./iterations/neb0_image07_iter52_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 19:50:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.342 0.661 0.517- 76 1.61 43 1.66 78 1.67 74 1.75 80 1.87
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.102 0.543 0.825- 48 1.65 36 2.35 16 2.35 20 2.40
18 0.851 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.542 0.433- 43 1.64 27 2.35 6 2.36 38 2.39
27 0.608 0.539 0.309- 52 1.68 26 2.35 30 2.36 5 2.36
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.460 0.195- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.562- 40 2.38 23 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.660 0.745- 77 1.59 75 1.60 56 1.63 74 1.73
43 0.367 0.596 0.516- 26 1.64 11 1.66
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.137 0.603 0.772- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.063 0.622 0.714- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.622 0.521- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.753 0.658- 79 0.97
74 0.448 0.688 0.646- 42 1.73 11 1.75
75 0.792 0.679 0.717- 42 1.60
76 0.296 0.680 0.379- 11 1.61
77 0.548 0.680 0.879- 42 1.59
78 0.138 0.667 0.569- 11 1.67
79 0.433 0.791 0.662- 73 0.97
80 0.564 0.689 0.491- 11 1.87
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849105590 0.307547010 0.062985090
0.849759810 0.385203580 0.444628700
0.099111610 0.307356740 0.192761730
0.099303760 0.383489710 0.317754490
0.857326470 0.541256750 0.437225440
0.104313280 0.538168890 0.307845900
0.850195850 0.458800970 0.065786680
0.845380870 0.229671060 0.442131080
0.100305940 0.458875280 0.193643470
0.095235670 0.228922880 0.313908810
0.341814140 0.660880420 0.517366340
0.849437970 0.307934980 0.564932550
0.849755770 0.384135220 0.939085890
0.099436140 0.308963980 0.694093620
0.100191130 0.387491340 0.812505030
0.850160780 0.537422920 0.949178780
0.102144790 0.542568610 0.825440850
0.851032920 0.463996870 0.562198750
0.845394500 0.228927030 0.942586330
0.100216860 0.466606200 0.692457320
0.095593290 0.229988060 0.814980790
0.349046170 0.307568860 0.062949730
0.349228660 0.386030870 0.444632370
0.599017210 0.307661140 0.192709220
0.599737920 0.383758860 0.318214630
0.356726280 0.541508880 0.432776600
0.607901140 0.539124710 0.308867260
0.351735190 0.458509860 0.067794980
0.345293900 0.229600530 0.441926830
0.602251130 0.459539670 0.195101190
0.595386950 0.229232230 0.313991930
0.348925280 0.308203410 0.564425510
0.350067520 0.384273870 0.939731850
0.598968510 0.308293620 0.693553280
0.599571970 0.386295530 0.812441600
0.349872420 0.536535580 0.951993880
0.598162730 0.539508640 0.824452040
0.350061960 0.465217010 0.562237890
0.345564600 0.228909450 0.942714080
0.600308470 0.464577620 0.691602660
0.595390640 0.229605390 0.814744440
0.597864810 0.659718810 0.744877770
0.366800680 0.595716560 0.515557190
0.111612450 0.589661660 0.210322650
0.334544810 0.178169560 0.540697060
0.084202900 0.177185540 0.216028360
0.364460560 0.588818350 0.046827550
0.137283700 0.602515340 0.772332120
0.334329350 0.177337030 0.041007560
0.084510490 0.179284330 0.714222330
0.862543080 0.592124500 0.533656710
0.614831720 0.590926800 0.212237540
0.834270660 0.178293570 0.541002640
0.584529760 0.177569350 0.215913370
0.861179700 0.589781760 0.044286630
0.597727390 0.595288370 0.745200020
0.834441170 0.177353230 0.040865950
0.584437460 0.178714950 0.714551780
0.011783480 0.593381540 0.150076310
0.933423990 0.175129430 0.601280840
0.183130870 0.173728400 0.155794650
0.263649920 0.593901700 0.105645680
0.063457800 0.621845210 0.714263270
0.933364170 0.173852330 0.101091580
0.183958890 0.175657600 0.654317370
0.941848770 0.622020320 0.520691900
0.513752660 0.594240330 0.152627490
0.433632710 0.174741740 0.600915750
0.683469280 0.174081160 0.155698220
0.761899620 0.594279300 0.104828590
0.433282790 0.173931950 0.101234960
0.683714030 0.175336450 0.654417790
0.435242770 0.753114690 0.657553630
0.447946790 0.687988260 0.646107800
0.792189930 0.679000610 0.717352650
0.296408510 0.679625060 0.379149800
0.547517670 0.680278990 0.879097150
0.137996960 0.667359680 0.568995550
0.432561810 0.791278150 0.662405020
0.563802820 0.689037500 0.490758500
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)
0.84910559 0.30754701 0.06298509
0.84975981 0.38520358 0.44462870
0.09911161 0.30735674 0.19276173
0.09930376 0.38348971 0.31775449
0.85732647 0.54125675 0.43722544
0.10431328 0.53816889 0.30784590
0.85019585 0.45880097 0.06578668
0.84538087 0.22967106 0.44213108
0.10030594 0.45887528 0.19364347
0.09523567 0.22892288 0.31390881
0.34181414 0.66088042 0.51736634
