iterations/neb0_image09_iter18_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 12:05:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.347 0.658 0.519- 76 1.62 43 1.72 74 1.73 80 1.73 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.436- 43 1.63 6 2.36 38 2.38 27 2.38
27 0.607 0.543 0.314- 52 1.67 26 2.38 5 2.38 30 2.39
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.463 0.560- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.594 0.662 0.743- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.326 0.591 0.528- 26 1.63 11 1.72
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.781- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.541- 66 0.99 5 1.64
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.043- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.108 0.627 0.706- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.954 0.622 0.536- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.647- 79 1.00
74 0.450 0.688 0.641- 42 1.69 11 1.73
75 0.791 0.681 0.721- 42 1.60
76 0.266 0.682 0.393- 11 1.62
77 0.540 0.680 0.879- 42 1.60
78 0.139 0.663 0.588- 11 1.77
79 0.436 0.791 0.662- 73 1.00
80 0.554 0.658 0.454- 11 1.73
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)
0.849569970 0.308073150 0.062354580
0.850258500 0.385384280 0.444269390
0.099516090 0.307726330 0.192342360
0.099725380 0.383674390 0.317577350
0.860726360 0.543214390 0.439612520
0.102901400 0.537738780 0.304606740
0.846835090 0.459272390 0.066751470
0.845966180 0.230119860 0.442248470
0.099293710 0.458711050 0.191960150
0.095673130 0.229317230 0.313595550
0.347223000 0.657991410 0.518549760
0.850289130 0.308359910 0.565118350
0.849325360 0.384846970 0.938983400
0.099863360 0.309759760 0.694816960
0.100765050 0.388425310 0.813212350
0.852536910 0.537670340 0.950838330
0.104275920 0.542796060 0.820908530
0.851403580 0.464513850 0.559980450
0.845973930 0.229369440 0.942499950
0.101403390 0.466545430 0.690045490
0.096139290 0.230605200 0.814924580
0.349671550 0.308103330 0.062510950
0.350337200 0.384669640 0.443319570
0.599698290 0.308342880 0.192345910
0.600808730 0.384366270 0.317897840
0.349231980 0.540247120 0.435522090
0.606825300 0.542909400 0.313545660
0.354540020 0.459025060 0.069228270
0.345486960 0.229719520 0.442142030
0.602301070 0.461865490 0.200710330
0.595804130 0.229884600 0.313887440
0.349069520 0.307878840 0.564869570
0.351605290 0.384995740 0.939651430
0.599540120 0.308813980 0.693498020
0.600383560 0.387001830 0.811915000
0.354505540 0.537206160 0.953640680
0.601231610 0.541630690 0.818708310
0.351727120 0.463153660 0.560486370
0.346212910 0.229388090 0.942667000
0.601621780 0.465102570 0.690512840
0.595989920 0.230103090 0.814606970
0.593578610 0.662495770 0.742667220
0.326103160 0.590652200 0.527555530
0.113239600 0.589556260 0.208393730
0.334836460 0.178091050 0.540228180
0.084556940 0.177554650 0.215928670
0.363590910 0.589615930 0.046673620
0.109343800 0.604016040 0.781206450
0.334881020 0.177895640 0.041051210
0.085052750 0.180095050 0.713807570
0.874010560 0.591027030 0.540661800
0.617456070 0.591404090 0.208775800
0.834576000 0.178642180 0.540712760
0.585045040 0.178223460 0.215901450
0.861913360 0.590264600 0.043493930
0.595647960 0.596954360 0.742820670
0.834879930 0.177875910 0.040875840
0.584745650 0.179321020 0.714256350
0.013196340 0.594434370 0.148774980
0.933725840 0.175383030 0.600929500
0.183555610 0.174015460 0.155810040
0.263429640 0.594215530 0.107091980
0.107694470 0.626976030 0.705624710
0.933869330 0.174222450 0.100993270
0.184590740 0.176210570 0.654065890
0.953646810 0.621609610 0.535718340
0.515425930 0.595787270 0.150505290
0.433809950 0.174762980 0.600524470
0.684031250 0.174580160 0.155792570
0.763342330 0.594373850 0.105666270
0.433901990 0.174389260 0.101175510
0.684086280 0.175784570 0.654239720
0.441905890 0.751955450 0.646668980
0.449657040 0.688257740 0.641442190
0.790593130 0.680806980 0.721400660
0.266473350 0.682430530 0.393023530
0.540091200 0.680258380 0.878976530
0.138805640 0.663010980 0.587719580
0.436319360 0.790644580 0.662217090
0.554175360 0.658115790 0.454016460
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)
0.84956997 0.30807315 0.06235458
0.85025850 0.38538428 0.44426939
0.09951609 0.30772633 0.19234236
0.09972538 0.38367439 0.31757735
0.86072636 0.54321439 0.43961252
0.10290140 0.53773878 0.30460674
0.84683509 0.45927239 0.06675147
0.84596618 0.23011986 0.44224847
0.09929371 0.45871105 0.19196015
0.09567313 0.22931723 0.31359555
0.34722300 0.65799141 0.51854976
0.85028913 0.30835991 0.56511835
0.84932536 0.38484697 0.93898340
0.09986336 0.30975976 0.69481696
0.10076505 0.38842531 0.81321235
0.85253691 0.53767034 0.95083833
0.10427592 0.54279606 0.82090853
0.85140358 0.46451385 0.55998045
0.84597393 0.22936944 0.94249995
0.10140339 0.46654543 0.69004549
0.09613929 0.23060520 0.81492458
0.34967155 0.30810333 0.06251095
0.35033720 0.38466964 0.44331957
0.59969829 0.30834288 0.19234591
0.60080873 0.38436627 0.31789784
0.34923198 0.54024712 0.43552209
0.60682530 0.54290940 0.31354566
0.35454002 0.45902506 0.06922827
0.34548696 0.22971952 0.44214203
0.60230107 0.46186549 0.20071033
0.59580413 0.22988460 0.31388744
0.34906952 0.30787884 0.56486957
0.35160529 0.38499574 0.93965143
0.59954012 0.30881398 0.69349802
0.60038356 0.38700183 0.81191500
0.35450554 0.53720616 0.95364068
0.60123161 0.54163069 0.81870831
0.35172712 0.46315366 0.56048637
0.34621291 0.22938809 0.94266700
0.60162178 0.46510257 0.69051284
0.59598992 0.23010309 0.81460697
0.59357861 0.66249577 0.74266722
0.32610316 0.59065220 0.52755553
0.11323960 0.58955626 0.20839373
0.33483646 0.17809105 0.54022818
0.08455694 0.17755465 0.21592867
0.36359091 0.58961593 0.04667362
0.10934380 0.60401604 0.78120645
0.33488102 0.17789564 0.04105121
0.08505275 0.18009505 0.71380757
0.87401056 0.59102703 0.54066180
0.61745607 0.59140409 0.20877580
0.83457600 0.17864218 0.54071276
0.58504504 0.17822346 0.21590145
0.86191336 0.59026460 0.04349393
0.59564796 0.59695436 0.74282067
0.83487993 0.17787591 0.04087584
0.58474565 0.17932102 0.71425635
0.01319634 0.59443437 0.14877498
0.93372584 0.17538303 0.60092950
0.18355561 0.17401546 0.15581004
0.26342964 0.59421553 0.10709198
0.10769447 0.62697603 0.70562471
0.93386933 0.17422245 0.10099327
0.18459074 0.17621057 0.65406589
0.95364681 0.62160961 0.53571834
0.51542593 0.59578727 0.15050529
0.43380995 0.17476298 0.60052447
