iterations/neb0_image07_iter15_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 11:22:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.859 0.542 0.438- 51 1.65 6 2.35 27 2.37 18 2.39
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.35 26 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.660 0.520- 76 1.59 78 1.67 43 1.70 74 1.73 80 2.02
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.102 0.541 0.824- 48 1.63 16 2.36 36 2.37 20 2.40
18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.690- 18 2.37 38 2.37 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.351 0.540 0.434- 43 1.65 6 2.35 27 2.36 38 2.39
27 0.607 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.198- 25 2.33 7 2.37 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.37
37 0.600 0.541 0.822- 56 1.63 36 2.37 16 2.37 40 2.39
38 0.351 0.463 0.562- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.71
43 0.344 0.593 0.523- 26 1.65 11 1.70
44 0.113 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.02 36 1.68
48 0.116 0.602 0.775- 63 0.99 17 1.63
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.864 0.592 0.535- 66 0.99 5 1.65
52 0.616 0.591 0.210- 67 1.02 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.594 0.596 0.743- 37 1.63 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.081 0.627 0.709- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.621 0.530- 51 0.99
67 0.514 0.595 0.150- 52 1.02
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.442 0.749 0.648- 79 1.03
74 0.453 0.687 0.643- 42 1.71 11 1.73
75 0.797 0.679 0.720- 42 1.60
76 0.295 0.679 0.384- 11 1.59
77 0.544 0.681 0.878- 42 1.60
78 0.135 0.666 0.577- 11 1.67
79 0.435 0.789 0.662- 73 1.03
80 0.570 0.694 0.483- 11 2.02
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)
0.849117440 0.307699410 0.062753350
0.849729660 0.385280850 0.444477620
0.099035590 0.307455960 0.192460170
0.099183630 0.383478020 0.317583050
0.859182240 0.542351600 0.437687230
0.102790870 0.537615610 0.305869710
0.847279150 0.459013530 0.066423340
0.845470490 0.229788830 0.442086900
0.099292540 0.458549490 0.192094440
0.095264740 0.229034940 0.313878360
0.337817120 0.659806280 0.520454480
0.849658000 0.308066940 0.564979530
0.849319870 0.384414190 0.939078500
0.099321410 0.309134720 0.694314140
0.100261390 0.387581800 0.812798440
0.851142360 0.537310740 0.949641900
0.101706300 0.541265030 0.823835630
0.851019580 0.464261020 0.560887580
0.845501640 0.229026600 0.942509660
0.100469800 0.465595610 0.690483900
0.095620620 0.230146630 0.815003540
0.349144470 0.307715450 0.062885930
0.349809250 0.384715720 0.443548680
0.599197940 0.307898850 0.192401040
0.600265150 0.383995270 0.317805040
0.351120000 0.539761140 0.433669260
0.606847440 0.540886250 0.311663540
0.353135380 0.458822060 0.068311590
0.345224580 0.229466020 0.441925730
0.601478980 0.460721220 0.198440370
0.595412350 0.229404140 0.314048560
0.348742750 0.307724670 0.564877090
0.350779880 0.384501580 0.939617910
0.599135400 0.308443470 0.693311960
0.599952030 0.386532890 0.812117380
0.352366600 0.537027200 0.951764540
0.600139590 0.540695770 0.821935320
0.351082430 0.463156160 0.561806170
0.345602830 0.229037380 0.942646490
0.601092400 0.464773260 0.690919890
0.595475670 0.229781520 0.814839950
0.601064470 0.660335970 0.744627580
0.343896060 0.592578670 0.522805770
0.112765300 0.589572010 0.209902540
0.334437860 0.177995710 0.540585560
0.084166750 0.177298770 0.215967380
0.363242890 0.589311170 0.046403820
0.115611500 0.601989880 0.775418300
0.334389520 0.177503800 0.041068850
0.084576830 0.179498490 0.714107160
0.864230550 0.592445340 0.534847270
0.615814940 0.590936010 0.210225150
0.834221860 0.178421240 0.541006330
0.584577910 0.177747580 0.215893900
0.862421180 0.589922850 0.043513490
0.593784050 0.595556270 0.742740490
0.834456840 0.177498540 0.040938420
0.584342470 0.178942500 0.714459810
0.012796020 0.593986310 0.149727670
0.933430300 0.175172080 0.601213500
0.183183880 0.173787160 0.155830970
0.262809850 0.593871590 0.106595240
0.080715270 0.626929210 0.709494140
0.933438140 0.173955270 0.101115620
0.184084620 0.175784350 0.654272660
0.950153800 0.621338310 0.530257730
0.514482980 0.594867610 0.150496290
0.433474670 0.174669730 0.600873330
0.683563150 0.174174420 0.155738440
0.763093840 0.593964450 0.105134160
0.433443020 0.174039800 0.101198150
0.683697940 0.175493700 0.654406510
0.442357160 0.748654310 0.647894900
0.453226790 0.686526910 0.642870160
0.797432570 0.679231390 0.720308570
0.294775520 0.679385360 0.384024550
0.544136800 0.680828480 0.878312280
0.135177760 0.665588290 0.576632880
0.434718250 0.788836980 0.662078760
0.569659820 0.693856020 0.483425090
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)
0.84911744 0.30769941 0.06275335
0.84972966 0.38528085 0.44447762
0.09903559 0.30745596 0.19246017
