307666030 0.062760050
0.849693790 0.385244050 0.444573190
0.099017840 0.307410790 0.192561770
0.099026130 0.383478590 0.317489670
0.858823970 0.542267990 0.437764700
0.102897750 0.537618240 0.306096850
0.847346940 0.458997260 0.066312780
0.845451740 0.229749670 0.442152730
0.099314390 0.458583820 0.192172770
0.095239320 0.228999140 0.313817070
0.337190370 0.661375410 0.520083800
0.849620530 0.308007270 0.564908130
0.849344350 0.384402980 0.939249830
0.099292200 0.309048080 0.694328480
0.100132630 0.387419620 0.812749140
0.850304820 0.537188960 0.949627190
0.101059240 0.542431160 0.823596160
0.850894680 0.464230700 0.560829640
0.845494200 0.228994390 0.942590570
0.100221380 0.465357750 0.690578830
0.095603010 0.230100880 0.814909680
0.349116590 0.307665620 0.062873980
0.349704970 0.384799880 0.443569700
0.599174560 0.307862120 0.192516850
0.600286420 0.383913430 0.317883380
0.352410620 0.540851870 0.433971940
0.607086210 0.540184710 0.310636130
0.353007780 0.458902920 0.068122410
0.345240780 0.229454530 0.441972880
0.601586330 0.460357640 0.197777010
0.595412580 0.229366410 0.313974070
0.348764950 0.307729390 0.564789560
0.350605600 0.384489880 0.939815930
0.599146120 0.308408860 0.693407130
0.599900350 0.386503290 0.812083750
0.351857350 0.536994360 0.951550470
0.599915750 0.540055320 0.823413030
0.351044730 0.463458450 0.561952830
0.345587890 0.228993230 0.942713820
0.601165130 0.464778910 0.691346400
0.595470030 0.229734270 0.814765520
0.601704100 0.660076950 0.745125940
0.355283280 0.595462350 0.517544750
0.112363970 0.589565690 0.210016730
0.334450610 0.178008350 0.540598330
0.084140220 0.177268650 0.215980200
0.363327290 0.589165320 0.046393430
0.119384950 0.602602730 0.775738130
0.334343000 0.177449080 0.041057260
0.084522490 0.179431780 0.714123160
0.862995350 0.592569850 0.534248170
0.614437700 0.591101930 0.211494090
0.834223160 0.178393170 0.540998880
0.584560000 0.177707210 0.215916790
0.862108500 0.589816460 0.043615960
0.594550210 0.595331780 0.743158310
0.834427540 0.177453630 0.040930240
0.584328170 0.178885870 0.714488880
0.012956430 0.593850560 0.150005750
0.933416450 0.175164800 0.601226550
0.183162470 0.173772770 0.155841470
0.263145810 0.593777510 0.106116800
0.078018550 0.625159640 0.710623500
0.933414920 0.173927840 0.101107830
0.184043090 0.175745940 0.654302770
0.948479410 0.621125280 0.528008540
0.514657710 0.594616740 0.151010380
0.433488820 0.174676490 0.600878260
0.683526450 0.174145600 0.155740580
0.763501260 0.593934700 0.104633640
0.433388770 0.174015140 0.101199210
0.683677510 0.175459950 0.654432590
0.440298270 0.750092780 0.650310520
0.450074120 0.685794710 0.645097420
0.797897000 0.679295230 0.719790730
0.290805170 0.677496740 0.380734660
0.544987470 0.680786290 0.878914540
0.129950990 0.666633510 0.576911960
0.434929720 0.788313080 0.661469180
0.575518760 0.693280340 0.486175340
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)
0.84909905 0.30766603 0.06276005
0.84969379 0.38524405 0.44457319
0.09901784 0.30741079 0.19256177
0.09902613 0.38347859 0.31748967
0.85882397 0.54226799 0.43776470
0.10289775 0.53761824 0.30609685
0.84734694 0.45899726 0.06631278
0.84545174 0.22974967 0.44215273
0.09931439 0.45858382 0.19217277
0.09523932 0.22899914 0.31381707
0.33719037 0.66137541 0.52008380
0.84962053 0.30800727 0.56490813
0.84934435 0.38440298 0.93924983
0.09929220 0.30904808 0.69432848
0.10013263 0.38741962 0.81274914
0.85030482 0.53718896 0.94962719
0.10105924 0.54243116 0.82359616
0.85089468 0.46423070 0.56082964
0.84549420 0.22899439 0.94259057
0.10022138 0.46535775 0.69057883
0.09560301 0.23010088 0.81490968
0.34911659 0.30766562 0.06287398
0.34970497 0.38479988 0.44356970
0.59917456 0.30786212 0.19251685
0.60028642 0.38391343 0.31788338
0.35241062 0.54085187 0.43397194
0.60708621 0.54018471 0.31063613
0.35300778 0.45890292 0.06812241
0.34524078 0.22945453 0.44197288
0.60158633 0.46035764 0.19777701
0.59541258 0.22936641 0.31397407
0.34876495 0.30772939 0.56478956
0.35060560 0.38448988 0.93981593
0.59914612 0.30840886 0.69340713
0.59990035 0.38650329 0.81208375
0.35185735 0.53699436 0.95155047
0.59991575 0.54005532 0.82341303
0.35104473 0.46345845 0.56195283
0.34558789 0.22899323 0.94271382
0.60116513 0.46477891 0.69134640
0.59547003 0.22973427 0.81476552
0.60170410 0.66007695 0.74512594
0.35528328 0.59546235 0.51754475
0.11236397 0.58956569 0.21001673
0.33445061 0.17800835 0.54059833
0.08414022 0.17726865 0.21598020
0.36332729 0.58916532 0.04639343
0.11938495 0.60260273 0.77573813
0.33434300 0.17744908 0.04105726
0.08452249 0.17943178 0.71412316
0.86299535 0.59256985 0.53424817
0.61443770 0.59110193 0.21149409
0.83422316 0.17839317 0.54099888
0.58456000 0.17770721 0.21591679
0.86210850 0.58981646 0.04361596
0.59455021 0.59533178 0.74315831
0.83442754 0.17745363 0.04093024
0.58432817 0.17888587 0.71448888
0.01295643 0.59385056 0.15000575
0.93341645 0.17516480 0.60122655
0.18316247 0.17377277 0.15584147
0.26314581 0.59377751 0.10611680
0.07801855 0.62515964 0.71062350
0.93341492 0.17392784 0.10110783
0.18404309 0.17574594 0.65430277
0.94847941 0.62112528 0.52800854
0.51465771 0.59461674 0.15101038
0.43348882 0.17467649 0.60087826
0.68352645 0.17414560 0.15574058
0.76350126 0.59393470 0.10463364
0.43338877 0.17401514 0.10119921
0.68367751 0.17545995 0.65443259
0.44029827 0.75009278 0.65031052
0.45007412 0.68579471 0.64509742
0.79789700 0.67929523 0.71979073
0.29080517 0.67749674 0.38073466
0.54498747 0.68078629 0.87891454
0.12995099 0.66663351 0.57691196
0.43492972 0.78831308 0.66146918
0.57551876 0.69328034 0.48617534
position of ions in cartesian coordinates (Angst):
6.50673093 7.79201141 0.68014698
6.51128848 9.75676786 4.81795525
0.75878361 7.78554715 2.08684197
0.75884714 9.71205547 3.44071810
6.58125396 13.73358757 4.74416987
0.78851575 13.61582707 3.31725115
6.49330434 11.62465641 0.71864884
6.47878123 5.81868609 4.79172409
0.76105610 11.61418554 2.08262627
0.72982843 5.79967802 3.40091718
2.58392352 16.75012591 5.63628336
6.51072708 7.80065372 6.12205628
6.50861069 9.73546675 10.17889461
0.76088606 7.82701348 7.52461826
0.76732636 9.81186678 8.80797374
6.51597087 13.60495504 10.29135676
0.77442706 13.73772004 8.92552572
6.52049102 11.75719955 6.07785662
6.47910660 5.79955772 10.21509908
0.76800646 11.78574345 7.48398233
0.73261543 5.82758091 8.83138808
2.67531534 7.79200103 0.68138167
2.67982416 9.74551872 4.80708017
4.59153457 7.79697762 2.08635516
4.60005487 9.72306831 3.44498484
2.70055782 13.69772263 4.70306675