0.68403125 0.17458016 0.15579257
0.76334233 0.59437385 0.10566627
0.43390199 0.17438926 0.10117551
0.68408628 0.17578457 0.65423972
0.44190589 0.75195545 0.64666898
0.44965704 0.68825774 0.64144219
0.79059313 0.68080698 0.72140066
0.26647335 0.68243053 0.39302353
0.54009120 0.68025838 0.87897653
0.13880564 0.66301098 0.58771958
0.43631936 0.79064458 0.66221709
0.55417536 0.65811579 0.45401646
position of ions in cartesian coordinates (Angst):
6.51033964 7.80232221 0.67575280
6.51561591 9.76031935 4.81466289
0.76260175 7.79353858 2.08446416
0.76420556 9.71701434 3.44166831
6.59583217 13.75755628 4.76419518
0.78854372 13.61887989 3.30110244
6.48938198 11.63162440 0.72340304
6.48272343 5.82806160 4.79276165
0.76089763 11.61740779 2.08032206
0.73315276 5.80773403 3.39851651
2.66080457 16.66442205 5.61965857
6.51585063 7.80958475 6.12433449
6.50846517 9.74671133 10.17600724
0.76526291 7.84503763 7.52991205
0.77217265 9.83733709 8.81299367
6.53307560 13.61714656 10.30448220
0.79907680 13.74696157 8.89639918
6.52439077 11.76437067 6.06865373
6.48278282 5.80905631 10.21411701
0.77706432 11.81582287 7.47820239
0.73672499 5.84035342 8.83154955
2.67956805 7.80308656 0.67744742
2.68466900 9.74222024 4.80436944
4.59554797 7.80915345 2.08450264
4.60405738 9.73453703 3.44514155
2.67619959 13.68240661 4.71986613
4.65016296 13.74983205 3.39797584
2.71687563 11.62536047 0.75024476
2.64750112 5.81792251 4.79160814
4.61549333 11.69729777 2.17515003
4.56570663 5.82210336 3.40167980
2.67495464 7.79740108 6.12163840
2.69438650 9.75047911 10.18324686
4.59433589 7.82108462 7.51561835
4.60079926 9.80128575 8.79893395
2.71661140 13.60539065 10.33485200
4.60729795 13.71744718 8.87255482
2.69532009 11.72992222 6.07413652
2.65306415 5.80952864 10.21592737
4.61028786 11.77928071 7.48326718
4.56713036 5.82763688 8.82810753
4.54865225 16.77850037 8.04847776
2.49896113 14.95897575 5.71725644
0.86776638 14.93121975 2.25841703
2.56588528 4.51036955 5.85459325
0.64796829 4.49678458 2.34007514
2.78623350 14.93273097 0.50581416
0.83791247 15.29743103 8.46613741
2.56622674 4.50542056 0.44488264
0.65176773 4.56112326 7.73571823
6.69763032 14.96846877 5.85929250
4.73162761 14.97801826 2.26255763
6.39543935 4.52432758 5.85984477
4.48325865 4.51372299 2.33978015
6.60492827 14.94915931 0.47135503
4.56450988 15.11858551 8.05014073
6.39776839 4.50492087 0.44298211
4.48096439 4.54152002 7.74058177
0.10112487 15.05476374 1.61231314
7.15523448 4.44178569 6.51242923
1.40660499 4.40715034 1.68855391
2.01868767 15.04922136 1.16058363
0.82527349 15.87892033 7.64703844
7.15633406 4.41239261 1.09449033
1.41453730 4.46274414 7.08828211
7.30789087 15.74300930 5.80571894
3.94976044 15.08902756 1.63106496
3.32432903 4.42608218 6.50803982
5.24179987 4.42145205 1.68836459
5.84956861 15.05323100 1.14513284
3.32503434 4.41661728 1.09646531
5.24222157 4.45195518 7.09016595
3.38636903 19.04417412 7.00811987
3.44576686 17.43095317 6.95147579
6.05839421 17.24225374 7.81800652
2.04201193 17.28337209 4.25929818
4.13877287 17.22835978 9.52569719
1.06368150 16.79154868 6.36926990
3.34355889 20.02402276 7.17661878
4.24670120 16.66757212 4.92029442
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 2363
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095798E+04 (-0.1161053E+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 = 24190.04883746
-Hartree energ DENC = -38366.83006609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19298199
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00344131
eigenvalues EBANDS = -537.69728299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.79838194 eV
energy without entropy = 2095.80182326 energy(sigma->0) = 2095.79952905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237754E+04 (-0.2148973E+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 = 24190.04883746
-Hartree energ DENC = -38366.83006609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19298199
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02188620
eigenvalues EBANDS = -2775.47697106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95597861 eV
energy without entropy = -141.97786481 energy(sigma->0) = -141.96327401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3243445E+03 (-0.3209210E+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 = 24190.04883746
-Hartree energ DENC = -38366.83006609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19298199
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01419109
eigenvalues EBANDS = -3099.78539797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.30048282 eV
energy without entropy = -466.28629172 energy(sigma->0) = -466.29575245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1274052E+02 (-0.1269074E+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 = 24190.04883746
-Hartree energ DENC = -38366.83006609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19298199
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01601901
eigenvalues EBANDS = -3112.52409227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.04100503 eV
energy without entropy = -479.02498602 energy(sigma->0) = -479.03566536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4550865E+00 (-0.4548460E+00)
number of electron 325.9999908 magnetization
augmentation part 12.1961725 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42624E+01
rms(prec ) = 0.44496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38366.83006609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19298199
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01607310
eigenvalues EBANDS = -3112.97912470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.49609154 eV
energy without entropy = -479.48001845 energy(sigma->0) = -479.49073385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3221260E+02 (-0.1429692E+02)
number of electron 325.9999914 magnetization
augmentation part 9.4252472 magnetization
Broyden mixing:
rms(total) = 0.27019E+01 rms(broyden)= 0.26999E+01
rms(prec ) = 0.27619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38771.27204106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39329009
PAW double counting = 19885.22771850 -19216.22263596
entropy T*S EENTRO = 0.00777524
eigenvalues EBANDS = -2696.34830723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.28348876 eV
energy without entropy = -447.29126400 energy(sigma->0) = -447.28608050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1541014E+01 (-0.6965487E+01)
