iterations/neb0_image03_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 12:05:27
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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.340 0.658 0.526- 76 1.60 78 1.63 43 1.66 74 1.68
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37
17 0.098 0.541 0.824- 48 1.64 16 2.35 36 2.37 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 30 2.36 26 2.36 5 2.36
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.600 0.660 0.741- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.355 0.593 0.521- 26 1.65 11 1.66
44 0.112 0.589 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.122 0.598 0.754- 63 1.00 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.525- 66 0.98 5 1.65
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.036 0.625 0.728- 48 1.00
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.523- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.453 0.728 0.641- 74 1.07
74 0.460 0.685 0.639- 73 1.07 42 1.68 11 1.68
75 0.803 0.674 0.721- 42 1.61
76 0.363 0.680 0.388- 11 1.60
77 0.556 0.681 0.877- 42 1.60
78 0.133 0.668 0.553- 11 1.63
79 0.433 0.790 0.660-
80 0.570 0.762 0.530-
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)
0.848327590 0.307073170 0.062940510
0.848747720 0.385123300 0.444644290
0.098221030 0.306989920 0.193080010
0.098504240 0.383135580 0.317862610
0.856064550 0.541413350 0.436300170
0.103295160 0.537280950 0.307077400
0.848366680 0.458304820 0.065587520
0.844749580 0.229238640 0.442167590
0.099122580 0.458275630 0.192836090
0.094666430 0.228542680 0.313956150
0.339669370 0.658406630 0.526170750
0.848529850 0.307641750 0.564377720
0.849115630 0.383612010 0.939028290
0.098453670 0.308086940 0.693860910
0.099433020 0.386175070 0.812284890
0.849209820 0.536838590 0.950145550
0.098429330 0.540794340 0.823526340
0.850133390 0.464007340 0.561873660
0.844761420 0.228471950 0.942764760
0.099290800 0.464467830 0.692185590
0.094806140 0.229389940 0.814864960
0.348200990 0.307057010 0.063016020
0.349000250 0.384724150 0.444118390
0.598309750 0.307086520 0.192958840
0.599160570 0.383252750 0.317715570
0.353600360 0.539599940 0.434040030
0.605876140 0.538494380 0.308734660
0.350557550 0.458213620 0.066589190
0.344736730 0.229030760 0.442066370
0.600362130 0.459025690 0.195068930
0.594754530 0.228618390 0.313877030
0.348227470 0.307386080 0.564335060
0.349445750 0.383638590 0.939382150
0.598380160 0.307818420 0.693516470
0.599265350 0.385731470 0.812235660
0.349740820 0.536652230 0.951279620
0.597998860 0.540151680 0.822384680
0.349909950 0.463205560 0.562662070
0.344703270 0.228462190 0.942860190
0.600157340 0.464097600 0.692238920
0.594696960 0.229230500 0.814874150
0.600318370 0.660015770 0.741304080
0.355147850 0.593198590 0.520677770
0.111965200 0.589465410 0.211519910
0.333789220 0.177800440 0.541208720
0.083573720 0.176894790 0.215976020
0.361542480 0.588786750 0.046301550
0.121763130 0.597683220 0.753880290
0.333660890 0.176920120 0.041120230
0.083860140 0.178562730 0.714597350
0.851713430 0.594483190 0.524622600
0.614613120 0.589562320 0.210113700
0.833701270 0.178089870 0.541521430
0.583862660 0.176980940 0.215856140
0.862182880 0.589357470 0.044197080
0.593094140 0.595111850 0.742503920
0.833825390 0.176946400 0.041070680
0.583711530 0.178352500 0.714765300
0.012211790 0.593540240 0.151374270
0.932936050 0.174747710 0.601678740
0.182581570 0.173329320 0.155871920
0.261932410 0.593537740 0.106352580
0.035951400 0.625358480 0.728356360
0.932740560 0.173436520 0.101299400
0.183248440 0.175004860 0.654646040
0.944429500 0.621273480 0.523404590
0.513419130 0.593786460 0.150958870
0.432889080 0.174437470 0.601435820
0.682787180 0.173425930 0.155660130
0.762581800 0.593559790 0.104792900
0.432689880 0.173384670 0.101228580
0.683046720 0.174933970 0.654711790
0.453396740 0.727839830 0.641228110
0.459850410 0.685452780 0.638857740
0.803035480 0.674410090 0.721476290
0.362730370 0.679628360 0.388360170
0.555912550 0.680591520 0.876833390
0.133327530 0.668201900 0.553167680
0.433270070 0.789669530 0.660305210
0.569765660 0.761923370 0.529524180
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)
0.84832759 0.30707317 0.06294051
0.84874772 0.38512330 0.44464429
0.09822103 0.30698992 0.19308001
0.09850424 0.38313558 0.31786261
0.85606455 0.54141335 0.43630017
0.10329516 0.53728095 0.30707740
0.84836668 0.45830482 0.06558752
0.84474958 0.22923864 0.44216759
0.09912258 0.45827563 0.19283609
0.09466643 0.22854268 0.31395615
0.33966937 0.65840663 0.52617075
0.84852985 0.30764175 0.56437772
0.84911563 0.38361201 0.93902829
0.09845367 0.30808694 0.69386091
0.09943302 0.38617507 0.81228489
0.84920982 0.53683859 0.95014555
0.09842933 0.54079434 0.82352634
0.85013339 0.46400734 0.56187366
0.84476142 0.22847195 0.94276476
0.09929080 0.46446783 0.69218559
0.09480614 0.22938994 0.81486496
0.34820099 0.30705701 0.06301602
0.34900025 0.38472415 0.44411839
0.59830975 0.30708652 0.19295884
0.59916057 0.38325275 0.31771557
0.35360036 0.53959994 0.43404003
0.60587614 0.53849438 0.30873466
0.35055755 0.45821362 0.06658919
0.34473673 0.22903076 0.44206637
0.60036213 0.45902569 0.19506893
0.59475453 0.22861839 0.31387703
0.34822747 0.30738608 0.56433506
0.34944575 0.38363859 0.93938215
0.59838016 0.30781842 0.69351647
0.59926535 0.38573147 0.81223566
0.34974082 0.53665223 0.95127962
0.59799886 0.54015168 0.82238468
0.34990995 0.46320556 0.56266207
0.34470327 0.22846219 0.94286019
0.60015734 0.46409760 0.69223892
0.59469696 0.22923050 0.81487415
0.60031837 0.66001577 0.74130408
0.35514785 0.59319859 0.52067777
0.11196520 0.58946541 0.21151991
0.33378922 0.17780044 0.54120872
0.08357372 0.17689479 0.21597602
0.36154248 0.58878675 0.04630155
0.12176313 0.59768322 0.75388029
0.33366089 0.17692012 0.04112023
0.08386014 0.17856273 0.71459735
0.85171343 0.59448319 0.52462260
0.61461312 0.58956232 0.21011370
0.83370127 0.17808987 0.54152143
0.58386266 0.17698094 0.21585614
0.86218288 0.58935747 0.04419708
0.59309414 0.59511185 0.74250392
0.83382539 0.17694640 0.04107068
0.58371153 0.17835250 0.71476530
0.01221179 0.59354024 0.15137427
0.93293605 0.17474771 0.60167874
0.18258157 0.17332932 0.15587192
0.26193241 0.59353774 0.10635258
0.03595140 0.62535848 0.72835636
0.93274056 0.17343652 0.10129940
0.18324844 0.17500486 0.65464604
0.94442950 0.62127348 0.52340459
0.51341913 0.59378646 0.15095887
0.43288908 0.17443747 0.60143582
0.68278718 0.17342593 0.15566013
0.76258180 0.59355979 0.10479290
0.43268988 0.17338467 0.10122858
0.68304672 0.17493397 0.65471179
0.45339674 0.72783983 0.64122811
0.45985041 0.68545278 0.63885774