4.65216234 13.68082600 3.36644451
2.70513392 11.62226713 0.73826027
2.64561462 5.81121132 4.78977501
4.61001621 11.65910966 2.14336088
4.56270614 5.80897957 3.40261863
2.67262069 7.79361608 6.12077131
2.68672577 9.73766760 10.18502959
4.59131663 7.81082447 7.51463335
4.59709637 9.78865962 8.80076274
2.69631806 13.60002656 10.31219985
4.59721438 13.67754905 8.92354109
2.69009087 11.73764140 6.09002893
2.64827456 5.79952834 10.21643477
4.60678851 11.77108363 7.49230069
4.56314639 5.81829607 8.82982578
4.61091869 16.71724085 8.07512354
2.72257130 15.08079857 5.60876702
0.86105634 14.93145858 2.27600591
2.56292847 4.50827507 5.85860466
0.64477492 4.48954128 2.34063358
2.78421336 14.92131873 0.50277766
0.91485881 15.26163726 8.40687581
2.56210384 4.49411089 0.44494820
0.64770429 4.54432515 7.73913836
6.61321967 15.00754254 5.78978632
4.70849754 14.97036570 2.29201644
6.39273550 4.51802110 5.86294552
4.47954174 4.50064834 2.33994639
6.60642365 14.93780963 0.47267750
4.55609771 15.07749173 8.05379983
6.39430168 4.49422612 0.44357165
4.47776520 4.53049932 7.74310176
0.09928642 15.03997805 1.62565131
7.15286360 4.43625876 6.51564844
1.40359232 4.40100393 1.68889453
2.01651266 15.03812797 1.15001535
0.59786395 15.83291807 7.70121163
7.15285187 4.40493126 1.09573184
1.41034060 4.45097683 7.09084924
7.26829257 15.73074307 5.72216583
3.94387350 15.05938248 1.63653875
3.32186818 4.42389172 6.51187393
5.23793154 4.41044629 1.68780116
5.85078651 15.04210900 1.13394196
3.32110148 4.40714224 1.09672215
5.23908913 4.44373379 7.09225613
3.37404967 18.99699976 7.04758419
3.44896299 17.36857398 6.99108847
6.11436450 17.20396685 7.80055929
2.22846910 17.15841794 4.12612050
4.17629348 17.24172974 9.52502539
0.99582743 16.88329360 6.25214491
3.33290994 19.96497473 7.16851349
4.41025781 17.55815655 5.26880857
--------------------------------------------------------------------------------------------------------
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 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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 2348
Maximum index for augmentation-charges 4212 (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) : 0.2099185E+04 (-0.1160153E+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 = 23573.47891142
-Hartree energ DENC = -37753.95884322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89268364
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01738259
eigenvalues EBANDS = -530.33201506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.18547226 eV
energy without entropy = 2099.16808967 energy(sigma->0) = 2099.17967806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237753E+04 (-0.2149526E+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 = 23573.47891142
-Hartree energ DENC = -37753.95884322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89268364
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00202010
eigenvalues EBANDS = -2768.06947225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.56734742 eV
energy without entropy = -138.56936752 energy(sigma->0) = -138.56802078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3258391E+03 (-0.3212332E+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 = 23573.47891142
-Hartree energ DENC = -37753.95884322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89268364
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03193436
eigenvalues EBANDS = -3093.87458926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.40641888 eV
energy without entropy = -464.37448452 energy(sigma->0) = -464.39577410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1301695E+02 (-0.1296769E+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 = 23573.47891142
-Hartree energ DENC = -37753.95884322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89268364
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03179250
eigenvalues EBANDS = -3106.89168244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.42337021 eV
energy without entropy = -477.39157771 energy(sigma->0) = -477.41277271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4793885E+00 (-0.4790965E+00)
number of electron 325.9999870 magnetization
augmentation part 12.2373860 magnetization
Broyden mixing:
rms(total) = 0.42752E+01 rms(broyden)= 0.42718E+01
rms(prec ) = 0.44691E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -37753.95884322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89268364
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03182613
eigenvalues EBANDS = -3107.37103729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.90275869 eV
energy without entropy = -477.87093256 energy(sigma->0) = -477.89214998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2981948E+02 (-0.1476117E+02)
number of electron 325.9999898 magnetization
augmentation part 9.3465820 magnetization
Broyden mixing:
rms(total) = 0.27042E+01 rms(broyden)= 0.27016E+01
rms(prec ) = 0.27566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38161.10730462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35741588
PAW double counting = 19854.32273100 -19185.42031079
entropy T*S EENTRO = 0.04186041
eigenvalues EBANDS = -2690.63845127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.08327377 eV
energy without entropy = -448.12513418 energy(sigma->0) = -448.09722724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2476747E+01 (-0.2428421E+01)
number of electron 325.9999885 magnetization
augmentation part 9.0027735 magnetization
Broyden mixing:
rms(total) = 0.12261E+01 rms(broyden)= 0.12252E+01
rms(prec ) = 0.12593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0452
0.9825 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38202.47669796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.01057686
PAW double counting = 26706.07503516 -26036.91908105
entropy T*S EENTRO = -0.07684283
eigenvalues EBANDS = -2650.58030215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60652634 eV
energy without entropy = -445.52968351 energy(sigma->0) = -445.58091206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4038087E+00 (-0.9784282E+00)
number of electron 325.9999899 magnetization
augmentation part 8.9945434 magnetization
Broyden mixing:
rms(total) = 0.81352E+00 rms(broyden)= 0.81149E+00
rms(prec ) = 0.86736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
1.3601 1.2531 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38210.45834842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.39352998