number of electron 325.9999930 magnetization
augmentation part 9.0998778 magnetization
Broyden mixing:
rms(total) = 0.13577E+01 rms(broyden)= 0.13559E+01
rms(prec ) = 0.14247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
1.1976 0.7948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38824.39430328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36224081
PAW double counting = 26835.83968886 -26166.82851881
entropy T*S EENTRO = -0.01183991
eigenvalues EBANDS = -2648.72248182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.82450249 eV
energy without entropy = -448.81266258 energy(sigma->0) = -448.82055585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.2402699E+01 (-0.7867780E+00)
number of electron 325.9999917 magnetization
augmentation part 9.0251644 magnetization
Broyden mixing:
rms(total) = 0.96036E+00 rms(broyden)= 0.95804E+00
rms(prec ) = 0.10334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
1.3363 1.2428 0.5064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38832.67707086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.93253191
PAW double counting = 30754.61051716 -30085.20839664
entropy T*S EENTRO = -0.00243984
eigenvalues EBANDS = -2641.00765724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.42180385 eV
energy without entropy = -446.41936401 energy(sigma->0) = -446.42099057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.5105261E+00 (-0.2105716E+01)
number of electron 325.9999929 magnetization
augmentation part 9.4104337 magnetization
Broyden mixing:
rms(total) = 0.53946E+00 rms(broyden)= 0.53564E+00
rms(prec ) = 0.62216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
2.2294 0.9651 0.9651 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38849.73881420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.32402732
PAW double counting = 32871.37710697 -32201.81106119
entropy T*S EENTRO = -0.00747039
eigenvalues EBANDS = -2626.00683009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.93232992 eV
energy without entropy = -446.92485953 energy(sigma->0) = -446.92983979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1024103E+01 (-0.8580358E-01)
number of electron 325.9999921 magnetization
augmentation part 9.2252349 magnetization
Broyden mixing:
rms(total) = 0.20307E+00 rms(broyden)= 0.20073E+00
rms(prec ) = 0.21844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
2.2943 1.0445 1.0445 0.9109 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38879.72417547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36767808
PAW double counting = 34929.54855824 -34260.23632003
entropy T*S EENTRO = -0.06347351
eigenvalues EBANDS = -2597.73120595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90822698 eV
energy without entropy = -445.84475348 energy(sigma->0) = -445.88706915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2975920E-01 (-0.8188157E-01)
number of electron 325.9999927 magnetization
augmentation part 9.2522726 magnetization
Broyden mixing:
rms(total) = 0.17398E+00 rms(broyden)= 0.17304E+00
rms(prec ) = 0.20436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.2448 1.5241 0.9390 0.9390 0.5536 0.3857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38883.49647346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82073498
PAW double counting = 35016.12198696 -34346.77283058
entropy T*S EENTRO = -0.06456493
eigenvalues EBANDS = -2594.47755081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93798618 eV
energy without entropy = -445.87342125 energy(sigma->0) = -445.91646454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2105856E-01 (-0.7669234E-01)
number of electron 325.9999920 magnetization
augmentation part 9.1298650 magnetization
Broyden mixing:
rms(total) = 0.28650E+00 rms(broyden)= 0.28490E+00
rms(prec ) = 0.32322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
2.2971 2.2971 0.9202 0.9202 0.9343 0.5178 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38882.04118447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90026652
PAW double counting = 34914.18921997 -34244.77495837
entropy T*S EENTRO = -0.05046066
eigenvalues EBANDS = -2596.11263940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95904474 eV
energy without entropy = -445.90858409 energy(sigma->0) = -445.94222452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.9290427E-01 (-0.1995031E+00)
number of electron 325.9999930 magnetization
augmentation part 9.3376136 magnetization
Broyden mixing:
rms(total) = 0.43492E+00 rms(broyden)= 0.43236E+00
rms(prec ) = 0.50073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
2.3436 2.3436 0.9089 0.9089 0.8385 0.6948 0.4252 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38881.06449824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72196706
PAW double counting = 34634.55742289 -33965.01965051
entropy T*S EENTRO = 0.00213070
eigenvalues EBANDS = -2597.18003257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05194901 eV
energy without entropy = -446.05407971 energy(sigma->0) = -446.05265924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1387420E+00 (-0.1922061E-01)
number of electron 325.9999925 magnetization
augmentation part 9.2548318 magnetization
Broyden mixing:
rms(total) = 0.13211E+00 rms(broyden)= 0.13127E+00
rms(prec ) = 0.15316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
2.4629 2.4629 1.0127 0.9721 0.9721 0.6179 0.6179 0.4435 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38880.47215943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82267240
PAW double counting = 34643.12734494 -33973.60397292
entropy T*S EENTRO = -0.06705209
eigenvalues EBANDS = -2597.65075162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91320705 eV
energy without entropy = -445.84615496 energy(sigma->0) = -445.89085636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5412737E-03 (-0.9715960E-02)
number of electron 325.9999923 magnetization
augmentation part 9.2100095 magnetization
Broyden mixing:
rms(total) = 0.49490E-01 rms(broyden)= 0.46888E-01
rms(prec ) = 0.53694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.5839 2.5839 1.1193 0.9298 0.9298 0.6997 0.6997 0.5151 0.4784 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38880.23916416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85684949
PAW double counting = 34625.09932301 -33955.56646072
entropy T*S EENTRO = -0.07616762