0.09918363 0.38347802 0.31758305
0.85918224 0.54235160 0.43768723
0.10279087 0.53761561 0.30586971
0.84727915 0.45901353 0.06642334
0.84547049 0.22978883 0.44208690
0.09929254 0.45854949 0.19209444
0.09526474 0.22903494 0.31387836
0.33781712 0.65980628 0.52045448
0.84965800 0.30806694 0.56497953
0.84931987 0.38441419 0.93907850
0.09932141 0.30913472 0.69431414
0.10026139 0.38758180 0.81279844
0.85114236 0.53731074 0.94964190
0.10170630 0.54126503 0.82383563
0.85101958 0.46426102 0.56088758
0.84550164 0.22902660 0.94250966
0.10046980 0.46559561 0.69048390
0.09562062 0.23014663 0.81500354
0.34914447 0.30771545 0.06288593
0.34980925 0.38471572 0.44354868
0.59919794 0.30789885 0.19240104
0.60026515 0.38399527 0.31780504
0.35112000 0.53976114 0.43366926
0.60684744 0.54088625 0.31166354
0.35313538 0.45882206 0.06831159
0.34522458 0.22946602 0.44192573
0.60147898 0.46072122 0.19844037
0.59541235 0.22940414 0.31404856
0.34874275 0.30772467 0.56487709
0.35077988 0.38450158 0.93961791
0.59913540 0.30844347 0.69331196
0.59995203 0.38653289 0.81211738
0.35236660 0.53702720 0.95176454
0.60013959 0.54069577 0.82193532
0.35108243 0.46315616 0.56180617
0.34560283 0.22903738 0.94264649
0.60109240 0.46477326 0.69091989
0.59547567 0.22978152 0.81483995
0.60106447 0.66033597 0.74462758
0.34389606 0.59257867 0.52280577
0.11276530 0.58957201 0.20990254
0.33443786 0.17799571 0.54058556
0.08416675 0.17729877 0.21596738
0.36324289 0.58931117 0.04640382
0.11561150 0.60198988 0.77541830
0.33438952 0.17750380 0.04106885
0.08457683 0.17949849 0.71410716
0.86423055 0.59244534 0.53484727
0.61581494 0.59093601 0.21022515
0.83422186 0.17842124 0.54100633
0.58457791 0.17774758 0.21589390
0.86242118 0.58992285 0.04351349
0.59378405 0.59555627 0.74274049
0.83445684 0.17749854 0.04093842
0.58434247 0.17894250 0.71445981
0.01279602 0.59398631 0.14972767
0.93343030 0.17517208 0.60121350
0.18318388 0.17378716 0.15583097
0.26280985 0.59387159 0.10659524
0.08071527 0.62692921 0.70949414
0.93343814 0.17395527 0.10111562
0.18408462 0.17578435 0.65427266
0.95015380 0.62133831 0.53025773
0.51448298 0.59486761 0.15049629
0.43347467 0.17466973 0.60087333
0.68356315 0.17417442 0.15573844
0.76309384 0.59396445 0.10513416
0.43344302 0.17403980 0.10119815
0.68369794 0.17549370 0.65440651
0.44235716 0.74865431 0.64789490
0.45322679 0.68652691 0.64287016
0.79743257 0.67923139 0.72030857
0.29477552 0.67938536 0.38402455
0.54413680 0.68082848 0.87831228
0.13517776 0.66558829 0.57663288
0.43471825 0.78883698 0.66207876
0.56965982 0.69385602 0.48342509
position of ions in cartesian coordinates (Angst):
6.50687185 7.79285680 0.68007437
6.51156336 9.75769986 4.81691953
0.75891963 7.78669113 2.08574090
0.76005408 9.71204103 3.44173008
6.58399942 13.73570509 4.74333031
0.78769672 13.61576046 3.31478957
6.49278485 11.62506846 0.71984701
6.47892491 5.81967787 4.79101068
0.76088866 11.61331609 2.08177739
0.73002323 5.80058470 3.40158140
2.58872637 16.71038581 5.64030052
6.51101422 7.80216494 6.12283006
6.50842310 9.73575066 10.17703786
0.76110990 7.82920775 7.52446286
0.76831306 9.81597418 8.80850802
6.52238902 13.60803926 10.29151618
0.77938555 13.70818640 8.92812092
6.52144814 11.75796744 6.07848454
6.47916362 5.80037348 10.21422224
0.76991012 11.79176754 7.48295355
0.73275037 5.82873958 8.83240526
2.67552899 7.79326303 0.68151117
2.68062326 9.74338727 4.80685237
4.59171373 7.79790785 2.08510009
4.59989187 9.72514101 3.44413585
2.69066767 13.67009858 4.69978652
4.65033262 13.69859334 3.37757882
2.70611173 11.62021926 0.74031046
2.64549048 5.81150232 4.78926404
4.60919357 11.66831776 2.15054988
4.56270438 5.80993513 3.40342590
2.67245057 7.79349654 6.12171989
2.68806130 9.73796392 10.18288359
4.59123448 7.81170101 7.51360197
4.59749240 9.78940928 8.80112720
2.70022049 13.60085827 10.31451978
4.59892969 13.69376921 8.90752677
2.69037977 11.72998554 6.08843953
2.64838905 5.80064649 10.21570510
4.60623117 11.77094054 7.48767849
4.56318961 5.81949273 8.83063240
4.60601714 16.72380084 8.06972269
2.63530990 15.00776591 5.66578206
0.86413177 14.93161864 2.27476840
2.56283076 4.50795495 5.85846627
0.64497822 4.49030411 2.34049465
2.78356659 14.92501255 0.50289026
0.88594249 15.24611610 8.40340973
2.56246033 4.49549674 0.44507381
0.64812071 4.54601466 7.73896496
6.62268513 15.00438917 5.79627893
4.71905147 14.96616358 2.27826461
6.39272554 4.51873201 5.86302626
4.47967898 4.50167076 2.33969833
6.60881974 14.94050408 0.47156700
4.55022655 15.08317721 8.04927180
6.39452621 4.49536352 0.44366030
4.47787478 4.53193354 7.74278672
0.09805718 15.04341608 1.62263769
7.15296973 4.43644313 6.51550702
1.40375639 4.40136837 1.68878074
2.01393816 15.04051066 1.15520033
0.61852919 15.87773456 7.68897246
7.15302981 4.40562596 1.09581626
1.41065885 4.45194960 7.09052293
7.28112358 15.73613831 5.74654089