0.84943797 0.30793498 0.56493255
0.84975577 0.38413522 0.93908589
0.09943614 0.30896398 0.69409362
0.10019113 0.38749134 0.81250503
0.85016078 0.53742292 0.94917878
0.10214479 0.54256861 0.82544085
0.85103292 0.46399687 0.56219875
0.84539450 0.22892703 0.94258633
0.10021686 0.46660620 0.69245732
0.09559329 0.22998806 0.81498079
0.34904617 0.30756886 0.06294973
0.34922866 0.38603087 0.44463237
0.59901721 0.30766114 0.19270922
0.59973792 0.38375886 0.31821463
0.35672628 0.54150888 0.43277660
0.60790114 0.53912471 0.30886726
0.35173519 0.45850986 0.06779498
0.34529390 0.22960053 0.44192683
0.60225113 0.45953967 0.19510119
0.59538695 0.22923223 0.31399193
0.34892528 0.30820341 0.56442551
0.35006752 0.38427387 0.93973185
0.59896851 0.30829362 0.69355328
0.59957197 0.38629553 0.81244160
0.34987242 0.53653558 0.95199388
0.59816273 0.53950864 0.82445204
0.35006196 0.46521701 0.56223789
0.34556460 0.22890945 0.94271408
0.60030847 0.46457762 0.69160266
0.59539064 0.22960539 0.81474444
0.59786481 0.65971881 0.74487777
0.36680068 0.59571656 0.51555719
0.11161245 0.58966166 0.21032265
0.33454481 0.17816956 0.54069706
0.08420290 0.17718554 0.21602836
0.36446056 0.58881835 0.04682755
0.13728370 0.60251534 0.77233212
0.33432935 0.17733703 0.04100756
0.08451049 0.17928433 0.71422233
0.86254308 0.59212450 0.53365671
0.61483172 0.59092680 0.21223754
0.83427066 0.17829357 0.54100264
0.58452976 0.17756935 0.21591337
0.86117970 0.58978176 0.04428663
0.59772739 0.59528837 0.74520002
0.83444117 0.17735323 0.04086595
0.58443746 0.17871495 0.71455178
0.01178348 0.59338154 0.15007631
0.93342399 0.17512943 0.60128084
0.18313087 0.17372840 0.15579465
0.26364992 0.59390170 0.10564568
0.06345780 0.62184521 0.71426327
0.93336417 0.17385233 0.10109158
0.18395889 0.17565760 0.65431737
0.94184877 0.62202032 0.52069190
0.51375266 0.59424033 0.15262749
0.43363271 0.17474174 0.60091575
0.68346928 0.17408116 0.15569822
0.76189962 0.59427930 0.10482859
0.43328279 0.17393195 0.10123496
0.68371403 0.17533645 0.65441779
0.43524277 0.75311469 0.65755363
0.44794679 0.68798826 0.64610780
0.79218993 0.67900061 0.71735265
0.29640851 0.67962506 0.37914980
0.54751767 0.68027899 0.87909715
0.13799696 0.66735968 0.56899555
0.43256181 0.79127815 0.66240502
0.56380282 0.68903750 0.49075850
position of ions in cartesian coordinates (Angst):
6.50678105 7.78899708 0.68258580
6.51179440 9.75574291 4.81855683
0.75950218 7.78417827 2.08900899
0.76097464 9.71233709 3.44358802
6.56977847 13.70797670 4.73832577
0.79936310 13.62977294 3.33620606
6.51513582 11.61968513 0.71294736
6.47823814 5.81669520 4.79148947
0.76865445 11.62156712 2.09856463
0.72980046 5.79774664 3.40191139
2.61935594 16.73758969 5.60683354
6.50932811 7.79882289 6.12232093
6.51176344 9.72868541 10.17711795
0.76198908 7.82488355 7.52207302
0.76777465 9.81368318 8.80532826
6.51486707 13.61088036 10.28649723
0.78274574 13.74120113 8.94551711
6.52155037 11.75127753 6.09269403
6.47834259 5.79785175 10.21505313
0.76797182 11.81736194 7.50434002
0.73254094 5.82472361 8.83215872
2.67477571 7.78955046 0.68220259
2.67617414 9.77669502 4.81859660
4.59032878 7.79188756 2.08843992
4.59585165 9.71915364 3.44857468
2.73362916 13.71436220 4.69011254
4.65840723 13.65398023 3.34727480
2.69538193 11.61231242 0.73471182
2.64602169 5.81490894 4.78927596
4.61511063 11.63839359 2.11436232
4.56250974 5.80558130 3.40281218
2.67384931 7.80562120 6.11682600
2.68260241 9.73219689 10.18411839
4.58995559 7.80790588 7.51621722
4.59457996 9.78339785 8.80464085
2.68110734 13.58840741 10.31700520
4.58378082 13.66370372 8.93480112
2.68255981 11.78217904 6.09311820
2.64809609 5.79740651 10.21643759
4.60022384 11.76598572 7.49507784
4.56253801 5.81503203 8.82959733
4.58149783 16.70817053 8.07243406
2.81083029 15.08723674 5.58722731
0.85529737 14.93388913 2.27932124
2.56365033 4.51235791 5.85967462
0.64525524 4.48743642 2.34115550
2.79289772 14.91253130 0.50748233
1.05201872 15.25942400 8.36996399
2.56199924 4.49127309 0.44440959
0.64761234 4.54059080 7.74021309
6.60975388 14.99626351 5.78337652
4.71151695 14.96593032 2.30007340
6.39309949 4.51549861 5.86298627
4.47931000 4.49715687 2.33990933
6.59930616 14.93693081 0.47994572
4.58044476 15.07639232 8.07592637
6.39440613 4.49168337 0.44287493
4.47860270 4.52617057 7.74378342
0.09029799 15.02809956 1.62641599
7.15292138 4.43536297 6.51623680
1.40335017 4.39988020 1.68838713
2.02037570 15.04127323 1.14490970
0.48628347 15.74897616 7.74065677
7.15246297 4.40301888 1.09555574
1.40969537 4.44873951 7.09100746
7.21748131 15.75341103 5.64287350
3.93693801 15.04984945 1.65406379