0.80303548 0.67441009 0.72147629
0.36273037 0.67962836 0.38836017
0.55591255 0.68059152 0.87683339
0.13332753 0.66820190 0.55316768
0.43327007 0.78966953 0.66030521
0.56976566 0.76192337 0.52952418
position of ions in cartesian coordinates (Angst):
6.50081915 7.77699652 0.68210267
6.50403865 9.75370972 4.81872578
0.75267757 7.77488811 2.09245827
0.75484784 9.70336833 3.44475975
6.56010825 13.71194278 4.72829838
0.79156114 13.60728480 3.32787762
6.50111871 11.60711953 0.71078901
6.47340051 5.80574364 4.79188514
0.75958624 11.60638026 2.08981484
0.72543832 5.78811762 3.40242443
2.60292035 16.67493799 5.70224922
6.50236909 7.79139649 6.11630809
6.50685798 9.71543449 10.17649373
0.75446032 7.80267146 7.51955109
0.76196518 9.78034706 8.80294255
6.50757977 13.59608150 10.29697436
0.75427380 13.69626561 8.92476906
6.51465718 11.75154269 6.08917094
6.47349124 5.78632630 10.21698682
0.76087533 11.76320516 7.50139521
0.72650893 5.80957550 8.83090344
2.66829901 7.77658725 0.68292099
2.67442382 9.74360077 4.81302646
4.58490745 7.77733462 2.09114512
4.59142736 9.70633580 3.44316624
2.70967492 13.66601600 4.70380466
4.64288945 13.63801637 3.34583778
2.68635756 11.60480978 0.72164437
2.64175204 5.80047883 4.79078819
4.60063504 11.62537643 2.11401271
4.55766344 5.79003507 3.40156698
2.66850193 7.78492134 6.11584577
2.67783773 9.71610766 10.18032860
4.58544700 7.79587087 7.51581830
4.59223030 9.76911236 8.80240903
2.68009888 13.59136171 10.30926457
4.58252506 13.67998948 8.91239660
2.68139494 11.73123665 6.09771514
2.64149563 5.78607912 10.21802102
4.59906571 11.75382864 7.50197316
4.55722227 5.80553749 8.83100303
4.60029970 16.71569139 8.03370505
2.72153349 15.02346613 5.64272037
0.85800052 14.92891887 2.29229626
2.55786017 4.50300950 5.86521961
0.64043377 4.48007283 2.34058828
2.77053618 14.91173099 0.50178194
0.93308304 15.13704477 8.16999671
2.55687677 4.48071434 0.44563062
0.64262864 4.52231541 7.74427728
6.52676519 15.05600017 5.68547152
4.70984180 14.93137323 2.27705680
6.38873620 4.51033967 5.86860853
4.47419795 4.48225468 2.33928911
6.60699363 14.92618516 0.47897525
4.54493970 15.07192174 8.04670803
6.38968735 4.48137992 0.44509364
4.47303983 4.51699109 7.74609740
0.09358017 15.03211883 1.64048232
7.14918224 4.42569545 6.52054894
1.39914083 4.38977302 1.68922452
2.00721425 15.03205551 1.15257056
0.27549917 15.83795394 7.89338725
7.14768419 4.39248799 1.09780794
1.40425112 4.43220809 7.09456934
7.23725770 15.73449641 5.67227163
3.93438214 15.03835464 1.63598052
3.31727231 4.41783825 6.51791635
5.23226644 4.39221979 1.68692930
5.84374059 15.03261395 1.13566790
3.31574582 4.39117483 1.09704044
5.23425532 4.43041271 7.09528189
3.47442456 18.43341710 6.94915575
3.52387968 17.35991420 6.92346743
6.15374119 17.08024482 7.81882614
2.77963910 17.21240377 4.20876014
4.26001346 17.23679695 9.50247142
1.02170220 16.92301496 5.99482197
3.32019187 19.99932845 7.15589924
4.36617123 19.29662365 5.73859121
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2354
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096811E+04 (-0.1159931E+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 = 22393.70780339
-Hartree energ DENC = -36577.95844256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64962687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00856073
eigenvalues EBANDS = -528.68403296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.81086835 eV
energy without entropy = 2096.80230762 energy(sigma->0) = 2096.80801478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2234482E+04 (-0.2145144E+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 = 22393.70780339
-Hartree energ DENC = -36577.95844256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64962687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00976880
eigenvalues EBANDS = -2763.14784673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.67127495 eV
energy without entropy = -137.66150615 energy(sigma->0) = -137.66801868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3269208E+03 (-0.3226364E+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 = 22393.70780339
-Hartree energ DENC = -36577.95844256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64962687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03243675
eigenvalues EBANDS = -3090.04601225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.59210842 eV
energy without entropy = -464.55967166 energy(sigma->0) = -464.58129617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1282534E+02 (-0.1277225E+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 = 22393.70780339
-Hartree energ DENC = -36577.95844256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64962687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03148973
eigenvalues EBANDS = -3102.87229511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.41744426 eV
energy without entropy = -477.38595453 energy(sigma->0) = -477.40694768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5007882E+00 (-0.5005417E+00)
number of electron 325.9999892 magnetization
augmentation part 12.3170494 magnetization
Broyden mixing:
rms(total) = 0.43168E+01 rms(broyden)= 0.43138E+01
rms(prec ) = 0.45169E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -36577.95844256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64962687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03156948
eigenvalues EBANDS = -3103.37300355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.91823245 eV
energy without entropy = -477.88666296 energy(sigma->0) = -477.90770929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2730144E+02 (-0.1469427E+02)
number of electron 325.9999881 magnetization
augmentation part 7.8930722 magnetization
Broyden mixing:
rms(total) = 0.40842E+01 rms(broyden)= 0.40821E+01
rms(prec ) = 0.44807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5415
0.5415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -36966.79607161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.69023960
PAW double counting = 19947.92010398 -19279.39658599
entropy T*S EENTRO = 0.02329190
eigenvalues EBANDS = -2707.64744818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.61679270 eV
energy without entropy = -450.64008460 energy(sigma->0) = -450.62455666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3855556E+01 (-0.1367099E+02)
number of electron 325.9999926 magnetization
augmentation part 9.6090432 magnetization
Broyden mixing:
rms(total) = 0.21790E+01 rms(broyden)= 0.21760E+01
rms(prec ) = 0.23150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