3.94253452 15.06573606 1.63096742
3.32175974 4.42372052 6.51182050
5.23821277 4.41117620 1.68777797
5.84766441 15.04286245 1.13936623
3.32151721 4.40776678 1.09671066
5.23924568 4.44458854 7.09197349
3.38982715 18.96056879 7.02140548
3.47312221 17.38711783 6.96695107
6.11080553 17.20235003 7.80617125
2.25889429 17.20624950 4.16177389
4.16977471 17.24279825 9.51849854
1.03588069 16.85682215 6.24912045
3.33128942 19.97824312 7.17511966
4.36536017 17.57273633 5.23900339
--------------------------------------------------------------------------------------------------------
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 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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 2366
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098939E+04 (-0.1159957E+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 = 23590.00929069
-Hartree energ DENC = -37773.43008991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.87777225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01568712
eigenvalues EBANDS = -527.62121949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.93879356 eV
energy without entropy = 2098.92310644 energy(sigma->0) = 2098.93356452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237728E+04 (-0.2152331E+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 = 23590.00929069
-Hartree energ DENC = -37773.43008991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.87777225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01315233
eigenvalues EBANDS = -2765.32019195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.78901836 eV
energy without entropy = -138.77586603 energy(sigma->0) = -138.78463425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3254197E+03 (-0.3208899E+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 = 23590.00929069
-Hartree energ DENC = -37773.43008991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.87777225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03014929
eigenvalues EBANDS = -3090.72284658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.20866994 eV
energy without entropy = -464.17852065 energy(sigma->0) = -464.19862018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1283470E+02 (-0.1278731E+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 = 23590.00929069
-Hartree energ DENC = -37773.43008991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.87777225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03044271
eigenvalues EBANDS = -3103.55725515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.04337193 eV
energy without entropy = -477.01292922 energy(sigma->0) = -477.03322436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4737328E+00 (-0.4734361E+00)
number of electron 325.9999802 magnetization
augmentation part 12.2185072 magnetization
Broyden mixing:
rms(total) = 0.42699E+01 rms(broyden)= 0.42666E+01
rms(prec ) = 0.44626E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -37773.43008991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.87777225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03047116
eigenvalues EBANDS = -3104.03095953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.51710476 eV
energy without entropy = -477.48663361 energy(sigma->0) = -477.50694771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2946806E+02 (-0.1472174E+02)
number of electron 325.9999827 magnetization
augmentation part 9.3256031 magnetization
Broyden mixing:
rms(total) = 0.27130E+01 rms(broyden)= 0.27104E+01
rms(prec ) = 0.27671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38178.17951336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28358330
PAW double counting = 19856.28715831 -19187.37899735
entropy T*S EENTRO = 0.01813628
eigenvalues EBANDS = -2689.97057816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.04904607 eV
energy without entropy = -448.06718235 energy(sigma->0) = -448.05509150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2513590E+01 (-0.2510044E+01)
number of electron 325.9999835 magnetization
augmentation part 9.0238407 magnetization
Broyden mixing:
rms(total) = 0.12504E+01 rms(broyden)= 0.12492E+01
rms(prec ) = 0.12887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0339
0.9056 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38217.65282937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.83214247
PAW double counting = 26678.66710545 -26009.47977282
entropy T*S EENTRO = -0.06958497
eigenvalues EBANDS = -2651.72368217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53545652 eV
energy without entropy = -445.46587155 energy(sigma->0) = -445.51226153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.6990944E+00 (-0.1524941E+01)
number of electron 325.9999832 magnetization
augmentation part 8.9628888 magnetization