3.32297082 4.42554426 6.51228022
5.23749344 4.40881427 1.68734209
5.83851298 15.05083641 1.13605469
3.32028935 4.40503535 1.09710958
5.23936898 4.44060600 7.09209574
3.33530887 19.07353326 7.12607965
3.43266105 17.42412827 7.00203822
6.07063065 17.19650525 7.77413718
2.27140805 17.21232019 4.10894496
4.19568266 17.22888176 9.52700438
1.05748450 16.90168473 6.16635271
3.31476441 20.04006868 7.17865543
4.32047739 17.45070153 5.31847746
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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) : 0.2101605E+04 (-0.1160250E+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 = 23578.75810458
-Hartree energ DENC = -37755.88374549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09524993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01594671
eigenvalues EBANDS = -531.46771064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.60519798 eV
energy without entropy = 2101.58925127 energy(sigma->0) = 2101.59988241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239383E+04 (-0.2146715E+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 = 23578.75810458
-Hartree energ DENC = -37755.88374549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09524993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02125257
eigenvalues EBANDS = -2770.85627263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.77805815 eV
energy without entropy = -137.79931072 energy(sigma->0) = -137.78514234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3264299E+03 (-0.3214731E+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 = 23578.75810458
-Hartree energ DENC = -37755.88374549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09524993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03067348
eigenvalues EBANDS = -3097.23421495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.20792653 eV
energy without entropy = -464.17725304 energy(sigma->0) = -464.19770203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1290496E+02 (-0.1285459E+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 = 23578.75810458
-Hartree energ DENC = -37755.88374549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09524993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03053433
eigenvalues EBANDS = -3110.13931489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.11288731 eV
energy without entropy = -477.08235298 energy(sigma->0) = -477.10270920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5035506E+00 (-0.5032990E+00)
number of electron 325.9999844 magnetization
augmentation part 12.2291963 magnetization
Broyden mixing:
rms(total) = 0.42814E+01 rms(broyden)= 0.42780E+01
rms(prec ) = 0.44771E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -37755.88374549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09524993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03057297
eigenvalues EBANDS = -3110.64282690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.61643796 eV
energy without entropy = -477.58586499 energy(sigma->0) = -477.60624697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2892800E+02 (-0.1481385E+02)
number of electron 325.9999831 magnetization
augmentation part 9.3619863 magnetization
Broyden mixing:
rms(total) = 0.27120E+01 rms(broyden)= 0.27097E+01
rms(prec ) = 0.27682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38164.47332864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55672529
PAW double counting = 19883.17134199 -19214.27990565
entropy T*S EENTRO = 0.02817553
eigenvalues EBANDS = -2693.33142738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.68844008 eV
energy without entropy = -448.71661561 energy(sigma->0) = -448.69783192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2815056E+01 (-0.2632610E+01)
number of electron 325.9999839 magnetization
augmentation part 8.8413122 magnetization
Broyden mixing:
rms(total) = 0.12702E+01 rms(broyden)= 0.12699E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
1.0971 1.0971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38206.68520426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30641011
PAW double counting = 26749.55350621 -26080.52018567
entropy T*S EENTRO = -0.01957631
eigenvalues EBANDS = -2652.14831343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87338456 eV
energy without entropy = -445.85380825 energy(sigma->0) = -445.86685913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3173681E+00 (-0.1022291E+01)
number of electron 325.9999868 magnetization
augmentation part 9.4725221 magnetization
Broyden mixing:
rms(total) = 0.97663E+00 rms(broyden)= 0.97260E+00
rms(prec ) = 0.10886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
1.5840 0.7749 0.7749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38211.50623016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.80119369
PAW double counting = 30668.14404536 -29998.31390688
entropy T*S EENTRO = -0.01951427
eigenvalues EBANDS = -2649.93631919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.19075266 eV
energy without entropy = -446.17123839 energy(sigma->0) = -446.18424790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.3970729E+00 (-0.6977163E+00)
number of electron 325.9999832 magnetization
augmentation part 9.0874957 magnetization
Broyden mixing:
rms(total) = 0.65971E+00 rms(broyden)= 0.65407E+00
rms(prec ) = 0.71622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
2.1387 0.8855 0.8855 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38240.73573994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80026661
PAW double counting = 32570.47611987 -31901.12744401
entropy T*S EENTRO = 0.00356509
eigenvalues EBANDS = -2623.64457198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.58782556 eV
energy without entropy = -446.59139064 energy(sigma->0) = -446.58901392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4322748E+00 (-0.1427985E+00)
number of electron 325.9999830 magnetization
augmentation part 9.0075151 magnetization
Broyden mixing:
rms(total) = 0.55956E+00 rms(broyden)= 0.55908E+00
rms(prec ) = 0.62039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
2.2618 0.9826 0.9826 0.5300 0.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38267.02766021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12728280
PAW double counting = 34458.65303671 -33789.45125560
entropy T*S EENTRO = 0.00333123
eigenvalues EBANDS = -2599.10026446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15555076 eV
energy without entropy = -446.15888198 energy(sigma->0) = -446.15666116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.4569765E+00 (-0.4008622E-01)
number of electron 325.9999833 magnetization
augmentation part 9.0510524 magnetization
Broyden mixing:
rms(total) = 0.43139E+00 rms(broyden)= 0.43131E+00
rms(prec ) = 0.49131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
2.3645 1.1310 1.1310 0.6675 0.6675 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38268.51054704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28658983
PAW double counting = 34597.46435324 -33928.02176800
entropy T*S EENTRO = 0.01434379
eigenvalues EBANDS = -2597.57152487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69857426 eV
energy without entropy = -445.71291805 energy(sigma->0) = -445.70335552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3619057E+00 (-0.1496813E+00)
number of electron 325.9999844 magnetization
augmentation part 9.2035226 magnetization
Broyden mixing:
rms(total) = 0.82089E-01 rms(broyden)= 0.76035E-01
rms(prec ) = 0.81642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
2.5130 1.1485 1.1485 0.8535 0.6748 0.6748 0.4724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38270.61668516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32647352
PAW double counting = 34534.16327925 -33864.53342851
entropy T*S EENTRO = -0.03866574
eigenvalues EBANDS = -2595.27762070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33666855 eV
energy without entropy = -445.29800281 energy(sigma->0) = -445.32377997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2777367E-01 (-0.1445628E-01)
number of electron 325.9999841 magnetization
augmentation part 9.1920885 magnetization
Broyden mixing:
rms(total) = 0.68745E-01 rms(broyden)= 0.68707E-01
rms(prec ) = 0.75511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
2.5207 1.1358 1.1358 0.8707 0.6737 0.6737 0.4890 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38273.88043633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61752785
PAW double counting = 34660.15239329 -33990.54700151
entropy T*S EENTRO = -0.02481402
eigenvalues EBANDS = -2592.32209029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36444222 eV
energy without entropy = -445.33962820 energy(sigma->0) = -445.35617088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.9399388E-03 (-0.1076368E-02)
number of electron 325.9999843 magnetization
augmentation part 9.1982100 magnetization
Broyden mixing:
rms(total) = 0.52398E-01 rms(broyden)= 0.52210E-01
rms(prec ) = 0.54827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.5092 1.5692 0.9886 0.9886 0.8498 0.8498 0.6404 0.6404 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38274.46238774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64430875