1.1605 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37003.10180167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21266288
PAW double counting = 23560.65876711 -22890.19769948
entropy T*S EENTRO = -0.02099658
eigenvalues EBANDS = -2675.61295855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47234870 eV
energy without entropy = -454.45135212 energy(sigma->0) = -454.46534984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6536392E+01 (-0.9837938E+00)
number of electron 325.9999927 magnetization
augmentation part 9.6571125 magnetization
Broyden mixing:
rms(total) = 0.13432E+01 rms(broyden)= 0.13431E+01
rms(prec ) = 0.14771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
0.4073 0.9498 1.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37052.26871131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05835083
PAW double counting = 29081.52907060 -28412.01334817
entropy T*S EENTRO = -0.01308120
eigenvalues EBANDS = -2623.81791503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.93595668 eV
energy without entropy = -447.92287549 energy(sigma->0) = -447.93159628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1813237E+01 (-0.1751594E+01)
number of electron 325.9999936 magnetization
augmentation part 8.8143336 magnetization
Broyden mixing:
rms(total) = 0.12019E+01 rms(broyden)= 0.11929E+01
rms(prec ) = 0.12585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
1.9684 0.9674 0.3894 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37077.86656112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37842384
PAW double counting = 34836.26143207 -34167.99122153
entropy T*S EENTRO = 0.02903784
eigenvalues EBANDS = -2601.52350850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12271981 eV
energy without entropy = -446.15175765 energy(sigma->0) = -446.13239909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7722874E+00 (-0.3975021E+00)
number of electron 325.9999926 magnetization
augmentation part 8.8313848 magnetization
Broyden mixing:
rms(total) = 0.10761E+01 rms(broyden)= 0.10753E+01
rms(prec ) = 0.11290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
1.9298 0.9603 0.4070 0.4583 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37079.48440365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39378841
PAW double counting = 34953.48026817 -34284.94496914
entropy T*S EENTRO = 0.02910256
eigenvalues EBANDS = -2599.41389636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35043240 eV
energy without entropy = -445.37953496 energy(sigma->0) = -445.36013326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5389276E+00 (-0.4246835E-01)
number of electron 325.9999933 magnetization
augmentation part 8.8414350 magnetization
Broyden mixing:
rms(total) = 0.98182E+00 rms(broyden)= 0.98122E+00
rms(prec ) = 0.10411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8813
1.7094 0.9683 0.9683 0.9194 0.4118 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37079.05236036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30143526
PAW double counting = 34694.96811078 -34026.19641317
entropy T*S EENTRO = 0.00388974
eigenvalues EBANDS = -2599.42584460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81150476 eV
energy without entropy = -444.81539450 energy(sigma->0) = -444.81280134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2719001E+00 (-0.9057905E+00)
number of electron 325.9999921 magnetization
augmentation part 9.6015483 magnetization
Broyden mixing:
rms(total) = 0.92895E+00 rms(broyden)= 0.91718E+00
rms(prec ) = 0.10392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
2.1126 1.0300 1.0300 0.7452 0.7452 0.4018 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37082.38511577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.59474436
PAW double counting = 33720.67131685 -33051.24949588
entropy T*S EENTRO = -0.00704333
eigenvalues EBANDS = -2595.75368847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53960463 eV
energy without entropy = -444.53256130 energy(sigma->0) = -444.53725686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5203815E+00 (-0.5698770E-01)
number of electron 325.9999930 magnetization
augmentation part 8.9172137 magnetization
Broyden mixing:
rms(total) = 0.62041E+00 rms(broyden)= 0.60908E+00
rms(prec ) = 0.66381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
2.2621 1.3416 0.9726 0.9405 0.5501 0.5501 0.3994 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37080.72055718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90419420
PAW double counting = 34657.23583734 -33987.90372443
entropy T*S EENTRO = 0.01429063
eigenvalues EBANDS = -2598.13894128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01922312 eV
energy without entropy = -444.03351374 energy(sigma->0) = -444.02398666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1138847E+00 (-0.3257919E+00)
number of electron 325.9999924 magnetization
augmentation part 9.4128330 magnetization
Broyden mixing:
rms(total) = 0.60177E+00 rms(broyden)= 0.59571E+00
rms(prec ) = 0.66396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
2.3172 1.5323 1.0167 1.0167 0.7175 0.7175 0.4578 0.3776 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.23614417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89083447
PAW double counting = 34536.69671324 -33867.20263842
entropy T*S EENTRO = -0.04729087
eigenvalues EBANDS = -2594.59649030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90533846 eV
energy without entropy = -443.85804759 energy(sigma->0) = -443.88957484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.8804816E-01 (-0.1456925E+00)
number of electron 325.9999929 magnetization
augmentation part 9.0785358 magnetization
Broyden mixing:
rms(total) = 0.21312E+00 rms(broyden)= 0.20390E+00
rms(prec ) = 0.22368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
2.3110 1.5336 1.5336 0.9026 0.9026 0.7355 0.7355 0.4212 0.3627 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37081.49580973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04434872
PAW double counting = 34693.05788985 -34023.56687950
entropy T*S EENTRO = -0.00075604
eigenvalues EBANDS = -2597.44576120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.81729030 eV
energy without entropy = -443.81653426 energy(sigma->0) = -443.81703828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3229214E-01 (-0.3502956E-02)
number of electron 325.9999927 magnetization
augmentation part 9.2565513 magnetization
Broyden mixing:
rms(total) = 0.21676E+00 rms(broyden)= 0.21516E+00
rms(prec ) = 0.23930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
2.2722 1.8753 1.8753 0.9601 0.9601 0.6960 0.6960 0.7540 0.4174 0.3553