eigenvalues EBANDS = -2597.91883999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91374833 eV
energy without entropy = -445.83758071 energy(sigma->0) = -445.88835912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4000916E-02 (-0.6370404E-03)
number of electron 325.9999923 magnetization
augmentation part 9.2190273 magnetization
Broyden mixing:
rms(total) = 0.14085E-01 rms(broyden)= 0.14074E-01
rms(prec ) = 0.17368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.6786 2.3489 1.4142 0.9885 0.9885 0.9065 0.6476 0.6476 0.5603 0.4422
0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38879.98804539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87055598
PAW double counting = 34580.74768369 -33911.20020954
entropy T*S EENTRO = -0.07645950
eigenvalues EBANDS = -2598.20198615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91774924 eV
energy without entropy = -445.84128975 energy(sigma->0) = -445.89226274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2412791E-02 (-0.1808101E-03)
number of electron 325.9999923 magnetization
augmentation part 9.2081409 magnetization
Broyden mixing:
rms(total) = 0.46107E-01 rms(broyden)= 0.46003E-01
rms(prec ) = 0.53112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
2.7764 2.2032 2.2032 0.9841 0.9841 0.7484 0.7484 0.8290 0.5713 0.5713
0.4817 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38880.05990174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90928879
PAW double counting = 34582.23708522 -33912.69242121
entropy T*S EENTRO = -0.07556827
eigenvalues EBANDS = -2598.16935648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92016203 eV
energy without entropy = -445.84459376 energy(sigma->0) = -445.89497261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1492416E-02 (-0.2960255E-03)
number of electron 325.9999924 magnetization
augmentation part 9.2217893 magnetization
Broyden mixing:
rms(total) = 0.13774E-01 rms(broyden)= 0.13221E-01
rms(prec ) = 0.16479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.9969 2.3654 2.1030 1.1164 0.9006 0.9006 0.7803 0.7803 0.8198 0.5870
0.5870 0.4695 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38880.15190061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92791241
PAW double counting = 34577.15996240 -33907.61839716
entropy T*S EENTRO = -0.07688379
eigenvalues EBANDS = -2598.09305935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92165445 eV
energy without entropy = -445.84477066 energy(sigma->0) = -445.89602652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2076762E-02 (-0.7975612E-04)
number of electron 325.9999924 magnetization
augmentation part 9.2250421 magnetization
Broyden mixing:
rms(total) = 0.19655E-01 rms(broyden)= 0.19621E-01
rms(prec ) = 0.23120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
3.1215 2.3666 2.3666 1.0343 1.0343 1.0208 1.0208 0.7603 0.7603 0.7103
0.7103 0.5208 0.4757 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38879.66953721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91312928
PAW double counting = 34552.17089774 -33882.62420281
entropy T*S EENTRO = -0.07710504
eigenvalues EBANDS = -2598.56762484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92373121 eV
energy without entropy = -445.84662617 energy(sigma->0) = -445.89802953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1492991E-02 (-0.7836468E-04)
number of electron 325.9999923 magnetization
augmentation part 9.2212690 magnetization
Broyden mixing:
rms(total) = 0.30867E-02 rms(broyden)= 0.27955E-02
rms(prec ) = 0.39009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
3.8997 2.3525 2.3525 1.5373 1.0977 1.0977 0.9537 0.9537 0.7669 0.7669
0.6844 0.6844 0.5418 0.4715 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38879.37328143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91218469
PAW double counting = 34553.84814866 -33884.30402454
entropy T*S EENTRO = -0.07689443
eigenvalues EBANDS = -2598.86206883
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92522420 eV
energy without entropy = -445.84832978 energy(sigma->0) = -445.89959273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1785258E-02 (-0.3040899E-04)
number of electron 325.9999923 magnetization
augmentation part 9.2211855 magnetization
Broyden mixing:
rms(total) = 0.26091E-02 rms(broyden)= 0.25989E-02
rms(prec ) = 0.30655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
4.3630 2.8284 2.2299 2.2299 1.0381 1.0381 1.0141 1.0141 0.7634 0.7634
0.8707 0.7134 0.7134 0.5392 0.4721 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38879.12615966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91101822
PAW double counting = 34555.11791740 -33885.57343077
entropy T*S EENTRO = -0.07679563
eigenvalues EBANDS = -2599.11027069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92700946 eV
energy without entropy = -445.85021383 energy(sigma->0) = -445.90141092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.9253715E-03 (-0.1825032E-04)
number of electron 325.9999923 magnetization
augmentation part 9.2183927 magnetization
Broyden mixing:
rms(total) = 0.86544E-02 rms(broyden)= 0.86191E-02
rms(prec ) = 0.99815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
5.1518 2.8926 2.3169 2.3169 1.0990 1.0990 0.9977 0.9977 0.7756 0.7756
0.8150 0.8150 0.6959 0.6959 0.5439 0.4716 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38879.00145397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91237245
PAW double counting = 34564.86279085 -33895.31863635
entropy T*S EENTRO = -0.07651823
eigenvalues EBANDS = -2599.23720124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92793483 eV
energy without entropy = -445.85141660 energy(sigma->0) = -445.90242876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2298285E-03 (-0.9591899E-05)
number of electron 325.9999923 magnetization
augmentation part 9.2206551 magnetization
Broyden mixing:
rms(total) = 0.14562E-02 rms(broyden)= 0.13398E-02
rms(prec ) = 0.15652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
5.5763 3.2290 2.4036 1.9662 1.0825 1.0825 1.0471 1.0471 1.1178 0.7621
0.7621 0.8393 0.8393 0.7894 0.7092 0.5451 0.4716 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38878.96901073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91126044
PAW double counting = 34565.55888939 -33896.01363815
entropy T*S EENTRO = -0.07663728
eigenvalues EBANDS = -2599.26973999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92816466 eV