PAW double counting = 34667.88566810 -33998.27793961
entropy T*S EENTRO = -0.03539598
eigenvalues EBANDS = -2591.75773458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36350228 eV
energy without entropy = -445.32810630 energy(sigma->0) = -445.35170362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.7690213E-02 (-0.1233756E-02)
number of electron 325.9999840 magnetization
augmentation part 9.1651246 magnetization
Broyden mixing:
rms(total) = 0.76056E-01 rms(broyden)= 0.75775E-01
rms(prec ) = 0.87988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
2.6457 2.6226 1.1377 0.9354 0.9354 0.8383 0.8383 0.6388 0.6388 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38275.90453332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75632886
PAW double counting = 34657.93949939 -33988.33710365
entropy T*S EENTRO = -0.01988722
eigenvalues EBANDS = -2590.44547534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37119249 eV
energy without entropy = -445.35130527 energy(sigma->0) = -445.36456342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3102935E-02 (-0.7097077E-03)
number of electron 325.9999843 magnetization
augmentation part 9.1950722 magnetization
Broyden mixing:
rms(total) = 0.19177E-01 rms(broyden)= 0.17710E-01
rms(prec ) = 0.20449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
2.6949 2.3502 1.0438 1.0438 0.9513 0.9513 0.7722 0.7722 0.5977 0.5977
0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38277.07991369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79823390
PAW double counting = 34605.94514864 -33936.30974609
entropy T*S EENTRO = -0.03810586
eigenvalues EBANDS = -2589.32368526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36808956 eV
energy without entropy = -445.32998370 energy(sigma->0) = -445.35538761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1179414E-02 (-0.2058072E-03)
number of electron 325.9999843 magnetization
augmentation part 9.1947340 magnetization
Broyden mixing:
rms(total) = 0.82197E-02 rms(broyden)= 0.82148E-02
rms(prec ) = 0.10344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0749
2.7605 2.4014 0.9853 0.9853 1.0476 1.0476 0.7314 0.7314 0.6016 0.6016
0.4322 0.5726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38277.33077500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81669144
PAW double counting = 34623.76775295 -33954.14016985
entropy T*S EENTRO = -0.03548052
eigenvalues EBANDS = -2589.08726678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36926897 eV
energy without entropy = -445.33378845 energy(sigma->0) = -445.35744213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1355459E-02 (-0.4797234E-04)
number of electron 325.9999843 magnetization
augmentation part 9.1941341 magnetization
Broyden mixing:
rms(total) = 0.96301E-02 rms(broyden)= 0.96142E-02
rms(prec ) = 0.11861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
2.9833 2.3650 1.6532 1.2016 1.0451 1.0451 0.8068 0.8068 0.7808 0.7808
0.6294 0.6294 0.4335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38277.78608331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84092914
PAW double counting = 34628.11738635 -33958.49676142
entropy T*S EENTRO = -0.03662888
eigenvalues EBANDS = -2588.64944509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37062443 eV
energy without entropy = -445.33399555 energy(sigma->0) = -445.35841480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2882108E-02 (-0.5514021E-04)
number of electron 325.9999842 magnetization
augmentation part 9.1873905 magnetization
Broyden mixing:
rms(total) = 0.96482E-02 rms(broyden)= 0.95263E-02
rms(prec ) = 0.11042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
3.0303 2.8913 2.1158 1.0801 1.0801 1.0988 1.0988 0.7924 0.7924 0.6362
0.6362 0.7627 0.7627 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38278.25320088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87394858
PAW double counting = 34639.88869547 -33970.28140222
entropy T*S EENTRO = -0.03273537
eigenvalues EBANDS = -2588.20879091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37350654 eV
energy without entropy = -445.34077117 energy(sigma->0) = -445.36259475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1555783E-02 (-0.3486336E-04)
number of electron 325.9999843 magnetization
augmentation part 9.1918754 magnetization
Broyden mixing:
rms(total) = 0.56356E-02 rms(broyden)= 0.55426E-02
rms(prec ) = 0.65304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