0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37083.04752663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01288263
PAW double counting = 34692.70693167 -34023.18823234
entropy T*S EENTRO = -0.04716145
eigenvalues EBANDS = -2595.87615391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84958244 eV
energy without entropy = -443.80242099 energy(sigma->0) = -443.83386195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.9494538E-02 (-0.1640902E-02)
number of electron 325.9999927 magnetization
augmentation part 9.2187783 magnetization
Broyden mixing:
rms(total) = 0.13644E+00 rms(broyden)= 0.13641E+00
rms(prec ) = 0.15069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
2.4364 2.4364 1.6560 1.0159 0.9105 0.9105 0.6979 0.6979 0.7106 0.4162
0.3558 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37083.43868383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09647114
PAW double counting = 34754.56992232 -34085.04437888
entropy T*S EENTRO = -0.04115138
eigenvalues EBANDS = -2595.57194487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84008790 eV
energy without entropy = -443.79893652 energy(sigma->0) = -443.82637077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.6137136E-02 (-0.2325340E-02)
number of electron 325.9999929 magnetization
augmentation part 9.1021818 magnetization
Broyden mixing:
rms(total) = 0.13427E+00 rms(broyden)= 0.13159E+00
rms(prec ) = 0.14553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
2.3744 2.3744 1.5203 1.0921 0.9927 0.9927 0.7072 0.7072 0.5818 0.5818
0.4222 0.2710 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37083.14827410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16570394
PAW double counting = 34826.04333739 -34156.54558294
entropy T*S EENTRO = -0.00241465
eigenvalues EBANDS = -2595.94867228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84622503 eV
energy without entropy = -443.84381038 energy(sigma->0) = -443.84542015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1956054E-02 (-0.5252726E-03)
number of electron 325.9999928 magnetization
augmentation part 9.1203637 magnetization
Broyden mixing:
rms(total) = 0.85462E-01 rms(broyden)= 0.85445E-01
rms(prec ) = 0.94912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
2.2706 2.2706 1.8176 1.2243 1.0199 1.0199 0.6757 0.6757 0.6628 0.6628
0.5561 0.4167 0.3568 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37083.28321520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15999167
PAW double counting = 34814.29004881 -34144.78974806
entropy T*S EENTRO = -0.01099884
eigenvalues EBANDS = -2595.80002496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84426898 eV
energy without entropy = -443.83327014 energy(sigma->0) = -443.84060270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1771142E-03 (-0.1004436E-03)
number of electron 325.9999928 magnetization
augmentation part 9.1364351 magnetization
Broyden mixing:
rms(total) = 0.51136E-01 rms(broyden)= 0.51034E-01
rms(prec ) = 0.56665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
2.6777 2.6777 2.1934 1.1712 1.1712 0.9901 0.9901 0.6849 0.6849 0.6778
0.6778 0.5841 0.4193 0.3577 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37083.59411575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16330724
PAW double counting = 34814.23119559 -34144.73278472
entropy T*S EENTRO = -0.01654208
eigenvalues EBANDS = -2595.48482975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84409187 eV
energy without entropy = -443.82754979 energy(sigma->0) = -443.83857784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4726301E-02 (-0.1398016E-03)
number of electron 325.9999927 magnetization
augmentation part 9.1721495 magnetization
Broyden mixing:
rms(total) = 0.32431E-01 rms(broyden)= 0.31161E-01
rms(prec ) = 0.34769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
2.8040 2.5359 1.9823 1.2709 1.2709 0.6847 0.6847 0.9904 0.9904 0.7150
0.7150 0.7602 0.5465 0.4193 0.3577 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.34691365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17174126
PAW double counting = 34817.06548598 -34147.57298444
entropy T*S EENTRO = -0.03001925
eigenvalues EBANDS = -2594.72580565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84881817 eV
energy without entropy = -443.81879891 energy(sigma->0) = -443.83881175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2465910E-02 (-0.5386388E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1651542 magnetization
Broyden mixing:
rms(total) = 0.13183E-01 rms(broyden)= 0.13176E-01
rms(prec ) = 0.15021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
2.8826 2.2847 2.2847 1.3742 1.3742 0.6849 0.6849 0.9606 0.9048 0.9048
0.7689 0.7689 0.6415 0.2709 0.3577 0.4196 0.5155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.36306730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17252959
PAW double counting = 34818.54926681 -34149.05916269
entropy T*S EENTRO = -0.02689629
eigenvalues EBANDS = -2594.71363180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85128408 eV
energy without entropy = -443.82438779 energy(sigma->0) = -443.84231865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1281441E-02 (-0.2671097E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1593770 magnetization
Broyden mixing:
rms(total) = 0.38001E-02 rms(broyden)= 0.34785E-02
rms(prec ) = 0.42241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
2.8665 2.7331 2.7331 1.1842 1.1842 1.2218 1.2218 0.6841 0.6841 0.9677
0.7339 0.7339 0.7347 0.7347 0.2709 0.4194 0.3577 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.47872079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17785536
PAW double counting = 34821.85821822 -34152.37144514
entropy T*S EENTRO = -0.02452781
eigenvalues EBANDS = -2594.60362295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85256552 eV
energy without entropy = -443.82803770 energy(sigma->0) = -443.84438958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1465168E-02 (-0.1865572E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1642596 magnetization
Broyden mixing:
rms(total) = 0.96946E-02 rms(broyden)= 0.96514E-02
rms(prec ) = 0.10974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
4.0065 2.4811 2.4811 1.5440 1.4138 1.4138 1.0449 1.0449 0.9679 0.6842
0.6842 0.7638 0.7638 0.6954 0.6954 0.2709 0.3577 0.4194 0.5495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.72417480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18256887
PAW double counting = 34821.45262976 -34151.96683373
entropy T*S EENTRO = -0.02636046
eigenvalues EBANDS = -2594.36153793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85403069 eV