PAW double counting = 30697.76574890 -30028.26610787
entropy T*S EENTRO = 0.00355831
eigenvalues EBANDS = -2645.80950157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01033504 eV
energy without entropy = -446.01389335 energy(sigma->0) = -446.01152114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.4924341E+00 (-0.7450933E+00)
number of electron 325.9999875 magnetization
augmentation part 9.5210729 magnetization
Broyden mixing:
rms(total) = 0.80695E+00 rms(broyden)= 0.80058E+00
rms(prec ) = 0.91835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
2.2896 0.9443 0.9443 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38228.25858034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.81878530
PAW double counting = 32544.84936134 -31875.12590909
entropy T*S EENTRO = -0.00285500
eigenvalues EBANDS = -2629.15948882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51790099 eV
energy without entropy = -445.51504599 energy(sigma->0) = -445.51694932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1043666E+00 (-0.6403353E+00)
number of electron 325.9999898 magnetization
augmentation part 9.0870916 magnetization
Broyden mixing:
rms(total) = 0.49385E+00 rms(broyden)= 0.48580E+00
rms(prec ) = 0.55149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.3806 1.0494 1.0494 0.8691 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38261.56475943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94127869
PAW double counting = 34692.16364152 -34022.74051229
entropy T*S EENTRO = 0.00384278
eigenvalues EBANDS = -2598.78654446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62226757 eV
energy without entropy = -445.62611035 energy(sigma->0) = -445.62354849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4726409E+00 (-0.5326645E-01)
number of electron 325.9999898 magnetization
augmentation part 9.0539357 magnetization
Broyden mixing:
rms(total) = 0.33336E+00 rms(broyden)= 0.33320E+00
rms(prec ) = 0.37844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.3989 1.2680 0.8557 0.8557 0.7732 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38269.77402071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46966454
PAW double counting = 34833.19569807 -34163.75643582
entropy T*S EENTRO = -0.01867543
eigenvalues EBANDS = -2590.62664290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14962663 eV
energy without entropy = -445.13095120 energy(sigma->0) = -445.14340149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.9976710E-01 (-0.7996676E-01)
number of electron 325.9999890 magnetization
augmentation part 9.1866868 magnetization
Broyden mixing:
rms(total) = 0.92101E-01 rms(broyden)= 0.87235E-01
rms(prec ) = 0.94592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
2.3895 1.4346 0.8180 0.8180 0.7918 0.3416 0.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38268.94387399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36921640
PAW double counting = 34703.58105461 -34033.98972804
entropy T*S EENTRO = -0.05430595
eigenvalues EBANDS = -2591.37300818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04985952 eV
energy without entropy = -444.99555358 energy(sigma->0) = -445.03175754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1540013E-01 (-0.5432008E-02)
number of electron 325.9999891 magnetization
augmentation part 9.1828512 magnetization
Broyden mixing:
rms(total) = 0.63333E-01 rms(broyden)= 0.63322E-01
rms(prec ) = 0.68493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0642
2.4653 1.7717 0.7523 0.7523 0.9011 0.9011 0.3387 0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38268.41749636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36655633
PAW double counting = 34639.54315599 -33969.94292384
entropy T*S EENTRO = -0.04240951
eigenvalues EBANDS = -2591.93292789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06525966 eV
energy without entropy = -445.02285015 energy(sigma->0) = -445.05112316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.5471729E-01 (-0.3329457E-01)
number of electron 325.9999885 magnetization
augmentation part 9.2988196 magnetization
Broyden mixing:
rms(total) = 0.32835E+00 rms(broyden)= 0.32673E+00
rms(prec ) = 0.37119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.5753 2.0255 0.9982 0.9982 0.9838 0.9838 0.5917 0.3612 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.27152766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44107237
PAW double counting = 34611.49611182 -33941.87103078
entropy T*S EENTRO = -0.07198033
eigenvalues EBANDS = -2590.20340799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11997695 eV
energy without entropy = -445.04799662 energy(sigma->0) = -445.09598351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.6415815E-01 (-0.3344954E-01)
number of electron 325.9999891 magnetization
augmentation part 9.1844948 magnetization
Broyden mixing:
rms(total) = 0.38421E-01 rms(broyden)= 0.29535E-01
rms(prec ) = 0.32560E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
2.9066 2.4259 1.0222 1.0222 0.8634 0.8634 0.7261 0.7261 0.3320 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.98947037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57625070
PAW double counting = 34622.63710969 -33953.03668463
entropy T*S EENTRO = -0.04568405
eigenvalues EBANDS = -2589.55812577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05581880 eV
energy without entropy = -445.01013475 energy(sigma->0) = -445.04059078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2246910E-01 (-0.2880111E-02)
number of electron 325.9999893 magnetization
augmentation part 9.1536910 magnetization
Broyden mixing:
rms(total) = 0.10421E+00 rms(broyden)= 0.10347E+00
rms(prec ) = 0.11578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
3.0255 2.4838 0.9816 0.9816 0.8477 0.8477 0.6953 0.6953 0.4723 0.3433
0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38271.56714179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62483766
PAW double counting = 34556.05266269 -33886.45093870
entropy T*S EENTRO = -0.02876496
eigenvalues EBANDS = -2589.06972842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07828790 eV
energy without entropy = -445.04952294 energy(sigma->0) = -445.06869958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6024487E-02 (-0.4015656E-03)
number of electron 325.9999892 magnetization
augmentation part 9.1764978 magnetization
Broyden mixing:
rms(total) = 0.50977E-01 rms(broyden)= 0.50909E-01
rms(prec ) = 0.55803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0155