3.4540 2.7187 2.2612 1.2613 1.0906 1.0906 0.7948 0.7948 0.9713 0.7959
0.7959 0.6352 0.6352 0.4332 0.5660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38278.14864048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86503368
PAW double counting = 34635.35607544 -33965.75006333
entropy T*S EENTRO = -0.03580903
eigenvalues EBANDS = -2588.30163739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37506232 eV
energy without entropy = -445.33925329 energy(sigma->0) = -445.36312598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6567169E-03 (-0.1191846E-04)
number of electron 325.9999842 magnetization
augmentation part 9.1913604 magnetization
Broyden mixing:
rms(total) = 0.23034E-02 rms(broyden)= 0.22837E-02
rms(prec ) = 0.26323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
4.1348 2.6082 2.5823 1.3164 1.3164 1.0447 1.0447 0.7974 0.7974 0.9635
0.9635 0.6329 0.6329 0.4332 0.7112 0.7112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38278.04552557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86609243
PAW double counting = 34637.57032079 -33967.96434122
entropy T*S EENTRO = -0.03470254
eigenvalues EBANDS = -2588.40754171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37571904 eV
energy without entropy = -445.34101650 energy(sigma->0) = -445.36415153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5819100E-03 (-0.7892650E-05)
number of electron 325.9999842 magnetization
augmentation part 9.1896539 magnetization
Broyden mixing:
rms(total) = 0.48735E-02 rms(broyden)= 0.48505E-02
rms(prec ) = 0.53746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
4.8709 2.5950 2.5950 1.5718 1.5718 1.0746 1.0746 0.7937 0.7937 0.9406
0.8312 0.8312 0.4332 0.6346 0.6346 0.7294 0.7294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38277.99277972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87082463
PAW double counting = 34642.39785167 -33972.79262883
entropy T*S EENTRO = -0.03376139
eigenvalues EBANDS = -2588.46578610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37630095 eV
energy without entropy = -445.34253956 energy(sigma->0) = -445.36504715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2682379E-03 (-0.5631063E-05)
number of electron 325.9999843 magnetization
augmentation part 9.1926343 magnetization
Broyden mixing:
rms(total) = 0.45192E-02 rms(broyden)= 0.44635E-02
rms(prec ) = 0.52151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
6.1450 2.9226 2.5486 1.9625 1.2374 1.2374 0.7951 0.7951 0.9564 0.9564
1.0203 0.9601 0.9601 0.4332 0.6348 0.6348 0.6916 0.6916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38277.79468365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86285663
PAW double counting = 34638.66083476 -33969.05130328
entropy T*S EENTRO = -0.03561767
eigenvalues EBANDS = -2588.65863477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37656919 eV
energy without entropy = -445.34095152 energy(sigma->0) = -445.36469663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1025176E-03 (-0.2991765E-05)
number of electron 325.9999842 magnetization
augmentation part 9.1913263 magnetization
Broyden mixing:
rms(total) = 0.10255E-02 rms(broyden)= 0.97255E-03
rms(prec ) = 0.10148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
6.8007 3.0461 2.6790 2.3165 1.2829 1.2829 1.2414 1.0600 1.0600 0.7931
0.7931 0.9627 0.8539 0.8539 0.4332 0.6343 0.6343 0.6698 0.6698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38277.65475244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85951042
PAW double counting = 34636.58744140 -33966.97676297
entropy T*S EENTRO = -0.03452831
eigenvalues EBANDS = -2588.79755859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37667171 eV
energy without entropy = -445.34214339 energy(sigma->0) = -445.36516227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.5998821E-04 (-0.1413540E-05)
number of electron 325.9999842 magnetization
augmentation part 9.1918784 magnetization
Broyden mixing:
rms(total) = 0.74862E-03 rms(broyden)= 0.74797E-03
rms(prec ) = 0.80390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
7.0579 3.1052 2.7448 2.3770 1.3283 1.3283 1.4399 1.0448 1.0448 0.7933
0.7933 0.8528 0.8528 0.4332 0.6347 0.6347 0.8706 0.8706 0.7010 0.7010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38277.50995196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85483682
PAW double counting = 34633.25952900 -33963.64663136
entropy T*S EENTRO = -0.03462399
eigenvalues EBANDS = -2588.93986899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37673169 eV