energy without entropy = -445.85152738 energy(sigma->0) = -445.90261890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1805833E-03 (-0.4140607E-05)
number of electron 325.9999923 magnetization
augmentation part 9.2212121 magnetization
Broyden mixing:
rms(total) = 0.34438E-02 rms(broyden)= 0.34305E-02
rms(prec ) = 0.39020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
6.2262 3.0424 2.2171 2.2171 1.1857 1.1857 1.1668 1.1668 0.9217 0.9217
0.7736 0.7736 0.3181 0.8526 0.8526 0.7057 0.7057 0.4716 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38878.96515303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91236672
PAW double counting = 34567.11343126 -33897.56904593
entropy T*S EENTRO = -0.07676396
eigenvalues EBANDS = -2599.27389197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92834524 eV
energy without entropy = -445.85158128 energy(sigma->0) = -445.90275726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.7264623E-04 (-0.1654554E-05)
number of electron 325.9999923 magnetization
augmentation part 9.2205820 magnetization
Broyden mixing:
rms(total) = 0.11490E-02 rms(broyden)= 0.11417E-02
rms(prec ) = 0.12773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
6.6348 3.1788 2.3267 1.9501 1.9501 1.1074 1.1074 0.9894 0.9894 1.0656
1.0656 0.7660 0.7660 0.3181 0.8131 0.8131 0.7340 0.7340 0.4716 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38878.92942442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91129384
PAW double counting = 34565.23591751 -33895.69136295
entropy T*S EENTRO = -0.07682401
eigenvalues EBANDS = -2599.30872953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92841789 eV
energy without entropy = -445.85159388 energy(sigma->0) = -445.90280989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.7962199E-04 (-0.7633458E-06)
number of electron 325.9999923 magnetization
augmentation part 9.2204315 magnetization
Broyden mixing:
rms(total) = 0.37720E-03 rms(broyden)= 0.36982E-03
rms(prec ) = 0.42701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
7.1905 3.0949 2.5699 2.2488 2.2488 1.2524 1.2524 1.0870 1.0870 0.9900
0.9900 0.3181 0.7694 0.7694 0.8681 0.8681 0.7433 0.7433 0.7357 0.4716
0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38878.91413613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91100832
PAW double counting = 34565.27263511 -33895.72792927
entropy T*S EENTRO = -0.07678674
eigenvalues EBANDS = -2599.32400048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92849751 eV
energy without entropy = -445.85171077 energy(sigma->0) = -445.90290193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5310380E-04 (-0.7103034E-06)
number of electron 325.9999923 magnetization
augmentation part 9.2205665 magnetization
Broyden mixing:
rms(total) = 0.47072E-03 rms(broyden)= 0.47042E-03
rms(prec ) = 0.53374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.3766 3.2695 2.6165 2.1790 2.1790 1.1226 1.1226 1.2084 1.2084 0.9775
0.9775 0.9056 0.9056 0.7682 0.7682 0.3181 0.7548 0.7548 0.7795 0.7509
0.4716 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38878.90160040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91092506
PAW double counting = 34564.89393933 -33895.34886662
entropy T*S EENTRO = -0.07676091
eigenvalues EBANDS = -2599.33689874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92855062 eV
energy without entropy = -445.85178971 energy(sigma->0) = -445.90296365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1394201E-04 (-0.1723251E-06)
number of electron 325.9999923 magnetization
augmentation part 9.2203683 magnetization
Broyden mixing:
rms(total) = 0.43967E-03 rms(broyden)= 0.43614E-03
rms(prec ) = 0.49402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
7.4965 3.4900 2.7799 2.0987 2.0987 1.2258 1.2258 1.3425 1.3425 0.3181
0.9675 0.9675 0.7695 0.7695 0.9800 0.9800 0.9341 0.9341 0.4716 0.5446
0.7352 0.7352 0.7070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38878.89900846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91120945
PAW double counting = 34565.01856257 -33895.47378885
entropy T*S EENTRO = -0.07676244
eigenvalues EBANDS = -2599.33948848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92856456 eV
energy without entropy = -445.85180211 energy(sigma->0) = -445.90297708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1667328E-04 (-0.2734331E-06)
number of electron 325.9999923 magnetization
augmentation part 9.2202554 magnetization
Broyden mixing:
rms(total) = 0.77650E-03 rms(broyden)= 0.77552E-03
rms(prec ) = 0.88663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
7.5719 3.4328 2.9681 2.3181 1.8418 1.2033 1.2033 1.1859 1.1859 1.1025
1.1025 0.9123 0.9123 0.3181 0.7674 0.7674 0.8739 0.8739 0.8345 0.8345
0.4716 0.5446 0.7241 0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38878.89598136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91148962
PAW double counting = 34565.09336619 -33895.54886110
entropy T*S EENTRO = -0.07676094
eigenvalues EBANDS = -2599.34254530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92858123 eV
energy without entropy = -445.85182029 energy(sigma->0) = -445.90299425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4782429E-05 (-0.9447428E-07)
number of electron 325.9999923 magnetization
augmentation part 9.2202554 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24190.04883746
-Hartree energ DENC = -38878.89174284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91131285
PAW double counting = 34564.82128229 -33895.27653729
entropy T*S EENTRO = -0.07676677
eigenvalues EBANDS = -2599.34684593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92858601 eV
energy without entropy = -445.85181925 energy(sigma->0) = -445.90299709
--------------------------------------------------------------------------------------------------------
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 -89.9173 2 -89.9206 3 -89.9133 4 -89.9068 5 -90.0367
6 -90.0435 7 -89.7929 8 -90.2656 9 -89.7859 10 -90.2581
11 -89.9044 12 -89.8870 13 -89.9247 14 -89.9178 15 -90.0081
16 -90.2190 17 -90.1881 18 -89.8979 19 -90.2486 20 -89.9555
21 -90.2637 22 -89.9187 23 -89.9233 24 -89.9180 25 -89.8904
26 -89.9748 27 -90.1337 28 -89.7968 29 -90.2653 30 -89.8175
31 -90.2622 32 -89.8851 33 -89.9364 34 -89.8995 35 -89.9687
36 -90.2014 37 -90.3232 38 -89.8983 39 -90.2498 40 -89.9626
41 -90.2612 42 -90.1032 43 -76.0938 44 -76.8374 45 -77.0341