energy without entropy = -443.82767023 energy(sigma->0) = -443.84524387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.6333490E-03 (-0.1155601E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1635149 magnetization
Broyden mixing:
rms(total) = 0.84550E-02 rms(broyden)= 0.84541E-02
rms(prec ) = 0.93873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
4.6775 2.4870 2.4870 1.7824 1.7824 1.1262 1.1262 0.9951 0.9951 0.6843
0.6843 0.8183 0.8183 0.8917 0.7287 0.7287 0.2709 0.4194 0.3577 0.5449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.80900869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18462554
PAW double counting = 34821.24575076 -34151.75926226
entropy T*S EENTRO = -0.02632063
eigenvalues EBANDS = -2594.28012636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85466404 eV
energy without entropy = -443.82834341 energy(sigma->0) = -443.84589049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2716153E-03 (-0.4897153E-05)
number of electron 325.9999928 magnetization
augmentation part 9.1592589 magnetization
Broyden mixing:
rms(total) = 0.21174E-02 rms(broyden)= 0.18632E-02
rms(prec ) = 0.20151E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
5.1035 2.6964 2.4222 2.4222 1.6808 1.2397 1.2397 1.0586 1.0586 1.0732
0.6842 0.6842 0.7986 0.7986 0.7020 0.7020 0.7397 0.2709 0.4194 0.3577
0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.81648403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18548177
PAW double counting = 34823.18035484 -34153.69500547
entropy T*S EENTRO = -0.02471929
eigenvalues EBANDS = -2594.27424107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85493565 eV
energy without entropy = -443.83021636 energy(sigma->0) = -443.84669589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2297717E-03 (-0.3217838E-05)
number of electron 325.9999928 magnetization
augmentation part 9.1602608 magnetization
Broyden mixing:
rms(total) = 0.11513E-02 rms(broyden)= 0.11500E-02
rms(prec ) = 0.12848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
5.5273 2.9739 2.5652 1.6827 1.6827 1.5487 1.0860 1.0860 0.9768 0.9768
0.6843 0.6843 0.8046 0.8046 0.9346 0.9346 0.7320 0.7320 0.2709 0.4194
0.3577 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.79915151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18256186
PAW double counting = 34821.69249653 -34152.20628349
entropy T*S EENTRO = -0.02500683
eigenvalues EBANDS = -2594.28945957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85516542 eV
energy without entropy = -443.83015859 energy(sigma->0) = -443.84682981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5398428E-04 (-0.7088094E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1583372 magnetization
Broyden mixing:
rms(total) = 0.37630E-02 rms(broyden)= 0.37335E-02
rms(prec ) = 0.40920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
6.1240 2.9367 1.9576 1.9576 1.8336 1.8336 1.2569 1.2569 1.1448 1.1448
1.1603 1.0162 0.6843 0.6843 0.7956 0.7956 0.7100 0.7100 0.2709 0.3577
0.4194 0.7098 0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.79003523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18292958
PAW double counting = 34821.79059689 -34152.30442846
entropy T*S EENTRO = -0.02425642
eigenvalues EBANDS = -2594.29970337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85521941 eV
energy without entropy = -443.83096299 energy(sigma->0) = -443.84713393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3078947E-04 (-0.1311000E-05)
number of electron 325.9999928 magnetization
augmentation part 9.1599054 magnetization
Broyden mixing:
rms(total) = 0.54773E-03 rms(broyden)= 0.47283E-03
rms(prec ) = 0.50985E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
6.6240 3.2611 2.2125 2.1040 2.1040 1.4233 1.4233 1.0562 1.0562 1.0156
1.0156 0.6842 0.6842 0.7855 0.7855 0.8860 0.8487 0.8487 0.7126 0.7126
0.2709 0.4194 0.3577 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.79267524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18205245
PAW double counting = 34820.72892169 -34151.24198322
entropy T*S EENTRO = -0.02485793
eigenvalues EBANDS = -2594.29638554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85525020 eV
energy without entropy = -443.83039226 energy(sigma->0) = -443.84696422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2928546E-04 (-0.2808021E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1596046 magnetization
Broyden mixing:
rms(total) = 0.80523E-03 rms(broyden)= 0.80481E-03
rms(prec ) = 0.88416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
6.8769 3.1216 2.3787 2.2153 2.2153 1.4461 1.4461 1.1262 1.1262 1.0768
1.0768 1.0520 1.0520 0.6843 0.6843 0.7956 0.7956 0.2709 0.3577 0.4194
0.7113 0.7113 0.8190 0.7006 0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.78841907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18174180
PAW double counting = 34820.74975626 -34151.26261290
entropy T*S EENTRO = -0.02473285
eigenvalues EBANDS = -2594.30069032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85527948 eV
energy without entropy = -443.83054663 energy(sigma->0) = -443.84703520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9756306E-05 (-0.3900861E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1596046 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22393.70780339
-Hartree energ DENC = -37084.79105894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18178820
PAW double counting = 34820.94572966 -34151.45862260
entropy T*S EENTRO = -0.02475119
eigenvalues EBANDS = -2594.29805197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85528924 eV
energy without entropy = -443.83053805 energy(sigma->0) = -443.84703884
--------------------------------------------------------------------------------------------------------
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 -89.8363 2 -89.8646 3 -89.8366 4 -89.8398 5 -89.9703
6 -89.9801 7 -89.7068 8 -90.1802 9 -89.7154 10 -90.1726
11 -90.3386 12 -89.8107 13 -89.8450 14 -89.8169 15 -89.8867
16 -89.9715 17 -89.9691 18 -89.8166 19 -90.1680 20 -89.8167
21 -90.1762 22 -89.8347 23 -89.8747 24 -89.8357 25 -89.8305
26 -90.0579 27 -89.9727 28 -89.6835 29 -90.1819 30 -89.7010
31 -90.1741 32 -89.8136 33 -89.8456 34 -89.8173 35 -89.8870
36 -89.9388 37 -90.0828 38 -89.8412 39 -90.1673 40 -89.8519
41 -90.1787 42 -90.2042 43 -76.4849 44 -76.7887 45 -76.9558
46 -76.9602 47 -76.7001 48 -76.4183 49 -76.9588 50 -76.9570
51 -76.4663 52 -76.7538 53 -76.9532 54 -76.9582 55 -76.7503
56 -76.5138 57 -76.9596 58 -76.9546 59 -39.9921 60 -40.2622
61 -40.2950 62 -39.9044 63 -40.0685 64 -40.2910 65 -40.2652