2.9569 2.5029 0.9668 0.9668 0.8496 0.8496 0.6379 0.6379 0.5738 0.5738
0.3351 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38271.08560492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58629305
PAW double counting = 34506.33549717 -33836.71397503
entropy T*S EENTRO = -0.04040202
eigenvalues EBANDS = -2589.51485730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07226342 eV
energy without entropy = -445.03186140 energy(sigma->0) = -445.05879608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2107167E-03 (-0.2646434E-03)
number of electron 325.9999892 magnetization
augmentation part 9.1872327 magnetization
Broyden mixing:
rms(total) = 0.28374E-01 rms(broyden)= 0.28290E-01
rms(prec ) = 0.31021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
2.9433 2.5203 0.9757 0.9757 0.6539 0.6539 0.7467 0.7467 0.7066 0.7066
0.4515 0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.92590612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57099874
PAW double counting = 34492.44638950 -33822.81940331
entropy T*S EENTRO = -0.04422299
eigenvalues EBANDS = -2589.66069415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07205270 eV
energy without entropy = -445.02782971 energy(sigma->0) = -445.05731170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5421364E-03 (-0.5871835E-04)
number of electron 325.9999891 magnetization
augmentation part 9.1940401 magnetization
Broyden mixing:
rms(total) = 0.11884E-01 rms(broyden)= 0.11701E-01
rms(prec ) = 0.13274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
2.6307 2.4245 1.0791 1.0791 1.1222 1.1222 0.8667 0.8667 0.8405 0.8405
0.6396 0.6396 0.3376 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.82156508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55899791
PAW double counting = 34478.19187047 -33808.56261158
entropy T*S EENTRO = -0.04768192
eigenvalues EBANDS = -2589.75239027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07259484 eV
energy without entropy = -445.02491292 energy(sigma->0) = -445.05670086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2275188E-02 (-0.1175853E-03)
number of electron 325.9999891 magnetization
augmentation part 9.1970818 magnetization
Broyden mixing:
rms(total) = 0.40003E-02 rms(broyden)= 0.39645E-02
rms(prec ) = 0.57617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1205
3.0563 2.5587 2.1302 0.8672 0.8672 1.0430 1.0430 0.8987 0.8987 0.7868
0.7868 0.5982 0.5982 0.3376 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.69108913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54922636
PAW double counting = 34462.40559329 -33792.77658271
entropy T*S EENTRO = -0.04797190
eigenvalues EBANDS = -2589.87483156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07487002 eV
energy without entropy = -445.02689813 energy(sigma->0) = -445.05887939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3159056E-02 (-0.1514248E-03)
number of electron 325.9999890 magnetization
augmentation part 9.2090409 magnetization
Broyden mixing:
rms(total) = 0.37984E-01 rms(broyden)= 0.37831E-01
rms(prec ) = 0.42808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
2.8614 2.3277 2.3277 0.8899 0.8899 0.9189 0.9189 1.0146 1.0146 0.8385
0.8385 0.6023 0.6023 0.3377 0.3377 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.72576333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55179376
PAW double counting = 34439.53668651 -33769.90600197
entropy T*S EENTRO = -0.05439730
eigenvalues EBANDS = -2589.84113239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07802908 eV
energy without entropy = -445.02363179 energy(sigma->0) = -445.05989665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5684257E-03 (-0.2473297E-04)
number of electron 325.9999891 magnetization
augmentation part 9.2041849 magnetization
Broyden mixing:
rms(total) = 0.23535E-01 rms(broyden)= 0.23523E-01
rms(prec ) = 0.26471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
3.0572 2.4466 2.0637 1.0937 1.0937 1.0452 1.0452 0.7853 0.7853 0.8471
0.8471 0.7686 0.7686 0.5914 0.5914 0.3377 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.73806615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55797780
PAW double counting = 34449.88356130 -33780.25510563
entropy T*S EENTRO = -0.05182276
eigenvalues EBANDS = -2589.83479085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07746065 eV
energy without entropy = -445.02563790 energy(sigma->0) = -445.06018640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6967558E-03 (-0.2899315E-04)
number of electron 325.9999891 magnetization
augmentation part 9.2020433 magnetization
Broyden mixing:
rms(total) = 0.16546E-01 rms(broyden)= 0.16534E-01
rms(prec ) = 0.18827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
3.3440 2.8172 2.4038 1.4003 1.4003 0.8195 0.8195 1.0579 1.0579 0.8786
0.8786 0.7653 0.7653 0.3377 0.3377 0.6169 0.6169 0.5241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.65005350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56048009
PAW double counting = 34455.74165359 -33786.11268513
entropy T*S EENTRO = -0.05081174
eigenvalues EBANDS = -2589.92752635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07815741 eV
energy without entropy = -445.02734567 energy(sigma->0) = -445.06122016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9982311E-03 (-0.1743708E-04)
number of electron 325.9999891 magnetization
augmentation part 9.2008791 magnetization
Broyden mixing:
rms(total) = 0.11933E-01 rms(broyden)= 0.11920E-01
rms(prec ) = 0.13534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
4.9153 2.7375 2.3708 1.2714 1.2714 1.3489 0.8464 0.8464 1.0466 1.0466
1.0696 0.7975 0.7975 0.6833 0.6833 0.5945 0.5945 0.3377 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.53159169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56151160
PAW double counting = 34462.23142561 -33792.60279034
entropy T*S EENTRO = -0.04995926
eigenvalues EBANDS = -2590.04853719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07915564 eV
energy without entropy = -445.02919638 energy(sigma->0) = -445.06250255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3912679E-03 (-0.2768131E-04)
number of electron 325.9999891 magnetization
augmentation part 9.1949609 magnetization
Broyden mixing:
rms(total) = 0.49703E-02 rms(broyden)= 0.47275E-02
rms(prec ) = 0.52363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
5.6739 2.7016 2.4376 1.3947 1.3947 0.8505 0.8505 1.1653 1.1653 0.8477