energy without entropy = -445.34210770 energy(sigma->0) = -445.36519036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1715913E-04 (-0.3660153E-06)
number of electron 325.9999842 magnetization
augmentation part 9.1917185 magnetization
Broyden mixing:
rms(total) = 0.52608E-03 rms(broyden)= 0.52317E-03
rms(prec ) = 0.55212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
7.1285 2.9642 2.9642 2.4260 1.7685 1.2830 1.2830 1.0638 1.0638 0.7941
0.7941 1.0512 0.8961 0.8961 0.4332 0.6346 0.6346 0.7568 0.7568 0.6764
0.6764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38277.48256700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85561156
PAW double counting = 34633.31715886 -33963.70466356
entropy T*S EENTRO = -0.03450080
eigenvalues EBANDS = -2588.96776671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37674885 eV
energy without entropy = -445.34224806 energy(sigma->0) = -445.36524859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9491370E-05 (-0.1909883E-06)
number of electron 325.9999842 magnetization
augmentation part 9.1917185 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.75810458
-Hartree energ DENC = -38277.47925683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85698999
PAW double counting = 34634.12359734 -33964.51158900
entropy T*S EENTRO = -0.03449354
eigenvalues EBANDS = -2588.97198510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37675834 eV
energy without entropy = -445.34226481 energy(sigma->0) = -445.36526050
--------------------------------------------------------------------------------------------------------
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)
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6 -89.8509 7 -89.5663 8 -90.0580 9 -89.5747 10 -90.0510
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51 -76.4381 52 -76.6268 53 -76.8382 54 -76.8448 55 -76.6240
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76 -80.1218 77 -80.7054 78 -80.4267 79 -78.1717 80 -80.3933
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29704.12560-35393.75925 29268.32579 116.38328 32.19153 82.03922
Hartree 34106.18391-29044.65906 33215.88498 46.28334 38.67355 64.49704
E(xc) -1328.15066 -1329.62453 -1327.43409 0.30697 -0.06501 -0.00773
Local -68068.67414 60170.08486-66706.33846 -161.45983 -76.70292 -151.15005
n-local 894.61388 905.81817 909.50152 -0.71879 -0.16246 1.53167
augment -23.15562 -20.12592 -24.39921 -0.35121 0.20833 1.05650
Kinetic 4566.35019 4547.56875 4502.33040 -2.13541 5.31947 0.66035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1501791 -20.1403232 -17.5724241 -1.6916491 -0.5375181 -1.3730019
in kB -3.1614288 -15.3420361 -13.3859205 -1.2886259 -0.4094583 -1.0458941
external PRESSURE = -10.6297951 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.238E+03 -.797E+03 0.258E+03 0.261E+03 0.809E+03 -.268E+03 -.234E+02 -.121E+02 0.956E+01 -.521E-02 0.673E-04 0.930E-02
-----------------------------------------------------------------------------------------------
-.671E+02 0.571E+02 0.354E+02 0.000E+00 -.261E-11 0.000E+00 0.671E+02 -.571E+02 -.353E+02 -.127E-02 0.418E-01 0.471E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50678 7.78900 0.68259 0.003435 0.005250 -0.006467
6.51179 9.75574 4.81856 -0.006611 0.004658 0.010658
0.75950 7.78418 2.08901 0.004373 0.003487 0.017496
0.76097 9.71234 3.44359 0.006838 0.006726 0.017833
6.56978 13.70798 4.73833 0.027657 0.008851 0.067101
0.79936 13.62977 3.33621 0.025248 -0.008336 -0.031172
6.51514 11.61969 0.71295 0.022946 0.020143 -0.034206
6.47824 5.81670 4.79149 0.002478 0.003477 0.003640
0.76865 11.62157 2.09856 -0.002513 -0.003950 0.013765
0.72980 5.79775 3.40191 0.003377 0.004517 0.001727
2.61936 16.73759 5.60683 0.245166 0.181423 0.105801
6.50933 7.79882 6.12232 0.003114 -0.001019 -0.006662
6.51176 9.72869 10.17712 0.019373 0.008838 0.001282
0.76199 7.82488 7.52207 0.006600 0.010041 0.011704
0.76777 9.81368 8.80533 -0.002561 0.009301 -0.031300
6.51487 13.61088 10.28650 0.021019 0.008127 0.009319
0.78275 13.74120 8.94552 0.023170 -0.062128 0.035427
6.52155 11.75128 6.09269 -0.001867 0.007226 -0.018426
6.47834 5.79785 10.21505 0.003508 0.001876 0.002566
0.76797 11.81736 7.50434 -0.002702 -0.006283 0.039105
0.73254 5.82472 8.83216 0.003625 0.017014 -0.010146
2.67478 7.78955 0.68220 0.000765 -0.010479 -0.007514
2.67617 9.77670 4.81860 0.011009 -0.002303 0.004398
4.59033 7.79189 2.08844 -0.001333 0.014312 0.025159
4.59585 9.71915 3.44857 0.000076 0.018908 0.008694
2.73363 13.71436 4.69011 0.007381 -0.004265 0.025635
4.65841 13.65398 3.34727 0.015711 -0.027059 -0.018405
2.69538 11.61231 0.73471 0.013348 -0.019008 0.010114