66 -40.2469 67 -39.9048 68 -40.2693 69 -40.2907 70 -39.9055
71 -40.2929 72 -40.2619 73 -37.4819 74 -67.7707 75 -80.6206
76 -80.4261 77 -80.3020 78 -80.7819 79 -78.5923 80 -78.3100
E-fermi : -0.8798 XC(G=0): -5.5520 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0627 2.00000
2 -24.9257 2.00000
3 -24.4539 2.00000
4 -24.3427 2.00000
5 -21.9782 2.00000
6 -21.6993 2.00000
7 -21.6561 2.00000
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14 -20.9554 2.00000
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18 -20.5911 2.00000
19 -20.5490 2.00000
20 -20.4709 2.00000
21 -20.4213 2.00000
22 -20.3967 2.00000
23 -15.8330 2.00000
24 -12.3509 2.00000
25 -11.6656 2.00000
26 -11.3499 2.00000
27 -11.2759 2.00000
28 -10.9218 2.00000
29 -10.8995 2.00000
30 -10.7196 2.00000
31 -10.5812 2.00000
32 -10.4120 2.00000
33 -10.4013 2.00000
34 -10.2928 2.00000
35 -10.2828 2.00000
36 -10.1759 2.00000
37 -10.1686 2.00000
38 -10.0654 2.00000
39 -10.0347 2.00000
40 -10.0229 2.00000
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42 -9.6587 2.00000
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44 -9.6063 2.00000
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47 -9.2601 2.00000
48 -9.1486 2.00000
49 -9.0636 2.00000
50 -8.8466 2.00000
51 -8.8309 2.00000
52 -8.6808 2.00000
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54 -8.4515 2.00000
55 -8.2965 2.00000
56 -8.0966 2.00000
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61 -7.6550 2.00000
62 -7.6206 2.00000
63 -7.5498 2.00000
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65 -7.1123 2.00000
66 -7.0263 2.00000
67 -6.9689 2.00000
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70 -6.8688 2.00000
71 -6.8312 2.00000
72 -6.7806 2.00000
73 -6.7311 2.00000
74 -6.6498 2.00000
75 -6.5954 2.00000
76 -6.5533 2.00000
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78 -6.3180 2.00000
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80 -6.2097 2.00000
81 -5.9192 2.00000
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85 -5.6703 2.00000
86 -5.6150 2.00000
87 -5.5756 2.00000
88 -5.5451 2.00000
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91 -5.3031 2.00000
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93 -5.1403 2.00000
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95 -5.0156 2.00000
96 -4.9842 2.00000
97 -4.9821 2.00000
98 -4.9032 2.00000
99 -4.8474 2.00000
100 -4.7945 2.00000
101 -4.7361 2.00000
102 -4.7181 2.00000
103 -4.6822 2.00000
104 -4.6590 2.00000
105 -4.6183 2.00000
106 -4.6157 2.00000
107 -4.5717 2.00000
108 -4.5248 2.00000
109 -4.4954 2.00000
110 -4.4475 2.00000
111 -4.4398 2.00000
112 -4.4073 2.00000
113 -4.3695 2.00000
114 -4.3533 2.00000
115 -4.3424 2.00000
116 -4.2479 2.00000
117 -4.1830 2.00000
118 -4.1363 2.00000
119 -4.1027 2.00000
120 -4.0969 2.00000
121 -4.0319 2.00000
122 -3.9859 2.00000
123 -3.9697 2.00000
124 -3.7376 2.00000
125 -3.7074 2.00000
126 -3.6944 2.00000
127 -3.6822 2.00000
128 -3.5734 2.00000
129 -3.5155 2.00000
130 -3.4710 2.00000
131 -3.4577 2.00000
132 -3.4310 2.00000
133 -3.4223 2.00000
134 -3.1831 2.00000
135 -3.1421 2.00000
136 -2.6932 2.00000
137 -2.6230 2.00000
138 -2.6085 2.00000
139 -2.5493 2.00000
140 -2.4801 2.00000
141 -2.4356 2.00000
142 -2.3176 2.00000
143 -2.3086 2.00000
144 -2.3000 2.00000
145 -2.2802 2.00000
146 -2.2612 2.00000
147 -2.2319 2.00000
148 -2.2220 2.00000
149 -2.2098 2.00000
150 -2.1498 2.00000
151 -2.0753 2.00000
152 -2.0383 2.00000
153 -1.9518 2.00000
154 -1.9362 2.00000
155 -1.7930 2.00000
156 -1.7301 2.00000
157 -1.6273 2.00000
158 -1.5969 2.00000
159 -1.4322 2.00066
160 -1.1763 2.05684
161 -1.0801 2.05056
162 -0.9503 1.55775
163 -0.8376 0.65151
164 -0.6330 -0.07089
165 0.3196 -0.00000
166 0.6431 -0.00000
167 0.6508 -0.00000
168 0.7126 -0.00000
169 0.7185 -0.00000
170 0.7220 -0.00000
171 0.8984 -0.00000
172 0.9250 -0.00000
173 0.9726 -0.00000
174 1.0077 -0.00000
175 1.0700 -0.00000
176 1.2173 -0.00000
177 1.2350 -0.00000
178 1.3815 -0.00000
179 1.5723 -0.00000
180 1.6137 -0.00000
181 1.7151 -0.00000
182 1.7206 -0.00000
183 2.0841 -0.00000
184 2.0916 -0.00000
185 2.1530 -0.00000
186 2.2261 -0.00000
187 2.2634 -0.00000
188 2.2925 -0.00000
189 2.4127 -0.00000
190 2.4499 -0.00000
191 2.4743 -0.00000
192 2.4971 -0.00000
193 2.5322 -0.00000
194 2.5623 -0.00000
195 2.5824 -0.00000
196 2.8186 -0.00000
197 2.8237 -0.00000
198 2.8929 -0.00000
199 3.0032 -0.00000
200 3.1685 -0.00000
201 3.1893 -0.00000
202 3.1953 -0.00000
203 3.2068 -0.00000
204 3.2180 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0612 2.00000
2 -24.9260 2.00000
3 -24.4532 2.00000
4 -24.3423 2.00000
5 -21.9779 2.00000
6 -21.5421 2.00000
7 -21.5405 2.00000
8 -21.5091 2.00000
9 -21.5073 2.00000
10 -21.4107 2.00000
11 -21.3796 2.00000
12 -20.8488 2.00000
13 -20.8468 2.00000
14 -20.8089 2.00000
15 -20.8067 2.00000
16 -20.7498 2.00000
17 -20.6066 2.00000
18 -20.5968 2.00000
19 -20.5613 2.00000
20 -20.5316 2.00000
21 -20.4478 2.00000
22 -20.4202 2.00000
23 -15.8324 2.00000
24 -11.8212 2.00000
25 -11.8180 2.00000
26 -11.1887 2.00000
27 -11.1783 2.00000
28 -10.9555 2.00000
29 -10.9291 2.00000
30 -10.8142 2.00000
31 -10.8090 2.00000
32 -10.6964 2.00000
33 -10.6121 2.00000
34 -10.5274 2.00000
35 -10.5026 2.00000
36 -10.3191 2.00000
37 -10.2855 2.00000
38 -10.2753 2.00000
39 -10.2343 2.00000
40 -9.7035 2.00000
41 -9.6892 2.00000
42 -9.6536 2.00000
43 -9.5703 2.00000
44 -9.5486 2.00000
45 -9.4278 2.00000
46 -9.3832 2.00000
47 -9.3805 2.00000
48 -9.3508 2.00000
49 -9.2949 2.00000
50 -8.6689 2.00000
51 -8.6522 2.00000
52 -8.6088 2.00000
53 -8.4516 2.00000
54 -8.4427 2.00000
55 -8.3552 2.00000
56 -8.2457 2.00000
57 -8.0349 2.00000
58 -7.8416 2.00000
59 -7.7326 2.00000
60 -7.5284 2.00000
61 -7.5208 2.00000
62 -7.4522 2.00000
63 -7.4131 2.00000
64 -7.3071 2.00000
65 -7.2496 2.00000
66 -6.9648 2.00000
67 -6.8946 2.00000
68 -6.8580 2.00000
69 -6.7707 2.00000
70 -6.6553 2.00000
71 -6.6499 2.00000
72 -6.5708 2.00000
73 -6.5057 2.00000
74 -6.4565 2.00000
75 -6.3401 2.00000
76 -6.0434 2.00000
77 -6.0059 2.00000
78 -5.9457 2.00000
79 -5.9054 2.00000
80 -5.8479 2.00000
81 -5.7825 2.00000
82 -5.7755 2.00000
83 -5.6111 2.00000
84 -5.5914 2.00000
85 -5.5375 2.00000
86 -5.5084 2.00000
87 -5.4572 2.00000
88 -5.4297 2.00000
89 -5.3878 2.00000
90 -5.3600 2.00000
91 -5.3502 2.00000
92 -5.3053 2.00000
93 -5.2310 2.00000
94 -5.1793 2.00000
95 -5.1464 2.00000
96 -5.0753 2.00000
97 -4.9911 2.00000
98 -4.9675 2.00000
99 -4.9364 2.00000
100 -4.9163 2.00000
101 -4.8721 2.00000
102 -4.8500 2.00000
103 -4.8264 2.00000
104 -4.7556 2.00000
105 -4.6664 2.00000
106 -4.6322 2.00000
107 -4.6194 2.00000
108 -4.5915 2.00000