0.8477 1.0283 1.0283 0.3377 0.3377 0.6819 0.6819 0.7365 0.5960 0.5960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.47847319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56871642
PAW double counting = 34470.56275588 -33800.93658928
entropy T*S EENTRO = -0.04702862
eigenvalues EBANDS = -2590.10971375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07954691 eV
energy without entropy = -445.03251829 energy(sigma->0) = -445.06387070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1222981E-03 (-0.6827218E-05)
number of electron 325.9999891 magnetization
augmentation part 9.1950936 magnetization
Broyden mixing:
rms(total) = 0.37520E-02 rms(broyden)= 0.37445E-02
rms(prec ) = 0.41703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
5.9021 2.6095 2.4099 1.4962 1.4962 1.3472 1.3472 0.8472 0.8472 0.9193
0.9193 0.9053 0.9053 0.7855 0.7855 0.3377 0.3377 0.6643 0.6643 0.5895
0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.45483502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56942505
PAW double counting = 34470.55021092 -33800.92404726
entropy T*S EENTRO = -0.04717859
eigenvalues EBANDS = -2590.13402993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07966921 eV
energy without entropy = -445.03249062 energy(sigma->0) = -445.06394301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3529348E-04 (-0.1263229E-05)
number of electron 325.9999891 magnetization
augmentation part 9.1953936 magnetization
Broyden mixing:
rms(total) = 0.21475E-02 rms(broyden)= 0.21458E-02
rms(prec ) = 0.23872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
6.5384 2.8195 2.5428 1.4715 1.4715 1.3546 1.3546 0.8480 0.8480 1.0999
0.9512 0.9512 0.9224 0.9224 0.8531 0.8531 0.3377 0.3377 0.6573 0.6573
0.5842 0.5842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.42860576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56954069
PAW double counting = 34470.56886998 -33800.94238923
entropy T*S EENTRO = -0.04745483
eigenvalues EBANDS = -2590.16045098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07970450 eV
energy without entropy = -445.03224968 energy(sigma->0) = -445.06388623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5947273E-04 (-0.7806348E-06)
number of electron 325.9999891 magnetization
augmentation part 9.1953232 magnetization
Broyden mixing:
rms(total) = 0.18203E-02 rms(broyden)= 0.18200E-02
rms(prec ) = 0.20370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
7.1294 2.6866 2.6866 2.0194 1.5795 1.5795 1.1420 1.1420 0.9829 0.9829
0.8450 0.8450 0.9377 0.9377 0.8128 0.8128 0.3377 0.3377 0.6786 0.6786
0.7201 0.5962 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.39232571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56999274
PAW double counting = 34472.37104826 -33802.74489366
entropy T*S EENTRO = -0.04750095
eigenvalues EBANDS = -2590.19687029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07976397 eV
energy without entropy = -445.03226303 energy(sigma->0) = -445.06393033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3366454E-04 (-0.4482218E-06)
number of electron 325.9999891 magnetization
augmentation part 9.1954360 magnetization
Broyden mixing:
rms(total) = 0.10091E-02 rms(broyden)= 0.10063E-02
rms(prec ) = 0.11289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
7.3946 2.8287 2.6327 2.3511 1.4235 1.4235 1.2748 1.2748 1.0785 1.0785
0.8447 0.8447 0.8759 0.8759 0.7749 0.7749 0.8283 0.8283 0.3377 0.3377
0.6569 0.6569 0.5870 0.5870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.33471163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56908791
PAW double counting = 34472.01944265 -33802.39298468
entropy T*S EENTRO = -0.04764262
eigenvalues EBANDS = -2590.25377489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07979764 eV
energy without entropy = -445.03215501 energy(sigma->0) = -445.06391676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1756563E-04 (-0.2710998E-06)
number of electron 325.9999891 magnetization
augmentation part 9.1956250 magnetization
Broyden mixing:
rms(total) = 0.47402E-03 rms(broyden)= 0.47071E-03
rms(prec ) = 0.53835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
7.5248 3.0055 2.4633 2.4633 1.4083 1.4083 1.2286 1.2286 1.2470 1.2470
0.8462 0.8462 0.8824 0.8824 0.9020 0.9020 0.8085 0.8085 0.3377 0.3377
0.7259 0.6674 0.6674 0.5904 0.5904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.28511979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56759539
PAW double counting = 34470.91020090 -33801.28333939
entropy T*S EENTRO = -0.04772714
eigenvalues EBANDS = -2590.30221080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07981520 eV
energy without entropy = -445.03208806 energy(sigma->0) = -445.06390616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9787753E-05 (-0.1973146E-06)
number of electron 325.9999891 magnetization
augmentation part 9.1956250 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23573.47891142
-Hartree energ DENC = -38270.25212170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56656751
PAW double counting = 34470.22903453 -33800.60191096
entropy T*S EENTRO = -0.04781820
eigenvalues EBANDS = -2590.33436180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07982499 eV
energy without entropy = -445.03200679 energy(sigma->0) = -445.06388559
--------------------------------------------------------------------------------------------------------
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 -89.7400 2 -89.7646 3 -89.7396 4 -89.7466 5 -89.8948
6 -89.8785 7 -89.6070 8 -90.0913 9 -89.6236 10 -90.0837
11 -90.7704 12 -89.7167 13 -89.7505 14 -89.7362 15 -89.8191
16 -89.8719 17 -89.9195 18 -89.7221 19 -90.0764 20 -89.7520
21 -90.0891 22 -89.7402 23 -89.7879 24 -89.7419 25 -89.7344
26 -89.9532 27 -89.8884 28 -89.5963 29 -90.0949 30 -89.6185
31 -90.0870 32 -89.7233 33 -89.7581 34 -89.7237 35 -89.7929
36 -89.8537 37 -90.0433 38 -89.7582 39 -90.0767 40 -89.7746
41 -90.0873 42 -90.6531 43 -76.3329 44 -76.6754 45 -76.8770
46 -76.8771 47 -76.6048 48 -76.3949 49 -76.8773 50 -76.8803
51 -76.4310 52 -76.6483 53 -76.8708 54 -76.8769 55 -76.6726
56 -76.6506 57 -76.8780 58 -76.8711 59 -39.9078 60 -40.1835
61 -40.2129 62 -39.7950 63 -40.3640 64 -40.2098 65 -40.1871
66 -40.2578 67 -39.8142 68 -40.1935 69 -40.2099 70 -39.8712
71 -40.2123 72 -40.1801 73 -37.9442 74 -69.1071 75 -80.8087
76 -80.3826 77 -80.6371 78 -80.5905 79 -78.0225 80 -79.5771
E-fermi : -0.7686 XC(G=0): -5.5309 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1221 2.00000
2 -24.8570 2.00000
3 -24.6237 2.00000
4 -24.2820 2.00000
5 -22.8424 2.00000
6 -22.3114 2.00000
7 -21.6152 2.00000