Broyden mixing:
rms(total) = 0.85923E+00 rms(broyden)= 0.85676E+00
rms(prec ) = 0.91651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
1.3260 1.2679 0.5741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38226.75371596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.39638568
PAW double counting = 30738.03269976 -30068.58834705
entropy T*S EENTRO = 0.00359870
eigenvalues EBANDS = -2646.21633695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23455094 eV
energy without entropy = -446.23814963 energy(sigma->0) = -446.23575050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1241181E+01 (-0.2800625E+00)
number of electron 325.9999831 magnetization
augmentation part 9.3363387 magnetization
Broyden mixing:
rms(total) = 0.41689E+00 rms(broyden)= 0.41267E+00
rms(prec ) = 0.46091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
2.3067 0.9707 0.9707 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38241.99045792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.72350807
PAW double counting = 32609.48939662 -31939.77521350
entropy T*S EENTRO = -0.06797620
eigenvalues EBANDS = -2631.26379223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99337026 eV
energy without entropy = -444.92539406 energy(sigma->0) = -444.97071153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2098650E+00 (-0.3223011E+00)
number of electron 325.9999832 magnetization
augmentation part 9.0749108 magnetization
Broyden mixing:
rms(total) = 0.44707E+00 rms(broyden)= 0.44321E+00
rms(prec ) = 0.50725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
2.3881 1.0694 1.0694 0.8195 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38275.69035313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82149666
PAW double counting = 34775.00811837 -34105.51453837
entropy T*S EENTRO = 0.02126545
eigenvalues EBANDS = -2600.74038917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20323530 eV
energy without entropy = -445.22450074 energy(sigma->0) = -445.21032378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2524586E+00 (-0.2539469E+00)
number of electron 325.9999832 magnetization
augmentation part 9.2449677 magnetization
Broyden mixing:
rms(total) = 0.26885E+00 rms(broyden)= 0.26377E+00
rms(prec ) = 0.29909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
2.4054 1.0656 0.9952 0.9952 0.6142 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38282.71445522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18339265
PAW double counting = 34842.00528760 -34172.47969142
entropy T*S EENTRO = -0.06939169
eigenvalues EBANDS = -2593.76708352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95077670 eV
energy without entropy = -444.88138501 energy(sigma->0) = -444.92764613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8586977E-02 (-0.5406707E-01)
number of electron 325.9999833 magnetization
augmentation part 9.1143933 magnetization
Broyden mixing:
rms(total) = 0.17332E+00 rms(broyden)= 0.17077E+00
rms(prec ) = 0.19431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
2.3917 1.4311 0.8493 0.8493 0.9232 0.5957 0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38281.93615376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28295866
PAW double counting = 34819.05119206 -34149.50203935
entropy T*S EENTRO = -0.01921438
eigenvalues EBANDS = -2594.72727181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95936367 eV
energy without entropy = -444.94014929 energy(sigma->0) = -444.95295888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2153932E-01 (-0.4667189E-02)
number of electron 325.9999832 magnetization
augmentation part 9.1856246 magnetization
Broyden mixing:
rms(total) = 0.62536E-01 rms(broyden)= 0.60987E-01
rms(prec ) = 0.67107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
2.5603 2.5603 0.8706 0.8706 0.8561 0.8561 0.5297 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38281.98158853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24849875
PAW double counting = 34707.48132187 -34037.86778388
entropy T*S EENTRO = -0.05430587
eigenvalues EBANDS = -2594.65513158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93782435 eV
energy without entropy = -444.88351848 energy(sigma->0) = -444.91972240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1136646E-01 (-0.2025291E-02)
number of electron 325.9999832 magnetization
augmentation part 9.2070595 magnetization
Broyden mixing:
rms(total) = 0.87318E-01 rms(broyden)= 0.87054E-01
rms(prec ) = 0.99989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
2.7925 2.4912 0.9030 0.9030 0.9420 0.9420 0.5962 0.5962 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38282.64230922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30681374
PAW double counting = 34509.15534066 -33839.48803705
entropy T*S EENTRO = -0.06038605