109 -4.5209 2.00000
110 -4.5083 2.00000
111 -4.4858 2.00000
112 -4.4310 2.00000
113 -4.3901 2.00000
114 -4.3219 2.00000
115 -4.3085 2.00000
116 -4.2638 2.00000
117 -4.2340 2.00000
118 -4.2180 2.00000
119 -4.1712 2.00000
120 -4.1369 2.00000
121 -4.0316 2.00000
122 -4.0251 2.00000
123 -3.9542 2.00000
124 -3.9027 2.00000
125 -3.8810 2.00000
126 -3.8235 2.00000
127 -3.8003 2.00000
128 -3.7780 2.00000
129 -3.6593 2.00000
130 -3.6227 2.00000
131 -3.4115 2.00000
132 -3.3938 2.00000
133 -3.3326 2.00000
134 -3.3193 2.00000
135 -3.2390 2.00000
136 -3.2364 2.00000
137 -3.0781 2.00000
138 -3.0677 2.00000
139 -3.0618 2.00000
140 -3.0043 2.00000
141 -2.8802 2.00000
142 -2.8480 2.00000
143 -2.6936 2.00000
144 -2.6464 2.00000
145 -2.6048 2.00000
146 -2.4750 2.00000
147 -2.3208 2.00000
148 -2.3184 2.00000
149 -2.2627 2.00000
150 -2.2045 2.00000
151 -2.1961 2.00000
152 -2.1437 2.00000
153 -2.1270 2.00000
154 -2.0273 2.00000
155 -2.0240 2.00000
156 -1.9015 2.00000
157 -1.8883 2.00000
158 -1.8282 2.00000
159 -1.8107 2.00000
160 -1.6938 2.00000
161 -1.6701 2.00000
162 -1.5942 2.00001
163 -1.0962 2.06334
164 -0.8364 0.64196
165 0.3891 -0.00000
166 0.3995 -0.00000
167 0.8577 -0.00000
168 0.8611 -0.00000
169 1.5660 -0.00000
170 1.5831 -0.00000
171 1.6312 -0.00000
172 1.6343 -0.00000
173 1.6470 -0.00000
174 1.6699 -0.00000
175 1.8049 -0.00000
176 1.8069 -0.00000
177 1.9965 -0.00000
178 2.0104 -0.00000
179 2.2166 -0.00000
180 2.2254 -0.00000
181 2.2657 -0.00000
182 2.2715 -0.00000
183 2.3773 -0.00000
184 2.3836 -0.00000
185 2.4020 -0.00000
186 2.4081 -0.00000
187 2.4193 -0.00000
188 2.4309 -0.00000
189 2.6159 -0.00000
190 2.6219 -0.00000
191 2.6495 -0.00000
192 2.6766 -0.00000
193 2.8283 -0.00000
194 2.8474 -0.00000
195 3.3455 -0.00000
196 3.3469 -0.00000
197 3.4374 -0.00000
198 3.4382 -0.00000
199 3.5071 -0.00000
200 3.5189 -0.00000
201 3.5326 -0.00000
202 3.5448 -0.00000
203 3.6360 -0.00000
204 3.6582 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0621 2.00000
2 -24.9251 2.00000
3 -24.4535 2.00000
4 -24.3425 2.00000
5 -21.9779 2.00000
6 -21.6824 2.00000
7 -21.6739 2.00000
8 -21.5692 2.00000
9 -21.1677 2.00000
10 -21.1671 2.00000
11 -21.1654 2.00000
12 -21.1621 2.00000
13 -21.0024 2.00000
14 -20.9553 2.00000
15 -20.7548 2.00000
16 -20.7058 2.00000
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19 -20.5478 2.00000
20 -20.4541 2.00000
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22 -20.4098 2.00000
23 -15.8330 2.00000
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25 -12.0692 2.00000
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32 -10.3255 2.00000
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34 -10.2427 2.00000
35 -10.1623 2.00000
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84 -5.6145 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 28313.97025-33743.42442 27823.09638 93.34271 -71.04291 -79.13009
Hartree 32745.19957-27452.91945 31792.77224 75.40900 -75.65916 -55.77020
E(xc) -1327.66635 -1329.09495 -1327.18452 0.17195 -0.11745 -0.11859
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n-local 893.30775 909.00113 910.62704 -3.62689 3.54431 1.60535
augment -24.47570 -18.86884 -26.04992 2.17531 -2.19573 3.75055
Kinetic 4562.45268 4548.38611 4505.09801 18.39385 -11.80352 7.72998
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3100094 -18.8723931 -19.6900430 1.1868732 -1.9255622 -1.4582205
in kB -4.0449378 -14.3761813 -14.9990319 0.9041092 -1.4668108 -1.1108100
external PRESSURE = -11.1400503 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.465E+02 -.442E+03 -.242E+02 0.686E+02 0.463E+03 0.298E+02 -.222E+02 -.209E+02 -.562E+01 0.380E-03 0.560E-02 0.101E-02
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.210E+02 0.618E+01 0.525E-04 -.201E-02 0.949E-04
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.648E+01 0.877E-04 -.294E-02 -.723E-03
-.452E+02 -.450E+03 0.629E+01 0.675E+02 0.471E+03 -.130E+02 -.224E+02 -.214E+02 0.672E+01 -.261E-03 0.524E-02 0.941E-03
-.198E+01 -.203E+03 -.119E+02 -.174E+00 0.199E+03 -.552E+01 0.220E+01 0.373E+01 0.174E+02 0.361E-03 0.683E-02 -.158E-02
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.210E+02 0.642E+01 0.372E-04 -.341E-02 -.720E-04
0.260E+02 0.618E+03 -.505E+02 -.497E+02 -.639E+03 0.565E+02 0.237E+02 0.207E+02 -.597E+01 0.815E-04 -.246E-02 0.671E-03
0.404E+02 -.863E+02 0.310E+02 -.455E+02 0.873E+02 -.355E+02 0.512E+01 -.948E+00 0.450E+01 0.507E-03 0.704E-03 0.576E-03
-.412E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.355E+02 -.527E+01 0.825E+00 -.467E+01 0.439E-04 -.385E-03 0.911E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.531E+01 0.871E+00 0.470E+01 0.464E-04 -.563E-03 -.131E-03
0.413E+02 -.854E+02 -.291E+02 -.464E+02 0.865E+02 0.336E+02 0.508E+01 -.107E+01 -.446E+01 -.786E-04 0.806E-03 0.324E-03
0.408E+02 -.120E+03 -.296E+01 -.451E+02 0.125E+03 0.127E+01 0.475E+01 -.547E+01 0.215E+01 -.147E-03 0.125E-02 -.326E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.860E+00 -.470E+01 0.346E-04 -.582E-03 -.373E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.862E+00 0.465E+01 0.741E-04 -.411E-03 0.458E-04
-.362E+02 -.115E+03 0.208E+02 0.418E+02 0.121E+03 -.208E+02 -.564E+01 -.569E+01 -.619E-01 -.209E-03 0.969E-03 0.891E-04
0.375E+02 -.828E+02 0.292E+02 -.426E+02 0.838E+02 -.335E+02 0.514E+01 -.971E+00 0.437E+01 0.539E-03 0.807E-03 0.601E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.831E+00 -.468E+01 0.711E-04 -.394E-03 0.110E-03
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.869E+00 0.470E+01 0.968E-04 -.564E-03 -.176E-03
0.344E+02 -.847E+02 -.333E+02 -.395E+02 0.857E+02 0.378E+02 0.502E+01 -.959E+00 -.443E+01 -.163E-03 0.797E-03 0.303E-03
-.417E+02 0.109E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.530E+01 0.865E+00 -.470E+01 0.624E-04 -.588E-03 -.196E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.528E+01 0.837E+00 0.466E+01 0.675E-04 -.411E-03 0.393E-04
0.162E+02 -.131E+03 -.192E+02 -.165E+02 0.136E+03 0.194E+02 0.224E+00 -.580E+01 -.794E-01 0.689E-03 0.383E-02 -.927E-03
0.231E+02 -.467E+03 -.314E+02 -.244E+02 0.468E+03 0.328E+02 0.103E+01 -.142E+01 -.126E+01 0.138E-02 0.116E-01 -.211E-02
-.211E+03 -.750E+03 -.636E+02 0.252E+03 0.763E+03 0.570E+02 -.416E+02 -.135E+02 0.662E+01 -.106E-02 0.927E-02 -.255E-02
-.167E+02 -.755E+03 0.342E+03 0.224E+02 0.773E+03 -.387E+03 -.555E+01 -.181E+02 0.443E+02 0.212E-02 0.880E-02 0.361E-02
0.480E+02 -.781E+03 -.334E+03 -.590E+02 0.797E+03 0.377E+03 0.111E+02 -.169E+02 -.432E+02 -.152E-03 0.875E-02 -.258E-02
0.199E+03 -.738E+03 0.403E+02 -.238E+03 0.749E+03 -.317E+02 0.383E+02 -.112E+02 -.871E+01 0.152E-03 0.853E-02 0.460E-03