8 -21.5717 2.00000
9 -21.4772 2.00000
10 -21.0856 2.00000
11 -21.0840 2.00000
12 -21.0827 2.00000
13 -21.0775 2.00000
14 -20.8984 2.00000
15 -20.8752 2.00000
16 -20.7642 2.00000
17 -20.6720 2.00000
18 -20.6696 2.00000
19 -20.6459 2.00000
20 -20.5856 2.00000
21 -20.3319 2.00000
22 -20.2700 2.00000
23 -15.6522 2.00000
24 -12.2593 2.00000
25 -11.5837 2.00000
26 -11.2657 2.00000
27 -11.1865 2.00000
28 -10.9016 2.00000
29 -10.8142 2.00000
30 -10.6322 2.00000
31 -10.5301 2.00000
32 -10.4080 2.00000
33 -10.3172 2.00000
34 -10.2452 2.00000
35 -10.1967 2.00000
36 -10.1441 2.00000
37 -10.0890 2.00000
38 -9.9930 2.00000
39 -9.9454 2.00000
40 -9.9381 2.00000
41 -9.6370 2.00000
42 -9.5957 2.00000
43 -9.5336 2.00000
44 -9.5165 2.00000
45 -9.4154 2.00000
46 -9.3460 2.00000
47 -9.2358 2.00000
48 -9.0614 2.00000
49 -8.9796 2.00000
50 -8.7779 2.00000
51 -8.7534 2.00000
52 -8.6203 2.00000
53 -8.5724 2.00000
54 -8.4140 2.00000
55 -8.2647 2.00000
56 -8.0171 2.00000
57 -7.9721 2.00000
58 -7.8605 2.00000
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60 -7.6914 2.00000
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62 -7.5367 2.00000
63 -7.4949 2.00000
64 -7.3793 2.00000
65 -7.0857 2.00000
66 -7.0057 2.00000
67 -6.9393 2.00000
68 -6.8951 2.00000
69 -6.8807 2.00000
70 -6.8549 2.00000
71 -6.8112 2.00000
72 -6.7653 2.00000
73 -6.7408 2.00000
74 -6.6250 2.00000
75 -6.5479 2.00000
76 -6.4392 2.00000
77 -6.3177 2.00000
78 -6.2203 2.00000
79 -6.1937 2.00000
80 -6.1337 2.00000
81 -5.8985 2.00000
82 -5.7457 2.00000
83 -5.7282 2.00000
84 -5.6814 2.00000
85 -5.6365 2.00000
86 -5.6104 2.00000
87 -5.5672 2.00000
88 -5.5320 2.00000
89 -5.4978 2.00000
90 -5.4499 2.00000
91 -5.4060 2.00000
92 -5.2283 2.00000
93 -5.1743 2.00000
94 -5.0974 2.00000
95 -5.0470 2.00000
96 -4.9734 2.00000
97 -4.9055 2.00000
98 -4.8988 2.00000
99 -4.8873 2.00000
100 -4.8328 2.00000
101 -4.7190 2.00000
102 -4.7107 2.00000
103 -4.6655 2.00000
104 -4.6180 2.00000
105 -4.6148 2.00000
106 -4.5585 2.00000
107 -4.5369 2.00000
108 -4.5222 2.00000
109 -4.4928 2.00000
110 -4.3891 2.00000
111 -4.3737 2.00000
112 -4.3487 2.00000
113 -4.3383 2.00000
114 -4.3026 2.00000
115 -4.2578 2.00000
116 -4.2250 2.00000
117 -4.1437 2.00000
118 -4.0573 2.00000
119 -4.0363 2.00000
120 -4.0028 2.00000
121 -3.9920 2.00000
122 -3.9546 2.00000
123 -3.8975 2.00000
124 -3.7849 2.00000
125 -3.7005 2.00000
126 -3.6280 2.00000
127 -3.6064 2.00000
128 -3.5916 2.00000
129 -3.5089 2.00000
130 -3.4898 2.00000
131 -3.4378 2.00000
132 -3.3908 2.00000
133 -3.3749 2.00000
134 -3.3414 2.00000
135 -3.3040 2.00000
136 -3.0887 2.00000
137 -3.0533 2.00000
138 -2.5426 2.00000
139 -2.5280 2.00000
140 -2.4873 2.00000
141 -2.3576 2.00000
142 -2.2995 2.00000
143 -2.2417 2.00000
144 -2.2329 2.00000
145 -2.2217 2.00000
146 -2.2173 2.00000
147 -2.1963 2.00000
148 -2.1516 2.00000
149 -2.1424 2.00000
150 -2.1273 2.00000
151 -2.1079 2.00000
152 -2.0692 2.00000
153 -1.9727 2.00000
154 -1.9228 2.00000
155 -1.8641 2.00000
156 -1.8488 2.00000
157 -1.7177 2.00000
158 -1.6545 2.00000
159 -1.5260 2.00000
160 -1.3438 2.00037
161 -1.0386 2.06686
162 -0.8537 1.65328
163 -0.7287 0.66951
164 -0.5357 -0.06970
165 0.4085 -0.00000
166 0.7370 -0.00000
167 0.7419 -0.00000
168 0.7979 -0.00000
169 0.8042 -0.00000
170 0.8078 -0.00000
171 0.9859 -0.00000
172 1.0085 -0.00000
173 1.0636 -0.00000
174 1.0886 -0.00000
175 1.1468 -0.00000
176 1.2951 -0.00000
177 1.3213 -0.00000
178 1.4698 -0.00000
179 1.6606 -0.00000
180 1.6958 -0.00000
181 1.8056 -0.00000
182 1.8175 -0.00000
183 2.1677 -0.00000
184 2.1780 -0.00000
185 2.2392 -0.00000
186 2.3249 -0.00000
187 2.3499 -0.00000
188 2.3782 -0.00000
189 2.4888 -0.00000
190 2.5268 -0.00000
191 2.5659 -0.00000
192 2.5802 -0.00000
193 2.6212 -0.00000
194 2.6552 -0.00000
195 2.6924 -0.00000
196 2.9018 -0.00000
197 2.9115 -0.00000
198 2.9683 -0.00000
199 3.0902 -0.00000
200 3.2014 -0.00000
201 3.2631 -0.00000
202 3.2834 -0.00000
203 3.3021 -0.00000
204 3.3210 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1202 2.00000
2 -24.8576 2.00000
3 -24.6235 2.00000
4 -24.2811 2.00000
5 -22.8417 2.00000
6 -22.3105 2.00000
7 -21.4589 2.00000
8 -21.4559 2.00000
9 -21.4254 2.00000
10 -21.4228 2.00000
11 -21.3235 2.00000
12 -21.2814 2.00000
13 -20.7666 2.00000
14 -20.7638 2.00000
15 -20.7569 2.00000
16 -20.7275 2.00000
17 -20.7240 2.00000
18 -20.6962 2.00000
19 -20.6551 2.00000
20 -20.5020 2.00000
21 -20.4632 2.00000
22 -20.2774 2.00000
23 -15.6510 2.00000
24 -11.7324 2.00000
25 -11.7244 2.00000
26 -11.1110 2.00000
27 -11.1025 2.00000
28 -10.8874 2.00000
29 -10.8521 2.00000
30 -10.7267 2.00000
31 -10.7193 2.00000
32 -10.6632 2.00000
33 -10.5921 2.00000
34 -10.4522 2.00000
35 -10.4303 2.00000
36 -10.2636 2.00000
37 -10.2079 2.00000
38 -10.1889 2.00000
39 -10.1792 2.00000
40 -9.6915 2.00000
41 -9.6558 2.00000
42 -9.5996 2.00000
43 -9.4889 2.00000
44 -9.4725 2.00000
45 -9.3737 2.00000
46 -9.3020 2.00000
47 -9.2927 2.00000
48 -9.2897 2.00000
49 -9.2450 2.00000
50 -8.6498 2.00000
51 -8.5754 2.00000
52 -8.5659 2.00000
53 -8.3581 2.00000
54 -8.3508 2.00000
55 -8.2813 2.00000
56 -8.1808 2.00000
57 -7.9958 2.00000
58 -7.8171 2.00000
59 -7.6785 2.00000
60 -7.4449 2.00000
61 -7.4357 2.00000
62 -7.3732 2.00000
63 -7.3249 2.00000
64 -7.2670 2.00000
65 -7.1616 2.00000
66 -7.1511 2.00000
67 -6.8731 2.00000
68 -6.8244 2.00000
69 -6.7739 2.00000
70 -6.7230 2.00000
71 -6.5557 2.00000
72 -6.5393 2.00000
73 -6.3672 2.00000
74 -6.2707 2.00000
75 -6.2603 2.00000
76 -6.0028 2.00000
77 -5.9353 2.00000
78 -5.8765 2.00000
79 -5.8303 2.00000
80 -5.8117 2.00000
81 -5.7739 2.00000
82 -5.7112 2.00000
83 -5.6853 2.00000
84 -5.5746 2.00000
85 -5.5491 2.00000
86 -5.5205 2.00000
87 -5.3955 2.00000
88 -5.3678 2.00000
89 -5.3625 2.00000
90 -5.3063 2.00000
91 -5.2733 2.00000
92 -5.2593 2.00000
93 -5.2549 2.00000
94 -5.1616 2.00000
95 -5.1198 2.00000
96 -5.0745 2.00000
97 -5.0161 2.00000
98 -4.9584 2.00000
99 -4.9058 2.00000
100 -4.8955 2.00000
101 -4.8499 2.00000
102 -4.8239 2.00000
103 -4.8083 2.00000
104 -4.8038 2.00000
105 -4.7717 2.00000
106 -4.6676 2.00000
107 -4.5961 2.00000
108 -4.5240 2.00000
109 -4.4886 2.00000
110 -4.4540 2.00000
111 -4.4212 2.00000
112 -4.3981 2.00000
113 -4.3653 2.00000
114 -4.2857 2.00000
115 -4.2719 2.00000
116 -4.2483 2.00000
117 -4.2022 2.00000
118 -4.1693 2.00000
119 -4.1177 2.00000
120 -4.0767 2.00000
121 -4.0043 2.00000
122 -3.9435 2.00000
123 -3.9043 2.00000
124 -3.8472 2.00000
125 -3.8138 2.00000
126 -3.7778 2.00000
127 -3.7531 2.00000
128 -3.7082 2.00000
129 -3.6892 2.00000