eigenvalues EBANDS = -2594.11177779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94919081 eV
energy without entropy = -444.88880476 energy(sigma->0) = -444.92906213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.4139083E-02 (-0.6713509E-03)
number of electron 325.9999832 magnetization
augmentation part 9.1777854 magnetization
Broyden mixing:
rms(total) = 0.14780E-01 rms(broyden)= 0.12666E-01
rms(prec ) = 0.15269E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
2.8570 2.5314 0.9328 0.9328 0.9495 0.9495 0.7107 0.7107 0.5871 0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38283.44038042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38581295
PAW double counting = 34512.39650672 -33842.74053313
entropy T*S EENTRO = -0.04586299
eigenvalues EBANDS = -2593.39175976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94505173 eV
energy without entropy = -444.89918874 energy(sigma->0) = -444.92976407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3202882E-02 (-0.1952957E-03)
number of electron 325.9999832 magnetization
augmentation part 9.1901203 magnetization
Broyden mixing:
rms(total) = 0.28300E-01 rms(broyden)= 0.28229E-01
rms(prec ) = 0.33243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
2.8712 2.4798 1.3396 0.9204 0.9204 0.9601 0.9601 0.7480 0.6280 0.6280
0.3264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38283.51533571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39185465
PAW double counting = 34500.99778249 -33831.33934961
entropy T*S EENTRO = -0.05208943
eigenvalues EBANDS = -2593.32228190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94825461 eV
energy without entropy = -444.89616518 energy(sigma->0) = -444.93089147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1096267E-02 (-0.8313182E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1755708 magnetization
Broyden mixing:
rms(total) = 0.14025E-01 rms(broyden)= 0.13536E-01
rms(prec ) = 0.16028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.9455 2.3475 2.3475 0.9444 0.9444 0.9879 0.9879 0.8284 0.8284 0.5726
0.5726 0.3264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38283.62055256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41781390
PAW double counting = 34508.83134736 -33839.18400471
entropy T*S EENTRO = -0.04474164
eigenvalues EBANDS = -2593.24037813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94935088 eV
energy without entropy = -444.90460924 energy(sigma->0) = -444.93443700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2681930E-02 (-0.5657772E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1787723 magnetization
Broyden mixing:
rms(total) = 0.32395E-02 rms(broyden)= 0.32233E-02
rms(prec ) = 0.49038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
3.0224 2.5046 2.5046 0.9694 0.9694 0.9882 0.9882 0.8806 0.8806 0.3264
0.7598 0.5849 0.5849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38283.34741638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42138344
PAW double counting = 34502.08373650 -33832.43928617
entropy T*S EENTRO = -0.04661147
eigenvalues EBANDS = -2593.51500364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95203281 eV
energy without entropy = -444.90542134 energy(sigma->0) = -444.93649565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1565482E-02 (-0.2978795E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1799811 magnetization
Broyden mixing:
rms(total) = 0.23712E-02 rms(broyden)= 0.23651E-02
rms(prec ) = 0.34309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
3.3997 2.3910 2.1685 1.2393 0.9556 0.9556 1.0243 1.0243 0.8725 0.8285
0.8285 0.3264 0.5763 0.5763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38283.09312504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41774684
PAW double counting = 34499.90093169 -33830.25536365
entropy T*S EENTRO = -0.04685149
eigenvalues EBANDS = -2593.76810154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95359829 eV
energy without entropy = -444.90674680 energy(sigma->0) = -444.93798113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1363277E-02 (-0.2039644E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1797892 magnetization
Broyden mixing:
rms(total) = 0.34152E-02 rms(broyden)= 0.34073E-02
rms(prec ) = 0.39575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
4.1583 2.8164 2.4522 2.1242 0.9714 0.9714 1.1120 0.3264 0.8933 0.8933
0.5811 0.5811 0.8072 0.7663 0.7663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38282.82995270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41628244
PAW double counting = 34495.46550142 -33825.81648938
entropy T*S EENTRO = -0.04636446
eigenvalues EBANDS = -2594.03510379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95496157 eV
energy without entropy = -444.90859711 energy(sigma->0) = -444.93950675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.9374538E-03 (-0.1409580E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1812633 magnetization