46 -77.0370 47 -76.7965 48 -76.2637 49 -77.0394 50 -77.0439
51 -76.3535 52 -76.8200 53 -77.0309 54 -77.0379 55 -76.8250
56 -76.6065 57 -77.0396 58 -77.0336 59 -40.0300 60 -40.3470
61 -40.3747 62 -39.9048 63 -39.4064 64 -40.3710 65 -40.3465
66 -39.9213 67 -39.9794 68 -40.3552 69 -40.3718 70 -39.9030
71 -40.3736 72 -40.3413 73 -37.3032 74 -68.0157 75 -80.3228
76 -79.5845 77 -80.2797 78 -79.8202 79 -77.7261 80 -79.1989
E-fermi : -0.9491 XC(G=0): -5.5283 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7284 2.00000
2 -24.2287 2.00000
3 -24.1478 2.00000
4 -23.4863 2.00000
5 -22.9132 2.00000
6 -21.9014 2.00000
7 -21.7759 2.00000
8 -21.7327 2.00000
9 -21.6618 2.00000
10 -21.2474 2.00000
11 -21.2462 2.00000
12 -21.2444 2.00000
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14 -21.0784 2.00000
15 -21.0316 2.00000
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17 -20.7483 2.00000
18 -20.6399 2.00000
19 -20.5817 2.00000
20 -20.4780 2.00000
21 -20.3551 2.00000
22 -20.0469 2.00000
23 -14.9499 2.00000
24 -12.4261 2.00000
25 -11.7335 2.00000
26 -11.4228 2.00000
27 -11.3545 2.00000
28 -10.9996 2.00000
29 -10.9337 2.00000
30 -10.8006 2.00000
31 -10.6246 2.00000
32 -10.4733 2.00000
33 -10.4659 2.00000
34 -10.3583 2.00000
35 -10.3422 2.00000
36 -10.2429 2.00000
37 -10.1654 2.00000
38 -10.1193 2.00000
39 -10.1087 2.00000
40 -10.0443 2.00000
41 -9.7353 2.00000
42 -9.7088 2.00000
43 -9.6856 2.00000
44 -9.6173 2.00000
45 -9.5428 2.00000
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48 -9.2250 2.00000
49 -9.0881 2.00000
50 -8.8927 2.00000
51 -8.8796 2.00000
52 -8.7357 2.00000
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55 -8.3506 2.00000
56 -8.1446 2.00000
57 -7.9206 2.00000
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61 -7.7066 2.00000
62 -7.6381 2.00000
63 -7.5186 2.00000
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65 -7.1779 2.00000
66 -7.0717 2.00000
67 -7.0241 2.00000
68 -6.9720 2.00000
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70 -6.9088 2.00000
71 -6.8209 2.00000
72 -6.6913 2.00000
73 -6.6231 2.00000
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76 -6.3236 2.00000
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78 -6.2696 2.00000
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80 -5.9184 2.00000
81 -5.8993 2.00000
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84 -5.7609 2.00000
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86 -5.5919 2.00000
87 -5.5604 2.00000
88 -5.5200 2.00000
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91 -5.1531 2.00000
92 -5.1037 2.00000
93 -5.0847 2.00000
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95 -5.0577 2.00000
96 -5.0179 2.00000
97 -4.9466 2.00000
98 -4.8499 2.00000
99 -4.8199 2.00000
100 -4.7933 2.00000
101 -4.7722 2.00000
102 -4.7399 2.00000
103 -4.7176 2.00000
104 -4.6889 2.00000
105 -4.6619 2.00000
106 -4.6164 2.00000
107 -4.6072 2.00000
108 -4.5259 2.00000
109 -4.4932 2.00000
110 -4.4877 2.00000
111 -4.4336 2.00000
112 -4.3152 2.00000
113 -4.2938 2.00000
114 -4.2329 2.00000
115 -4.2013 2.00000
116 -4.1819 2.00000
117 -4.1527 2.00000
118 -4.1445 2.00000
119 -4.0787 2.00000
120 -4.0133 2.00000
121 -3.9730 2.00000
122 -3.8891 2.00000
123 -3.8288 2.00000
124 -3.7936 2.00000
125 -3.7244 2.00000
126 -3.7062 2.00000
127 -3.6225 2.00000
128 -3.6116 2.00000
129 -3.5569 2.00000
130 -3.5361 2.00000
131 -3.5284 2.00000
132 -3.4638 2.00000
133 -3.4600 2.00000
134 -3.3385 2.00000
135 -3.2428 2.00000
136 -3.2130 2.00000
137 -3.0174 2.00000
138 -2.6801 2.00000
139 -2.6663 2.00000
140 -2.6030 2.00000
141 -2.4916 2.00000
142 -2.4172 2.00000
143 -2.3975 2.00000
144 -2.3610 2.00000
145 -2.3561 2.00000
146 -2.3087 2.00000
147 -2.2871 2.00000
148 -2.2752 2.00000
149 -2.2443 2.00000
150 -2.1502 2.00000
151 -2.0843 2.00000
152 -2.0290 2.00000
153 -2.0156 2.00000
154 -1.9652 2.00000
155 -1.9317 2.00000
156 -1.9025 2.00000
157 -1.8384 2.00000
158 -1.7628 2.00000
159 -1.6497 2.00001
160 -1.5084 2.00056
161 -1.0990 1.95182
162 -0.9874 1.31696
163 -0.9667 1.14830
164 -0.6535 -0.05721
165 0.2429 -0.00000
166 0.5680 -0.00000
167 0.5753 -0.00000
168 0.6354 -0.00000
169 0.6393 -0.00000
170 0.6472 -0.00000
171 0.8184 -0.00000
172 0.8562 -0.00000
173 0.9043 -0.00000
174 0.9186 -0.00000
175 1.0262 -0.00000
176 1.1144 -0.00000
177 1.1704 -0.00000
178 1.3002 -0.00000
179 1.5383 -0.00000
180 1.5528 -0.00000
181 1.6487 -0.00000
182 1.6648 -0.00000
183 1.9943 -0.00000
184 2.0111 -0.00000
185 2.0701 -0.00000
186 2.1507 -0.00000
187 2.1931 -0.00000
188 2.2432 -0.00000
189 2.3291 -0.00000
190 2.3659 -0.00000
191 2.4030 -0.00000
192 2.4180 -0.00000
193 2.4651 -0.00000
194 2.4975 -0.00000
195 2.5577 -0.00000
196 2.7205 -0.00000
197 2.7398 -0.00000
198 2.7964 -0.00000
199 2.9344 -0.00000
200 3.0104 -0.00000
201 3.1047 -0.00000
202 3.1133 -0.00000
203 3.1308 -0.00000
204 3.1637 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7272 2.00000
2 -24.2282 2.00000
3 -24.1474 2.00000
4 -23.4867 2.00000
5 -22.9119 2.00000
6 -21.9005 2.00000
7 -21.6198 2.00000
8 -21.6170 2.00000
9 -21.5865 2.00000
10 -21.5841 2.00000
11 -21.4929 2.00000
12 -21.4738 2.00000
13 -20.9289 2.00000
14 -20.9264 2.00000
15 -20.8894 2.00000
16 -20.8867 2.00000
17 -20.6511 2.00000
18 -20.6475 2.00000
19 -20.6245 2.00000
20 -20.5731 2.00000
21 -20.3604 2.00000
22 -20.0468 2.00000
23 -14.9488 2.00000
24 -11.8950 2.00000
25 -11.8935 2.00000
26 -11.2562 2.00000
27 -11.2427 2.00000
28 -11.0132 2.00000
29 -11.0048 2.00000
30 -10.8891 2.00000
31 -10.8871 2.00000
32 -10.7171 2.00000
33 -10.6951 2.00000
34 -10.5803 2.00000
35 -10.5428 2.00000
36 -10.3639 2.00000
37 -10.3586 2.00000
38 -10.3249 2.00000
39 -10.3158 2.00000
40 -9.7724 2.00000
41 -9.7480 2.00000
42 -9.6489 2.00000
43 -9.6271 2.00000
44 -9.5848 2.00000
45 -9.4625 2.00000
46 -9.4565 2.00000
47 -9.4371 2.00000
48 -9.3440 2.00000
49 -9.2402 2.00000
50 -8.7359 2.00000
51 -8.6935 2.00000
52 -8.5904 2.00000
53 -8.5304 2.00000
54 -8.5122 2.00000
55 -8.4262 2.00000
56 -8.2731 2.00000
57 -8.0920 2.00000
58 -7.7258 2.00000
59 -7.6610 2.00000
60 -7.6055 2.00000
61 -7.5938 2.00000
62 -7.5026 2.00000
63 -7.4145 2.00000
64 -7.2887 2.00000
65 -7.0389 2.00000
66 -6.9311 2.00000
67 -6.8408 2.00000
68 -6.7539 2.00000
69 -6.7212 2.00000
70 -6.6436 2.00000
71 -6.4975 2.00000
72 -6.4281 2.00000
73 -6.3389 2.00000
74 -6.2244 2.00000
75 -6.1032 2.00000
76 -6.0500 2.00000
77 -6.0140 2.00000