130 -3.5652 2.00000
131 -3.5482 2.00000
132 -3.4745 2.00000
133 -3.3224 2.00000
134 -3.2581 2.00000
135 -3.2489 2.00000
136 -3.2228 2.00000
137 -3.1627 2.00000
138 -3.1346 2.00000
139 -2.9991 2.00000
140 -2.9735 2.00000
141 -2.9637 2.00000
142 -2.9159 2.00000
143 -2.8085 2.00000
144 -2.7959 2.00000
145 -2.5521 2.00000
146 -2.5004 2.00000
147 -2.3177 2.00000
148 -2.2361 2.00000
149 -2.2307 2.00000
150 -2.2275 2.00000
151 -2.1530 2.00000
152 -2.1177 2.00000
153 -2.1037 2.00000
154 -2.0515 2.00000
155 -2.0229 2.00000
156 -1.9366 2.00000
157 -1.9284 2.00000
158 -1.8058 2.00000
159 -1.7828 2.00000
160 -1.7429 2.00000
161 -1.7220 2.00000
162 -1.5990 2.00000
163 -1.5894 2.00000
164 -0.7323 0.69852
165 0.4764 -0.00000
166 0.4963 -0.00000
167 0.9489 -0.00000
168 0.9612 -0.00000
169 1.6163 -0.00000
170 1.6652 -0.00000
171 1.7191 -0.00000
172 1.7219 -0.00000
173 1.7319 -0.00000
174 1.7667 -0.00000
175 1.8885 -0.00000
176 1.8925 -0.00000
177 2.0823 -0.00000
178 2.1020 -0.00000
179 2.2907 -0.00000
180 2.3140 -0.00000
181 2.3477 -0.00000
182 2.3598 -0.00000
183 2.4697 -0.00000
184 2.4706 -0.00000
185 2.4803 -0.00000
186 2.5020 -0.00000
187 2.5076 -0.00000
188 2.5152 -0.00000
189 2.6955 -0.00000
190 2.7075 -0.00000
191 2.7330 -0.00000
192 2.7664 -0.00000
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194 2.9415 -0.00000
195 3.4260 -0.00000
196 3.4348 -0.00000
197 3.5109 -0.00000
198 3.5292 -0.00000
199 3.5891 -0.00000
200 3.6095 -0.00000
201 3.6250 -0.00000
202 3.6359 -0.00000
203 3.7106 -0.00000
204 3.7831 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1216 2.00000
2 -24.8565 2.00000
3 -24.6233 2.00000
4 -24.2816 2.00000
5 -22.8418 2.00000
6 -22.3109 2.00000
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8 -21.5891 2.00000
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10 -21.0848 2.00000
11 -21.0839 2.00000
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14 -20.8983 2.00000
15 -20.8752 2.00000
16 -20.7678 2.00000
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18 -20.6671 2.00000
19 -20.6228 2.00000
20 -20.6070 2.00000
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22 -20.2744 2.00000
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25 -11.9786 2.00000
26 -11.3818 2.00000
27 -11.3285 2.00000
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96 -5.2125 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29739.65703-35441.19647 29274.95254 126.91815 12.60187 48.53072
Hartree 34162.68160-29096.61020 33204.04361 53.21547 19.61457 34.91724
E(xc) -1327.86020 -1329.23836 -1327.09684 0.33188 -0.08999 -0.10018
Local -68165.12884 60270.60269-66696.50920 -177.06494 -38.55072 -89.45936
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augment -22.70556 -20.04421 -24.82949 -0.53548 0.17503 1.26516
Kinetic 4568.61781 4546.95927 4496.71618 -4.60635 5.18193 2.01718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6251423 -20.1668503 -18.6959561 -2.0088045 -1.1264418 -0.0867948
in kB -5.8085070 -15.3622433 -14.2417790 -1.5302213 -0.8580752 -0.0661165
external PRESSURE = -11.8041764 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.627E+03 0.500E+02 -.496E+02 -.648E+03 -.563E+02 0.236E+02 0.211E+02 0.633E+01 -.191E-04 0.788E-03 -.264E-03
0.261E+02 0.627E+03 -.497E+02 -.500E+02 -.648E+03 0.562E+02 0.238E+02 0.209E+02 -.649E+01 -.508E-04 -.249E-03 -.395E-03
-.398E+02 -.450E+03 0.634E+01 0.622E+02 0.471E+03 -.135E+02 -.225E+02 -.215E+02 0.715E+01 0.251E-03 -.120E-02 -.845E-03
-.758E+01 -.202E+03 -.188E+02 0.499E+01 0.197E+03 0.507E+00 0.277E+01 0.512E+01 0.184E+02 -.649E-04 -.145E-02 0.294E-03
0.262E+02 0.628E+03 0.509E+02 -.500E+02 -.649E+03 -.573E+02 0.238E+02 0.209E+02 0.642E+01 -.675E-04 -.169E-03 0.602E-03
0.261E+02 0.624E+03 -.506E+02 -.498E+02 -.644E+03 0.565E+02 0.237E+02 0.206E+02 -.595E+01 -.987E-04 0.784E-03 0.769E-04
0.411E+02 -.861E+02 0.318E+02 -.463E+02 0.871E+02 -.364E+02 0.516E+01 -.995E+00 0.454E+01 -.390E-04 -.224E-03 -.179E-03
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.803E+00 -.467E+01 0.749E-04 0.175E-03 0.381E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.857E+00 0.470E+01 0.533E-04 -.162E-04 -.461E-04
0.410E+02 -.845E+02 -.285E+02 -.461E+02 0.855E+02 0.329E+02 0.509E+01 -.104E+01 -.441E+01 0.384E-03 -.238E-03 -.410E-03
0.283E+02 -.109E+03 0.246E+02 -.313E+02 0.115E+03 -.314E+02 0.270E+01 -.534E+01 0.620E+01 0.492E-04 -.380E-03 0.163E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.530E+01 0.861E+00 -.470E+01 0.168E-04 -.103E-04 0.606E-04
-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.348E+02 -.528E+01 0.883E+00 0.464E+01 -.518E-04 0.181E-03 0.347E-04
-.331E+02 -.117E+03 0.248E+02 0.384E+02 0.124E+03 -.253E+02 -.530E+01 -.615E+01 0.367E+00 0.626E-04 -.186E-03 0.773E-04
0.363E+02 -.819E+02 0.309E+02 -.414E+02 0.827E+02 -.353E+02 0.508E+01 -.853E+00 0.448E+01 -.248E-03 -.179E-03 -.312E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.825E+00 -.469E+01 0.910E-05 0.172E-03 -.139E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.868E+00 0.470E+01 0.427E-04 -.176E-04 -.437E-04
0.350E+02 -.841E+02 -.339E+02 -.401E+02 0.851E+02 0.385E+02 0.506E+01 -.955E+00 -.455E+01 0.309E-03 -.255E-03 -.415E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.845E+00 -.470E+01 0.506E-04 -.137E-04 0.884E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.837E+00 0.466E+01 -.793E-04 0.182E-03 0.591E-04
0.346E+01 -.571E+02 0.188E+01 -.321E+01 0.505E+02 -.255E+01 -.294E+00 0.693E+01 0.887E+00 -.301E-04 0.216E-03 0.428E-04
0.518E+02 -.539E+03 -.894E+02 -.578E+02 0.552E+03 0.935E+02 0.592E+01 -.123E+02 -.416E+01 -.206E-03 -.114E-02 0.207E-03
-.205E+03 -.797E+03 -.783E+02 0.248E+03 0.813E+03 0.699E+02 -.440E+02 -.163E+02 0.849E+01 -.336E-03 -.213E-02 0.326E-04
0.859E+02 -.797E+03 0.348E+03 -.956E+02 0.809E+03 -.392E+03 0.970E+01 -.126E+02 0.445E+02 0.529E-03 -.159E-02 0.603E-03
0.479E+02 -.798E+03 -.328E+03 -.615E+02 0.815E+03 0.370E+03 0.138E+02 -.171E+02 -.427E+02 -.225E-03 -.202E-02 -.481E-03
0.178E+03 -.750E+03 -.912E+01 -.208E+03 0.760E+03 0.205E+02 0.308E+02 -.912E+01 -.118E+02 0.431E-03 -.188E-02 0.187E-03
0.267E+02 -.844E+03 -.459E+02 -.287E+02 0.891E+03 0.519E+02 0.189E+01 -.471E+02 -.598E+01 0.563E-04 -.595E-03 -.277E-04
-.211E+03 -.800E+03 0.259E+03 0.228E+03 0.809E+03 -.267E+03 -.177E+02 -.101E+02 0.768E+01 -.730E-03 -.146E-02 -.345E-04
-----------------------------------------------------------------------------------------------