Broyden mixing:
rms(total) = 0.18314E-02 rms(broyden)= 0.18000E-02
rms(prec ) = 0.21101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
5.6342 2.6183 2.6183 1.6301 1.6301 0.9699 0.9699 0.9362 0.9362 0.3264
0.8385 0.8385 0.7779 0.7779 0.5799 0.5799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38282.57879616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41577584
PAW double counting = 34501.10126839 -33831.45245810
entropy T*S EENTRO = -0.04705683
eigenvalues EBANDS = -2594.28579706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95589902 eV
energy without entropy = -444.90884219 energy(sigma->0) = -444.94021341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1894556E-03 (-0.5224662E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1804605 magnetization
Broyden mixing:
rms(total) = 0.92066E-03 rms(broyden)= 0.91863E-03
rms(prec ) = 0.10426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
6.0335 2.6651 2.6651 2.0362 1.4063 0.9783 0.9783 0.3264 1.0952 0.9629
0.9629 0.5802 0.5802 0.7711 0.7711 0.7577 0.7577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38282.54667542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42027320
PAW double counting = 34502.17166102 -33832.52458807
entropy T*S EENTRO = -0.04683466
eigenvalues EBANDS = -2594.32108944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95608848 eV
energy without entropy = -444.90925382 energy(sigma->0) = -444.94047692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.9907550E-04 (-0.1367503E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1803659 magnetization
Broyden mixing:
rms(total) = 0.62588E-03 rms(broyden)= 0.62510E-03
rms(prec ) = 0.72094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
6.7638 2.7581 2.4211 2.4211 0.3264 0.9791 0.9791 0.8508 0.8508 1.0364
1.0364 1.0260 1.0260 0.5801 0.5801 0.7842 0.7842 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38282.45070705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41873458
PAW double counting = 34503.59365598 -33833.94613491
entropy T*S EENTRO = -0.04681541
eigenvalues EBANDS = -2594.41608563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95618755 eV
energy without entropy = -444.90937214 energy(sigma->0) = -444.94058241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3873530E-04 (-0.3717963E-06)
number of electron 325.9999832 magnetization
augmentation part 9.1806606 magnetization
Broyden mixing:
rms(total) = 0.13226E-02 rms(broyden)= 0.13197E-02
rms(prec ) = 0.15188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
7.2155 2.9300 2.4877 2.4877 1.9138 1.1800 1.1800 1.1598 0.9438 0.9438
0.3264 0.8751 0.8751 0.5801 0.5801 0.8293 0.8293 0.7787 0.7787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38282.40023169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41764483
PAW double counting = 34503.28847712 -33833.64071517
entropy T*S EENTRO = -0.04698475
eigenvalues EBANDS = -2594.46558152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95622629 eV
energy without entropy = -444.90924154 energy(sigma->0) = -444.94056470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6067684E-04 (-0.6855335E-06)
number of electron 325.9999832 magnetization
augmentation part 9.1802761 magnetization
Broyden mixing:
rms(total) = 0.29295E-03 rms(broyden)= 0.27014E-03
rms(prec ) = 0.30396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
7.5326 3.3640 2.5235 2.3398 2.3398 1.0967 1.0967 0.3264 0.9504 0.9504
1.0317 1.0317 0.8975 0.8975 0.5802 0.5802 0.7977 0.7977 0.7805 0.7805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38282.29881703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41672733
PAW double counting = 34504.16500014 -33834.51727061
entropy T*S EENTRO = -0.04674129
eigenvalues EBANDS = -2594.56635041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95628696 eV
energy without entropy = -444.90954568 energy(sigma->0) = -444.94070653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1810362E-04 (-0.2599103E-06)
number of electron 325.9999832 magnetization
augmentation part 9.1799471 magnetization
Broyden mixing:
rms(total) = 0.86980E-03 rms(broyden)= 0.86420E-03
rms(prec ) = 0.98238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
7.5919 3.2962 2.3622 2.3622 2.2751 1.0350 1.0350 1.3125 0.9777 0.9777
0.3264 0.9325 0.9325 0.7899 0.7899 0.8882 0.8882 0.5801 0.5801 0.7640
0.7640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38282.26420549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41680040
PAW double counting = 34504.55631482 -33834.90887451
entropy T*S EENTRO = -0.04659637
eigenvalues EBANDS = -2594.60090882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95630507 eV