2.64602 5.81491 4.78928 -0.001875 0.023602 0.008004
4.61511 11.63839 2.11436 0.034868 -0.018781 -0.015359
4.56251 5.80558 3.40281 -0.000435 0.003435 -0.001506
2.67385 7.80562 6.11683 -0.001966 0.009303 -0.018894
2.68260 9.73220 10.18412 -0.011298 -0.010977 -0.003652
4.58996 7.80791 7.51622 -0.003043 0.000103 0.003561
4.59458 9.78340 8.80464 0.008186 0.006652 -0.012987
2.68111 13.58841 10.31701 0.054544 -0.013986 0.053356
4.58378 13.66370 8.93480 0.027898 0.079511 -0.056382
2.68256 11.78218 6.09312 -0.007346 -0.019973 -0.003729
2.64810 5.79741 10.21644 -0.001150 -0.000860 0.003182
4.60022 11.76599 7.49508 -0.003873 -0.004932 0.038240
4.56254 5.81503 8.82960 0.000517 0.004303 -0.003895
4.58150 16.70817 8.07243 -0.108490 0.026361 0.010769
2.81083 15.08724 5.58723 -0.004270 0.355184 -0.011997
0.85530 14.93389 2.27932 -0.012184 0.006651 -0.003245
2.56365 4.51236 5.85967 0.001695 0.018239 0.007678
0.64526 4.48744 2.34116 0.003201 0.002800 -0.002655
2.79290 14.91253 0.50748 0.006683 -0.001103 0.044598
1.05202 15.25942 8.36996 -0.054317 -0.071000 -0.152827
2.56200 4.49127 0.44441 0.001901 -0.002188 0.005114
0.64761 4.54059 7.74021 0.002796 0.003704 -0.002190
6.60975 14.99626 5.78338 0.053989 -0.051114 0.007886
4.71152 14.96593 2.30007 0.013055 -0.005092 -0.018935
6.39310 4.51550 5.86299 0.003106 -0.002455 0.003873
4.47931 4.49716 2.33991 0.003063 -0.002909 -0.003302
6.59931 14.93693 0.47995 -0.017841 0.023018 0.018466
4.58044 15.07639 8.07593 -0.012138 0.067983 0.024205
6.39441 4.49168 0.44287 0.001370 -0.003618 0.003773
4.47860 4.52617 7.74378 0.003239 -0.004666 -0.003218
0.09030 15.02810 1.62642 -0.018901 0.001875 -0.007314
7.15292 4.43536 6.51624 -0.000093 -0.003172 -0.001037
1.40335 4.39988 1.68839 0.000112 -0.001618 0.001959
2.02038 15.04127 1.14491 -0.004326 0.014346 0.003880
0.48628 15.74898 7.74066 0.028115 0.004091 0.046209
7.15246 4.40302 1.09556 0.000004 -0.002982 -0.001607
1.40970 4.44874 7.09101 -0.000592 0.002548 0.003105
7.21748 15.75341 5.64287 -0.038451 0.068681 -0.068528
3.93694 15.04985 1.65406 0.004260 0.015297 -0.004510
3.32297 4.42554 6.51228 0.001003 0.005798 -0.002417
5.23749 4.40881 1.68734 -0.000627 -0.003720 0.000221
5.83851 15.05084 1.13605 -0.006209 0.007261 0.000858
3.32029 4.40504 1.09711 0.000180 -0.003421 -0.000636
5.23937 4.44061 7.09210 0.002167 -0.004423 0.000748
3.33531 19.07353 7.12608 -0.014579 0.013275 0.036357
3.43266 17.42413 7.00204 -0.304450 -0.165104 0.337108
6.07063 17.19651 7.77414 -0.055713 -0.016999 -0.032933
2.27141 17.21232 4.10894 -0.093423 0.000213 -0.033819
4.19568 17.22888 9.52700 0.013517 -0.039266 0.127357
1.05748 16.90168 6.16635 0.056960 -0.138333 -0.103410
3.31476 20.04007 7.17866 -0.028444 0.204357 0.023516
4.32048 17.45070 5.31848 0.026976 -0.565241 -0.490170
-----------------------------------------------------------------------------------
total drift: 0.041394 0.019091 0.060536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3767583446 eV
energy without entropy= -445.3422648090 energy(sigma->0) = -445.36526050
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.162 1.789
6 0.710 0.926 0.153 1.788
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.597 0.893 0.462 1.952
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.724 0.917 0.059 1.700
16 0.712 0.926 0.152 1.790
17 0.706 0.923 0.169 1.798
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.707
23 0.724 0.922 0.060 1.706
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.717
26 0.704 0.920 0.171 1.796
27 0.711 0.925 0.153 1.788
28 0.726 0.943 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.924 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.711 0.933 0.153 1.797
37 0.705 0.916 0.165 1.785
38 0.725 0.918 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.699
41 0.706 0.915 0.149 1.770
42 0.627 0.953 0.486 2.066
43 1.237 2.965 0.005 4.207
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.942 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.971 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.007 0.001 0.143
74 1.033 2.007 0.008 3.047
75 1.474 3.750 0.006 5.229
76 1.474 3.751 0.006 5.231
77 1.475 3.748 0.006 5.229
78 1.471 3.751 0.004 5.226
79 1.471 3.748 0.007 5.226
80 1.492 3.648 0.004 5.143
--------------------------------------------------
tot 61.83 110.31 5.00 177.13
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 758.893
User time (sec): 757.214
System time (sec): 1.680
Elapsed time (sec): 758.977
Maximum memory used (kb): 1590444.
Average memory used (kb): N/A
Minor page faults: 166473
Major page faults: 0
Voluntary context switches: 8035