-.874E+02 0.525E+02 0.390E+02 -.171E-12 0.114E-12 0.000E+00 0.875E+02 -.525E+02 -.389E+02 0.683E-03 -.794E-02 -.517E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50673 7.79201 0.68015 0.000381 0.002634 -0.008476
6.51129 9.75677 4.81796 -0.004501 0.000548 -0.017968
0.75878 7.78555 2.08684 0.000760 -0.002596 0.009293
0.75885 9.71206 3.44072 0.000173 0.000335 0.013523
6.58125 13.73359 4.74417 -0.100010 -0.161721 -0.039480
0.78852 13.61583 3.31725 0.071184 0.038521 0.073317
6.49330 11.62466 0.71865 0.055407 -0.032844 -0.025928
6.47878 5.81869 4.79172 0.002180 0.003203 -0.006487
0.76106 11.61419 2.08263 0.011674 0.010357 0.027909
0.72983 5.79968 3.40092 0.003705 0.005883 0.004251
2.58392 16.75013 5.63628 0.164412 -0.543326 0.099694
6.51073 7.80065 6.12206 -0.002652 -0.002061 -0.002217
6.50861 9.73547 10.17889 0.005225 -0.017521 -0.012434
0.76089 7.82701 7.52462 0.003112 -0.014069 0.001515
0.76733 9.81187 8.80797 -0.003216 -0.004415 0.042367
6.51597 13.60496 10.29136 0.109254 -0.015819 0.016688
0.77443 13.73772 8.92553 0.006157 -0.404469 0.037892
6.52049 11.75720 6.07786 0.004125 0.007650 -0.014986
6.47911 5.79956 10.21510 -0.000057 0.007866 -0.003968
0.76801 11.78574 7.48398 0.009401 0.235782 0.145715
0.73262 5.82758 8.83139 0.001747 0.000030 0.006657
2.67532 7.79200 0.68138 0.001636 -0.000242 -0.010240
2.67982 9.74552 4.80708 0.004125 0.065316 -0.002139
4.59153 7.79698 2.08636 0.001076 -0.008741 0.014470
4.60005 9.72307 3.44498 -0.003609 -0.042858 0.024498
2.70056 13.69772 4.70307 0.148389 0.274799 0.113030
4.65216 13.68083 3.36644 -0.058142 0.021526 0.039685
2.70513 11.62227 0.73826 -0.032451 -0.019061 -0.027089
2.64561 5.81121 4.78978 -0.000383 0.013871 -0.003729
4.61002 11.65911 2.14336 0.013289 -0.048674 -0.072158
4.56271 5.80898 3.40262 -0.000046 0.011875 -0.002109
2.67262 7.79362 6.12077 0.005939 0.011778 -0.011069
2.68673 9.73767 10.18503 -0.007106 0.003084 -0.007632
4.59132 7.81082 7.51463 0.000182 0.001600 0.018799
4.59710 9.78866 8.80076 0.004183 -0.007619 0.011286
2.69632 13.60003 10.31220 -0.129402 -0.049506 0.026980
4.59721 13.67755 8.92354 -0.046272 0.006598 -0.111066
2.69009 11.73764 6.09003 -0.027132 0.205706 -0.059531
2.64827 5.79953 10.21643 -0.000112 0.006967 -0.003320
4.60679 11.77108 7.49230 -0.001642 -0.037084 0.042685
4.56315 5.81830 8.82983 0.001077 0.002520 -0.002045
4.61092 16.71724 8.07512 -0.217005 0.095951 -0.092080
2.72257 15.08080 5.60877 0.077527 0.200736 -0.128867
0.86106 14.93146 2.27601 0.031416 0.004517 0.006896
2.56293 4.50828 5.85860 0.004492 0.000142 0.007119
0.64477 4.48954 2.34063 0.004364 -0.005121 -0.005916
2.78421 14.92132 0.50278 0.069215 0.019128 0.011860
0.91486 15.26164 8.40688 0.471825 -0.163661 0.514864
2.56210 4.49411 0.44495 0.003747 -0.003299 0.002924
0.64770 4.54433 7.73914 0.003716 -0.003720 -0.005827
6.61322 15.00754 5.78979 -0.063359 -0.128738 0.058234
4.70850 14.97037 2.29202 0.071846 -0.021552 0.014573
6.39274 4.51802 5.86295 0.004386 -0.008250 0.006295
4.47954 4.50065 2.33995 0.004121 -0.003388 -0.004971
6.60642 14.93781 0.47268 -0.021356 0.005841 0.009625
4.55610 15.07749 8.05380 0.187701 0.214980 0.148532
6.39430 4.49423 0.44357 0.004786 -0.001969 0.002350
4.47777 4.53050 7.74310 0.004658 -0.008918 -0.004805
0.09929 15.03998 1.62565 -0.058986 0.000111 -0.044023
7.15286 4.43626 6.51565 -0.000271 -0.000621 -0.001071
1.40359 4.40100 1.68889 -0.001124 -0.001103 -0.000267
2.01651 15.03813 1.15002 -0.006803 0.008397 0.004861
0.59786 15.83292 7.70121 -0.296816 0.332687 -0.585492
7.15285 4.40493 1.09573 -0.001229 -0.002843 -0.001460
1.41034 4.45098 7.09085 -0.001904 -0.001737 -0.000209
7.26829 15.73074 5.72217 0.037851 0.224972 -0.107458
3.94387 15.05938 1.63654 -0.050470 -0.001782 0.031588
3.32187 4.42389 6.51187 0.002098 0.002060 -0.001707
5.23793 4.41045 1.68780 -0.001040 0.000734 0.000755
5.85079 15.04211 1.13394 -0.052330 0.052667 0.038399
3.32110 4.40714 1.09672 -0.002105 -0.001510 -0.000118
5.23909 4.44373 7.09226 -0.000473 -0.003764 0.000225
3.37405 18.99700 7.04758 -0.041780 0.271967 0.209528
3.44896 17.36857 6.99109 -0.032083 0.235259 -0.013021
6.11436 17.20397 7.80056 -0.491771 -0.156508 0.099219
2.22847 17.15842 4.12612 -0.064102 0.243628 0.180693
4.17629 17.24173 9.52503 0.235920 -0.181450 -0.140292
0.99583 16.88329 6.25214 0.723177 0.020267 -0.415956
3.33291 19.96497 7.16851 -0.014299 0.036313 -0.053530
4.41026 17.55816 5.26881 -0.735600 -0.796248 -0.067654
-----------------------------------------------------------------------------------
total drift: 0.044730 -0.008852 0.089397
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0798249920 eV
energy without entropy= -445.0320067879 energy(sigma->0) = -445.06388559
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.718
5 0.704 0.923 0.167 1.795
6 0.710 0.927 0.153 1.790
7 0.726 0.940 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.600 0.873 0.430 1.904
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.702
16 0.713 0.925 0.152 1.791
17 0.704 0.915 0.183 1.802
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.704 0.909 0.165 1.778
27 0.711 0.918 0.152 1.781
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.727 0.937 0.059 1.723
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.061 1.713
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.924 0.153 1.790
37 0.706 0.916 0.167 1.788
38 0.725 0.917 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.623 0.940 0.474 2.037
43 1.237 2.955 0.005 4.197
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 2.937 0.009 4.194
48 1.236 2.980 0.009 4.224
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.947 0.010 4.201
52 1.247 2.936 0.009 4.192
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 1.238 2.966 0.005 4.209
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 0.144
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 0.143
63 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.007 0.000 0.141
74 1.021 2.038 0.007 3.067
75 1.475 3.744 0.006 5.224
76 1.475 3.747 0.006 5.228
77 1.475 3.743 0.006 5.224
78 1.471 3.741 0.004 5.216
79 1.471 3.745 0.007 5.223
80 1.492 3.625 0.002 5.119
--------------------------------------------------
tot 61.81 110.27 4.97 177.05
total amount of memory used by VASP MPI-rank0 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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): 836.953
User time (sec): 835.073
System time (sec): 1.880
Elapsed time (sec): 837.019
Maximum memory used (kb): 1577044.
Average memory used (kb): N/A
Minor page faults: 175675
Major page faults: 0
Voluntary context switches: 8750