energy without entropy = -444.90970870 energy(sigma->0) = -444.94077294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3520756E-05 (-0.7153644E-07)
number of electron 325.9999832 magnetization
augmentation part 9.1799471 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23590.00929069
-Hartree energ DENC = -38282.24908646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41639152
PAW double counting = 34504.12476316 -33834.47720433
entropy T*S EENTRO = -0.04667636
eigenvalues EBANDS = -2594.61566101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95630859 eV
energy without entropy = -444.90963223 energy(sigma->0) = -444.94074980
--------------------------------------------------------------------------------------------------------
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 -89.7443 2 -89.7689 3 -89.7430 4 -89.7501 5 -89.8988
6 -89.8658 7 -89.6070 8 -90.0934 9 -89.6207 10 -90.0855
11 -90.8584 12 -89.7185 13 -89.7568 14 -89.7388 15 -89.8276
16 -89.8986 17 -89.9447 18 -89.7346 19 -90.0776 20 -89.7633
21 -90.0904 22 -89.7446 23 -89.7820 24 -89.7470 25 -89.7369
26 -89.9361 27 -89.9135 28 -89.6039 29 -90.0946 30 -89.6273
31 -90.0898 32 -89.7203 33 -89.7652 34 -89.7263 35 -89.8011
36 -89.8908 37 -90.0841 38 -89.7592 39 -90.0781 40 -89.7865
41 -90.0891 42 -90.7138 43 -76.4098 44 -76.7036 45 -76.8704
46 -76.8724 47 -76.6305 48 -76.2699 49 -76.8736 50 -76.8759
51 -76.4286 52 -76.7045 53 -76.8667 54 -76.8735 55 -76.6718
56 -76.7621 57 -76.8744 58 -76.8666 59 -39.8806 60 -40.1794
61 -40.2085 62 -39.7694 63 -40.0071 64 -40.2058 65 -40.1806
66 -40.2095 67 -39.8115 68 -40.1872 69 -40.2063 70 -39.7884
71 -40.2079 72 -40.1742 73 -37.2720 74 -69.2360 75 -80.8674
76 -80.4676 77 -80.7132 78 -80.8443 79 -77.7358 80 -79.6885
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k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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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
19.181 26.766 0.001 0.001 0.000 0.003 0.002 0.000
26.766 37.354 0.002 0.002 0.000 0.004 0.003 0.000
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0.000 0.000 -0.000 -0.000 8.007 -0.000 -0.000 14.941
total augmentation occupancy 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 29743.60768-35440.27852 29286.61442 142.79603 -16.44556 31.79262
Hartree 34159.27899-29081.08553 33203.99367 65.66508 1.93526 31.72936
E(xc) -1327.72757 -1329.00834 -1326.91867 0.34330 -0.11035 -0.14398
Local -68166.70992 60252.05426-66707.57508 -205.38352 7.62268 -71.90643
n-local 893.66357 905.75178 910.93442 -0.28596 -0.41966 2.59412
augment -22.64983 -20.12181 -25.10278 -0.50594 0.31918 1.41586
Kinetic 4570.30666 4544.19693 4494.80939 -4.73535 6.88368 4.13514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6737632 -23.9345725 -18.6879774 -2.1063623 -0.2147611 -0.3832937
in kB -4.3220299 -18.2323328 -14.2357012 -1.6045367 -0.1635958 -0.2919768
external PRESSURE = -12.2633546 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
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.221E+03 -.798E+03 0.261E+03 0.237E+03 0.809E+03 -.269E+03 -.169E+02 -.113E+02 0.863E+01 -.560E-02 0.242E-03 0.131E-01
-----------------------------------------------------------------------------------------------
-.974E+02 0.545E+02 0.405E+02 -.142E-12 -.171E-11 0.000E+00 0.974E+02 -.545E+02 -.404E+02 0.921E-03 0.717E-01 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50687 7.79286 0.68007 0.001348 0.000535 -0.021119
6.51156 9.75770 4.81692 -0.001936 -0.005725 -0.002439
0.75892 7.78669 2.08574 0.000877 -0.006479 0.024158
0.76005 9.71204 3.44173 -0.005997 0.000479 -0.001368
6.58400 13.73571 4.74333 -0.066098 -0.115048 -0.010256
0.78770 13.61576 3.31479 0.034563 -0.060197 0.046143
6.49278 11.62507 0.71985 0.011276 -0.017655 -0.028807
6.47892 5.81968 4.79101 0.002970 -0.004629 0.024948
0.76089 11.61332 2.08178 -0.006261 0.020827 0.020714
0.73002 5.80058 3.40158 0.002359 -0.002572 -0.024030
2.58873 16.71039 5.64030 0.490392 -0.559907 0.321500
6.51101 7.80216 6.12283 0.000599 -0.008323 -0.018505
6.50842 9.73575 10.17704 0.007641 0.003135 0.013936
0.76111 7.82921 7.52446 0.001181 -0.010981 0.023090
0.76831 9.81597 8.80851 -0.009295 -0.020885 0.011463
6.52239 13.60804 10.29152 -0.011147 -0.062371 0.036215
0.77939 13.70819 8.92812 -0.008188 0.319420 -0.193689
6.52145 11.75797 6.07848 -0.004162 0.014374 -0.042407
6.47916 5.80037 10.21422 0.001038 -0.001315 0.021559
0.76991 11.79177 7.48295 -0.002720 0.055416 0.085275
0.73275 5.82874 8.83241 0.001743 -0.003034 -0.023632
2.67553 7.79326 0.68151 0.000263 -0.005634 -0.023245
2.68062 9.74339 4.80685 -0.000048 0.025987 0.006928
4.59171 7.79791 2.08510 0.003031 -0.001811 0.029905
4.59989 9.72514 3.44414 0.004630 -0.029857 0.015712
2.69067 13.67010 4.69979 0.135755 0.174691 0.020382
4.65033 13.69859 3.37758 -0.027844 -0.109641 -0.012545