0.113E+03 -.820E+03 -.156E+03 -.116E+03 0.830E+03 0.160E+03 0.365E+01 -.107E+02 -.475E+01 0.812E-02 -.284E-02 -.101E-01
-.174E+03 -.761E+03 0.243E+03 0.179E+03 0.762E+03 -.250E+03 -.538E+01 0.137E+00 0.655E+01 -.721E-02 0.830E-02 0.114E-01
-----------------------------------------------------------------------------------------------
-.784E+02 0.128E+02 0.140E+02 -.568E-13 -.682E-12 0.114E-12 0.784E+02 -.129E+02 -.139E+02 0.717E-02 0.937E-01 -.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50082 7.77700 0.68210 -0.002073 0.000967 0.009581
6.50404 9.75371 4.81873 -0.007976 0.001305 -0.013182
0.75268 7.77489 2.09246 0.000339 -0.002183 -0.011506
0.75485 9.70337 3.44476 -0.003599 -0.007030 0.011612
6.56011 13.71194 4.72830 -0.031266 -0.025958 -0.002066
0.79156 13.60728 3.32788 0.018127 0.002741 0.052356
6.50112 11.60712 0.71079 0.014350 -0.020097 0.004224
6.47340 5.80574 4.79189 0.001906 0.001638 -0.004416
0.75959 11.60638 2.08981 0.009880 -0.000942 -0.004596
0.72544 5.78812 3.40242 0.001636 -0.000069 0.006041
2.60292 16.67494 5.70225 -0.162025 -0.272000 0.270182
6.50237 7.79140 6.11631 0.005276 -0.002057 0.011451
6.50686 9.71543 10.17649 0.001556 -0.009250 -0.013625
0.75446 7.80267 7.51955 0.003062 -0.014420 -0.011266
0.76197 9.78035 8.80294 -0.003909 -0.022482 0.023014
6.50758 13.59608 10.29697 -0.006069 0.028618 -0.070982
0.75427 13.69627 8.92477 0.034167 0.037736 -0.029903
6.51466 11.75154 6.08917 -0.004826 0.001848 0.001831
6.47349 5.78633 10.21699 0.004723 -0.000427 -0.010657
0.76088 11.76321 7.50140 -0.011452 0.081010 0.061346
0.72651 5.80958 8.83090 0.003690 -0.006824 0.005160
2.66830 7.77659 0.68292 0.001865 -0.000695 0.006146
2.67442 9.74360 4.81303 0.000450 0.019947 -0.009701
4.58491 7.77733 2.09115 0.000043 -0.001160 -0.007599
4.59143 9.70634 3.44317 0.000094 -0.023621 0.018043
2.70967 13.66602 4.70380 0.053325 0.251511 0.128853
4.64289 13.63802 3.34584 -0.013053 -0.012870 0.022116
2.68636 11.60481 0.72164 -0.002237 -0.005765 -0.001808
2.64175 5.80048 4.79079 0.003065 -0.000561 -0.006517
4.60064 11.62538 2.11401 0.004162 -0.036981 -0.038935
4.55766 5.79004 3.40157 0.004940 0.001414 0.007401
2.66850 7.78492 6.11585 0.004461 -0.001194 0.010235
2.67784 9.71611 10.18033 -0.001828 -0.001719 -0.004147
4.58545 7.79587 7.51582 0.003651 -0.002419 -0.010650
4.59223 9.76911 8.80241 -0.001304 0.007315 0.012166
2.68010 13.59136 10.30926 -0.064467 0.000025 -0.047395
4.58253 13.67999 8.91240 -0.043156 0.051040 -0.029268
2.68139 11.73124 6.09772 -0.016422 0.072432 -0.002864
2.64150 5.78608 10.21802 0.002039 -0.001651 -0.007657
4.59907 11.75383 7.50197 -0.001244 0.030711 0.017866
4.55722 5.80554 8.83100 0.001764 -0.004344 0.006658
4.60030 16.71569 8.03371 -0.279642 -0.046083 -0.045034
2.72153 15.02347 5.64272 0.118264 0.151015 -0.107457
0.85800 14.92892 2.29230 -0.007583 0.028640 -0.014355
2.55786 4.50301 5.86522 -0.001502 -0.002272 0.000526
0.64043 4.48007 2.34059 -0.003087 -0.004428 -0.001982
2.77054 14.91173 0.50178 0.034023 0.005443 0.023050
0.93308 15.13704 8.17000 -0.483358 0.810015 -0.383357
2.55688 4.48071 0.44563 -0.002435 -0.004969 0.000227
0.64263 4.52232 7.74428 -0.002343 -0.008543 -0.003109
6.52677 15.05600 5.68547 0.030085 0.028433 0.009726
4.70984 14.93137 2.27706 -0.013236 0.017664 0.017480
6.38874 4.51034 5.86861 -0.002441 -0.003778 0.000206
4.47420 4.48225 2.33929 -0.003189 -0.002358 0.000186
6.60699 14.92619 0.47898 -0.018068 0.014880 0.043652
4.54494 15.07192 8.04671 0.046756 -0.094345 0.028244
6.38969 4.48138 0.44509 -0.002760 -0.002820 -0.000349
4.47304 4.51699 7.74610 -0.002030 -0.006251 -0.001926
0.09358 15.03212 1.64048 -0.007190 -0.004687 -0.005157
7.14918 4.42570 6.52055 0.005667 -0.003899 0.001310
1.39914 4.38977 1.68922 0.004983 -0.003820 -0.003635
2.00721 15.03206 1.15257 0.000022 0.001889 -0.004663
0.27550 15.83795 7.89339 0.497217 -0.876713 0.462044
7.14768 4.39249 1.09781 0.004853 -0.004496 -0.000148
1.40425 4.43221 7.09457 0.003955 -0.006038 -0.002760
7.23726 15.73450 5.67227 -0.042210 0.006869 -0.077402
3.93438 15.03835 1.63598 -0.000647 0.000189 0.026634
3.31727 4.41784 6.51792 0.006712 -0.003252 0.000485
5.23227 4.39222 1.68693 0.004469 -0.002287 -0.000765
5.84374 15.03261 1.13567 -0.004082 0.036773 0.004764
3.31575 4.39117 1.09704 0.003823 -0.002734 0.001309
5.23426 4.43041 7.09528 0.005330 -0.006660 -0.002811
3.47442 18.43342 6.94916 -0.022193 -0.510347 0.073332
3.52388 17.35991 6.92347 -0.251276 -0.773178 0.127136
6.15374 17.08024 7.81883 0.040575 -0.004179 0.001076
2.77964 17.21240 4.20876 0.125590 -0.037036 0.132566
4.26001 17.23680 9.50247 0.126726 0.009687 0.179478
1.02170 16.92301 5.99482 -0.166499 0.038298 -0.178280
3.32019 19.99933 7.15590 0.534162 -0.227689 -0.711495
4.36617 19.29662 5.73859 -0.079105 1.379524 0.063711
-----------------------------------------------------------------------------------
total drift: -0.016912 0.006910 0.047183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.8552892383 eV
energy without entropy= -443.8305380511 energy(sigma->0) = -443.84703884
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.166 1.794
6 0.710 0.927 0.153 1.790
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.772
11 0.627 0.940 0.468 2.035
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.712 0.925 0.153 1.790
17 0.705 0.918 0.173 1.795
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.916 0.055 1.697
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.914 0.167 1.784
27 0.711 0.922 0.152 1.785
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.923 0.153 1.788
37 0.703 0.914 0.171 1.789
38 0.725 0.919 0.056 1.700
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.628 0.954 0.485 2.067
43 1.236 2.964 0.005 4.205
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.239 2.946 0.008 4.193
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.192
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.236 2.973 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.137 0.006 0.000 0.143
63 0.138 0.005 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.004 0.000 0.137
74 0.963 2.261 0.008 3.231
75 1.472 3.754 0.005 5.231
76 1.475 3.748 0.006 5.228
77 1.474 3.752 0.006 5.232
78 1.471 3.757 0.005 5.233
79 1.498 3.566 0.001 5.065
80 1.499 3.566 0.001 5.067
--------------------------------------------------
tot 61.80 110.36 5.01 177.17
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 818.192
User time (sec): 816.280
System time (sec): 1.912
Elapsed time (sec): 818.301
Maximum memory used (kb): 1596924.
Average memory used (kb): N/A
Minor page faults: 177120
Major page faults: 0
Voluntary context switches: 8832