78 -5.9869 2.00000
79 -5.8701 2.00000
80 -5.8492 2.00000
81 -5.8386 2.00000
82 -5.6955 2.00000
83 -5.6250 2.00000
84 -5.5274 2.00000
85 -5.5236 2.00000
86 -5.4458 2.00000
87 -5.4380 2.00000
88 -5.4178 2.00000
89 -5.3860 2.00000
90 -5.3256 2.00000
91 -5.2904 2.00000
92 -5.2591 2.00000
93 -5.2176 2.00000
94 -5.1662 2.00000
95 -5.1047 2.00000
96 -5.0512 2.00000
97 -5.0294 2.00000
98 -5.0104 2.00000
99 -4.9704 2.00000
100 -4.9486 2.00000
101 -4.8988 2.00000
102 -4.8339 2.00000
103 -4.7690 2.00000
104 -4.7335 2.00000
105 -4.6494 2.00000
106 -4.6308 2.00000
107 -4.5888 2.00000
108 -4.5591 2.00000
109 -4.5415 2.00000
110 -4.4832 2.00000
111 -4.4621 2.00000
112 -4.3881 2.00000
113 -4.3632 2.00000
114 -4.3365 2.00000
115 -4.2750 2.00000
116 -4.2295 2.00000
117 -4.2214 2.00000
118 -4.1463 2.00000
119 -4.1315 2.00000
120 -4.0636 2.00000
121 -4.0168 2.00000
122 -3.9861 2.00000
123 -3.9546 2.00000
124 -3.9223 2.00000
125 -3.8778 2.00000
126 -3.8378 2.00000
127 -3.8187 2.00000
128 -3.7552 2.00000
129 -3.6787 2.00000
130 -3.6363 2.00000
131 -3.4896 2.00000
132 -3.4029 2.00000
133 -3.3838 2.00000
134 -3.3663 2.00000
135 -3.3168 2.00000
136 -3.2916 2.00000
137 -3.2648 2.00000
138 -3.1631 2.00000
139 -3.1342 2.00000
140 -3.0891 2.00000
141 -3.0475 2.00000
142 -2.9979 2.00000
143 -2.9557 2.00000
144 -2.9283 2.00000
145 -2.6426 2.00000
146 -2.5626 2.00000
147 -2.4013 2.00000
148 -2.3950 2.00000
149 -2.2866 2.00000
150 -2.2662 2.00000
151 -2.2106 2.00000
152 -2.1952 2.00000
153 -2.1104 2.00000
154 -2.0978 2.00000
155 -1.9953 2.00000
156 -1.9620 2.00000
157 -1.9348 2.00000
158 -1.9230 2.00000
159 -1.8809 2.00000
160 -1.8514 2.00000
161 -1.8159 2.00000
162 -1.7250 2.00000
163 -1.6690 2.00000
164 -0.9707 1.18103
165 0.3231 -0.00000
166 0.3415 -0.00000
167 0.7778 -0.00000
168 0.7899 -0.00000
169 1.4606 -0.00000
170 1.5082 -0.00000
171 1.5566 -0.00000
172 1.5680 -0.00000
173 1.5861 -0.00000
174 1.6035 -0.00000
175 1.7140 -0.00000
176 1.7300 -0.00000
177 1.8931 -0.00000
178 1.9242 -0.00000
179 2.1398 -0.00000
180 2.1608 -0.00000
181 2.1724 -0.00000
182 2.2033 -0.00000
183 2.2937 -0.00000
184 2.3026 -0.00000
185 2.3117 -0.00000
186 2.3418 -0.00000
187 2.3517 -0.00000
188 2.3937 -0.00000
189 2.5169 -0.00000
190 2.5493 -0.00000
191 2.5742 -0.00000
192 2.6145 -0.00000
193 2.7312 -0.00000
194 2.7872 -0.00000
195 3.2405 -0.00000
196 3.2553 -0.00000
197 3.3376 -0.00000
198 3.3816 -0.00000
199 3.4206 -0.00000
200 3.4312 -0.00000
201 3.4706 -0.00000
202 3.4862 -0.00000
203 3.5585 -0.00000
204 3.6098 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7279 2.00000
2 -24.2283 2.00000
3 -24.1474 2.00000
4 -23.4859 2.00000
5 -22.9126 2.00000
6 -21.9010 2.00000
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10 -21.2465 2.00000
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105 -4.6270 2.00000
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127 -3.5097 2.00000
128 -3.4983 2.00000
129 -3.4935 2.00000
130 -3.4788 2.00000
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133 -3.3408 2.00000
134 -3.2061 2.00000
135 -3.1915 2.00000
136 -3.0396 2.00000
137 -3.0301 2.00000
138 -3.0035 2.00000
139 -2.8878 2.00000
140 -2.8050 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 30420.13953-36163.33536 29933.17892 32.02782 96.14485 -14.37650
Hartree 34813.33278-29776.54214 33842.07559 -3.72937 89.41280 5.66097
E(xc) -1327.99195 -1329.56852 -1327.34878 0.24903 -0.09549 -0.28391
Local -69491.15674 61671.38453-67996.09851 -27.51975 -189.10218 0.01954
n-local 889.42037 907.66545 908.58937 -1.11462 0.54286 4.14738
augment -22.45355 -20.68592 -24.27210 -0.11602 -0.08675 0.98720
Kinetic 4565.98428 4546.21182 4501.59390 -1.12885 3.51833 3.67218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1686170 -20.3134740 -17.7249605 -1.3317704 0.3344258 -0.1731335
in kB -6.2225028 -15.4739350 -13.5021162 -1.0144857 0.2547513 -0.1318857
external PRESSURE = -11.7328513 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.405E+02 -.884E+02 0.312E+02 -.456E+02 0.895E+02 -.356E+02 0.511E+01 -.110E+01 0.444E+01 0.206E-03 -.118E-03 0.205E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.812E+00 -.468E+01 0.153E-04 0.742E-04 -.114E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.471E+01 0.160E-04 -.916E-04 -.215E-04
0.394E+02 -.857E+02 -.279E+02 -.443E+02 0.867E+02 0.322E+02 0.493E+01 -.103E+01 -.431E+01 -.346E-03 -.612E-04 0.311E-03
0.964E+01 -.103E+03 0.148E+02 -.961E+01 0.107E+03 -.203E+02 0.113E+00 -.428E+01 0.559E+01 0.152E-04 0.119E-03 -.172E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.887E+00 -.470E+01 -.504E-04 -.829E-04 -.124E-04
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.346E+02 -.528E+01 0.919E+00 0.463E+01 -.296E-04 0.764E-04 0.318E-04
-.248E+02 -.123E+03 0.234E+02 0.295E+02 0.129E+03 -.237E+02 -.473E+01 -.626E+01 0.211E+00 -.638E-04 -.667E-04 0.629E-04
0.379E+02 -.851E+02 0.304E+02 -.431E+02 0.861E+02 -.347E+02 0.519E+01 -.101E+01 0.432E+01 0.214E-03 -.865E-04 0.216E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.827E+00 -.470E+01 0.426E-05 0.671E-04 -.215E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 -.125E-04 -.909E-04 -.402E-05
0.322E+02 -.849E+02 -.317E+02 -.370E+02 0.858E+02 0.360E+02 0.478E+01 -.934E+00 -.437E+01 -.335E-03 -.879E-04 0.293E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.860E+00 -.470E+01 -.295E-04 -.881E-04 0.470E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.465E+01 -.273E-04 0.752E-04 0.245E-04
-.773E+00 -.591E+02 0.121E+02 0.990E+00 0.534E+02 -.131E+02 -.267E+00 0.625E+01 0.113E+01 -.163E-04 -.777E-04 0.647E-05
0.199E+02 -.595E+03 -.491E+02 -.241E+02 0.609E+03 0.485E+02 0.402E+01 -.137E+02 0.605E+00 -.154E-03 0.403E-03 -.582E-04
-.202E+03 -.824E+03 -.600E+02 0.247E+03 0.840E+03 0.529E+02 -.448E+02 -.153E+02 0.708E+01 0.866E-04 0.350E-03 -.631E-03
0.120E+03 -.864E+03 0.337E+03 -.136E+03 0.883E+03 -.375E+03 0.165E+02 -.186E+02 0.379E+02 -.179E-04 0.151E-04 0.926E-03
0.493E+02 -.806E+03 -.325E+03 -.621E+02 0.821E+03 0.368E+03 0.129E+02 -.151E+02 -.431E+02 -.316E-03 0.238E-03 -.750E-03
0.182E+03 -.768E+03 -.323E+02 -.206E+03 0.780E+03 0.401E+02 0.232E+02 -.113E+02 -.788E+01 -.236E-04 0.430E-03 0.314E-03
0.148E+02 -.821E+03 -.302E+02 -.169E+02 0.865E+03 0.379E+02 0.214E+01 -.445E+02 -.778E+01 -.114E-03 -.460E-03 0.303E-04
-.230E+03 -.688E+03 0.233E+03 0.260E+03 0.692E+03 -.247E+03 -.306E+02 -.379E+01 0.134E+02 0.933E-04 0.163E-03 0.773E-03