2.70611 11.62022 0.74031 -0.007074 0.016886 -0.034589
2.64549 5.81150 4.78926 0.002053 0.003232 0.027127
4.60919 11.66832 2.15055 0.027782 -0.048566 -0.056896
4.56270 5.80994 3.40343 0.000770 0.003499 -0.028490
2.67245 7.79350 6.12172 0.004717 -0.000431 -0.031072
2.68806 9.73796 10.18288 -0.010470 0.008046 0.019430
4.59123 7.81170 7.51360 0.001522 0.001575 0.031287
4.59749 9.78941 8.80113 0.004151 0.000464 -0.015672
2.70022 13.60086 10.31452 -0.037518 -0.057519 0.038195
4.59893 13.69377 8.90753 -0.018247 -0.398255 0.164247
2.69038 11.72999 6.08844 -0.012241 0.118111 -0.057122
2.64839 5.80065 10.21571 0.001957 -0.002427 0.021220
4.60623 11.77094 7.48768 0.010036 0.003225 0.084657
4.56319 5.81949 8.83063 0.003034 -0.006491 -0.025518
4.60602 16.72380 8.06972 -0.044876 0.046259 -0.009002
2.63531 15.00777 5.66578 0.376384 1.177299 -0.250906
0.86413 14.93162 2.27477 -0.058202 0.066352 -0.094609
2.56283 4.50795 5.85847 0.005154 0.008384 -0.005062
0.64498 4.49030 2.34049 0.002163 0.004133 0.004989
2.78357 14.92501 0.50289 -0.026066 0.022796 0.076164
0.88594 15.24612 8.40341 0.088319 0.269116 -0.137521
2.56246 4.49550 0.44507 0.002335 0.001805 -0.004743
0.64812 4.54601 7.73896 0.002522 0.002151 0.002494
6.62269 15.00439 5.79628 0.110067 0.158169 0.039223
4.71905 14.96616 2.27826 -0.087545 0.075918 -0.036162
6.39273 4.51873 5.86303 0.004264 0.002953 -0.006631
4.47968 4.50167 2.33970 0.003389 0.006267 0.006623
6.60882 14.94050 0.47157 -0.124894 0.039073 0.131631
4.55023 15.08318 8.04927 0.144681 0.554612 -0.066966
6.39453 4.49536 0.44366 0.002335 0.003135 -0.005546
4.47787 4.53193 7.74279 0.003819 -0.000100 0.006224
0.09806 15.04342 1.62264 0.040328 -0.022175 0.034860
7.15297 4.43644 6.51551 -0.000374 0.001702 -0.002015
1.40376 4.40137 1.68878 -0.000490 0.000803 0.001499
2.01394 15.04051 1.15520 0.069995 -0.019582 -0.070810
0.61853 15.87773 7.68897 0.103472 -0.605099 0.341770
7.15303 4.40563 1.09582 0.000033 -0.001389 -0.001850
1.41066 4.45195 7.09052 -0.001823 0.000041 0.001975
7.28112 15.73614 5.74654 -0.196014 -0.113925 -0.130815
3.94253 15.06574 1.63097 0.059910 -0.039656 0.098548
3.32176 4.42372 6.51182 0.001087 0.003244 -0.003768
5.23821 4.41118 1.68778 -0.000314 0.001682 0.001431
5.84766 15.04286 1.13937 0.097218 0.002525 -0.092143
3.32152 4.40777 1.09671 -0.002059 0.000686 -0.000735
5.23925 4.44459 7.09197 -0.000877 -0.001740 0.002359
3.38983 18.96057 7.02141 -0.160108 1.695636 0.459201
3.47312 17.38712 6.96695 -0.264818 0.042111 -0.008174
6.11081 17.20235 7.80617 -0.374757 -0.121154 0.066610
2.25889 17.20625 4.16177 -0.313721 -0.075441 -0.209332
4.16977 17.24280 9.51850 0.178538 -0.158160 -0.115302
1.03588 16.85682 6.24912 0.018756 0.155544 -0.103844
3.33129 19.97824 7.17512 0.088696 -1.512862 -0.292551
4.36536 17.57274 5.23900 -0.272965 -0.901268 -0.063806
-----------------------------------------------------------------------------------
total drift: 0.056545 0.028249 0.066511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.9563085873 eV
energy without entropy= -444.9096322273 energy(sigma->0) = -444.94074980
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.924 0.167 1.794
6 0.709 0.931 0.154 1.794
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.602 0.877 0.436 1.915
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.714 0.922 0.152 1.788
17 0.704 0.909 0.179 1.793
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.705 0.917 0.167 1.790
27 0.711 0.918 0.152 1.780
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.934 0.058 1.719
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.713 0.921 0.153 1.787
37 0.706 0.917 0.172 1.795
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.624 0.944 0.477 2.046
43 1.240 2.942 0.005 4.187
44 1.247 2.937 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 2.935 0.009 4.191
48 1.232 2.965 0.007 4.204
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.243 2.944 0.009 4.197
52 1.246 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.932 0.009 4.189
56 1.238 2.972 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.138 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.121 0.006 0.000 0.127
74 1.022 2.037 0.008 3.067
75 1.475 3.746 0.006 5.226
76 1.475 3.751 0.006 5.232
77 1.475 3.744 0.006 5.225
78 1.470 3.753 0.004 5.228
79 1.472 3.723 0.005 5.200
80 1.493 3.626 0.003 5.122
--------------------------------------------------
tot 61.79 110.24 4.98 177.01
total amount of memory used by VASP MPI-rank0 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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): 764.268
User time (sec): 762.612
System time (sec): 1.656
Elapsed time (sec): 764.308
Maximum memory used (kb): 1577908.
Average memory used (kb): N/A
Minor page faults: 160583
Major page faults: 0
Voluntary context switches: 8250