-----------------------------------------------------------------------------------------------
-.866E+02 0.704E+02 0.424E+02 -.114E-12 0.227E-12 -.284E-13 0.866E+02 -.703E+02 -.423E+02 -.150E-02 -.308E-02 0.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51034 7.80232 0.67575 0.000262 -0.000149 -0.000263
6.51562 9.76032 4.81466 0.000616 -0.002413 0.000965
0.76260 7.79354 2.08446 0.001192 0.000392 0.008691
0.76421 9.71701 3.44167 -0.002308 -0.002156 0.002040
6.59583 13.75756 4.76420 -0.024641 -0.026971 0.036838
0.78854 13.61888 3.30110 0.006988 0.000832 -0.020057
6.48938 11.63162 0.72340 0.003712 -0.013853 -0.002790
6.48272 5.82806 4.79276 0.001651 -0.002064 0.002134
0.76090 11.61741 2.08032 -0.001407 0.002875 0.015973
0.73315 5.80773 3.39852 0.002442 -0.003396 -0.002035
2.66080 16.66442 5.61966 0.333548 -0.146853 -0.072661
6.51585 7.80958 6.12433 -0.000397 -0.002599 -0.002708
6.50847 9.74671 10.17601 0.004780 -0.000721 -0.000091
0.76526 7.84504 7.52991 0.001695 -0.001631 0.005421
0.77217 9.83734 8.81299 -0.006813 -0.005636 0.000884
6.53308 13.61715 10.30448 0.007398 -0.012597 0.014879
0.79908 13.74696 8.89640 -0.000089 0.131954 -0.056553
6.52439 11.76437 6.06865 -0.003028 0.005282 -0.014232
6.48278 5.80906 10.21412 0.001101 0.001374 0.003878
0.77706 11.81582 7.47820 0.001382 0.010853 0.003763
0.73672 5.84035 8.83155 0.003899 0.001441 -0.005042
2.67957 7.80309 0.67745 0.001494 -0.002984 -0.003156
2.68467 9.74222 4.80437 -0.001338 0.013565 0.001654
4.59555 7.80915 2.08450 0.001384 0.000206 0.008657
4.60406 9.73454 3.44514 0.000814 -0.019752 0.008304
2.67620 13.68241 4.71987 0.077347 0.185469 0.092247
4.65016 13.74983 3.39798 -0.004816 -0.036932 -0.052389
2.71688 11.62536 0.75024 -0.002009 -0.002224 -0.003170
2.64750 5.81792 4.79161 0.002010 -0.000879 0.002338
4.61549 11.69730 2.17515 0.013970 -0.039527 -0.033881
4.56571 5.82210 3.40168 0.000037 0.001658 -0.004503
2.67495 7.79740 6.12164 0.002771 0.003921 -0.007244
2.69439 9.75048 10.18325 -0.007017 0.001627 0.008637
4.59434 7.82108 7.51562 0.000527 0.003027 0.005808
4.60080 9.80129 8.79893 -0.001415 -0.002949 0.003518
2.71661 13.60539 10.33485 0.004157 -0.006936 0.010034
4.60730 13.71745 8.87255 -0.006772 -0.034317 0.003904
2.69532 11.72992 6.07414 -0.004310 0.069084 -0.017415
2.65306 5.80953 10.21593 0.000898 0.000475 0.003243
4.61029 11.77928 7.48327 0.002486 0.000171 0.008969
4.56713 5.82764 8.82811 0.002994 -0.001420 -0.004307
4.54865 16.77850 8.04848 -0.173359 0.144111 -0.028535
2.49896 14.95898 5.71726 0.176962 0.294355 -0.196015
0.86777 14.93122 2.25842 -0.007391 -0.000723 -0.015986
2.56589 4.51037 5.85459 0.003552 0.002131 -0.000678
0.64797 4.49678 2.34008 0.002733 0.000063 -0.001289
2.78623 14.93273 0.50581 0.005198 -0.000379 0.010506
0.83791 15.29743 8.46614 -0.024160 0.088479 -0.064494
2.56623 4.50542 0.44488 0.002961 0.000162 0.000163
0.65177 4.56112 7.73572 0.001227 0.001354 -0.002613
6.69763 14.96847 5.85929 0.064176 -0.005023 0.016085
4.73163 14.97802 2.26256 -0.017356 0.014237 0.022394
6.39544 4.52433 5.85984 0.003466 -0.001241 -0.001330
4.48326 4.51372 2.33978 0.002907 0.000926 -0.000530
6.60493 14.94916 0.47136 -0.026998 0.000130 0.024999
4.56451 15.11859 8.05014 0.039914 0.046547 0.016829
6.39777 4.50492 0.44298 0.002685 0.001626 0.000336
4.48096 4.54152 7.74058 0.003203 -0.000688 -0.001716
0.10112 15.05476 1.61231 0.004720 0.000132 0.008444
7.15523 4.44179 6.51243 0.001113 -0.000395 -0.000970
1.40660 4.40715 1.68855 0.001356 -0.002773 -0.000138
2.01869 15.04922 1.16058 0.010167 -0.002704 -0.009582
0.82527 15.87892 7.64704 0.139232 -0.163550 0.054102
7.15633 4.41239 1.09449 0.001326 -0.003256 -0.001763
1.41454 4.46274 7.08828 0.000194 -0.001849 0.001468
7.30789 15.74301 5.80572 -0.038737 0.018136 -0.049325
3.94976 15.08903 1.63106 0.005966 -0.005879 0.036151
3.32433 4.42608 6.50804 0.001740 -0.001541 -0.002227
5.24180 4.42145 1.68836 0.000966 -0.001622 -0.000676
5.84957 15.05323 1.14513 0.005627 0.016003 -0.008576
3.32503 4.41662 1.09647 0.000198 -0.001947 0.000358
5.24222 4.45196 7.09017 0.001014 -0.004642 0.000101
3.38637 19.04417 7.00812 -0.050052 0.526727 0.206304
3.44577 17.43095 6.95148 -0.129765 0.060616 0.014871
6.05839 17.24225 7.81801 -0.123482 -0.025487 -0.011617
2.04201 17.28337 4.25930 -0.077410 -0.029203 0.115110
4.13877 17.22836 9.52570 0.088730 -0.064230 0.111242
1.06368 16.79155 6.36927 0.073899 -0.041220 -0.003440
3.34356 20.02402 7.17662 0.022812 -0.450963 -0.138325
4.24670 16.66757 4.92029 -0.414532 -0.471664 -0.049920
-----------------------------------------------------------------------------------
total drift: 0.021979 0.021376 0.090860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9285860141 eV
energy without entropy= -445.8518192476 energy(sigma->0) = -445.90299709
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.920 0.172 1.797
6 0.713 0.923 0.153 1.789
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.149 1.771
11 0.596 0.882 0.445 1.923
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.904 0.153 1.776
17 0.708 0.904 0.185 1.798
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.912 0.054 1.693
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.931 0.062 1.716
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.707 0.923 0.178 1.807
27 0.713 0.902 0.152 1.767
28 0.727 0.938 0.059 1.723
29 0.707 0.914 0.148 1.769
30 0.729 0.926 0.057 1.712
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.903 0.175 1.785
38 0.727 0.921 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.951 0.482 2.062
43 1.244 2.943 0.006 4.193
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 1.248 2.937 0.009 4.194
48 1.239 2.956 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.200
52 1.246 2.940 0.009 4.195
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 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.128 0.006 0.000 0.134
74 1.010 2.074 0.006 3.091
75 1.475 3.748 0.006 5.228
76 1.474 3.750 0.005 5.229
77 1.474 3.748 0.006 5.229
78 1.471 3.741 0.003 5.215
79 1.472 3.735 0.006 5.213
80 1.477 3.714 0.004 5.195
--------------------------------------------------
tot 61.80 110.29 5.02 177.11
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 813.906
User time (sec): 812.087
System time (sec): 1.820
Elapsed time (sec): 813.990
Maximum memory used (kb): 1582500.
Average memory used (kb): N/A
Minor page faults: 174925
Major page faults: 0
Voluntary context switches: 9228