iterations/neb0_image03_iter50_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 19:24:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.529- 76 1.59 78 1.63 43 1.64 74 1.67
12 0.849 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 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.101 0.542 0.824- 48 1.65 36 2.35 16 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 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 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.356 0.593 0.522- 11 1.64 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.599 0.753- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.032 0.623 0.734- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.442 0.727 0.649- 74 1.09
74 0.453 0.684 0.642- 73 1.09 11 1.67 42 1.68
75 0.798 0.675 0.720- 42 1.61
76 0.362 0.680 0.393- 11 1.59
77 0.560 0.680 0.880- 42 1.60
78 0.126 0.668 0.549- 11 1.63
79 0.450 0.784 0.645-
80 0.578 0.766 0.516-
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)
0.848379430 0.307106460 0.063017730
0.848882110 0.385166890 0.444792990
0.098353440 0.307018780 0.192955340
0.098645210 0.383201260 0.317864450
0.855751200 0.541162230 0.436542770
0.103657100 0.537574990 0.307727100
0.849847970 0.458749210 0.064783460
0.845046220 0.229338860 0.442155530
0.099724920 0.458517860 0.193202950
0.094917050 0.228581230 0.313944150
0.332827230 0.657324530 0.529003840
0.848794850 0.307682350 0.564565440
0.849136760 0.383671980 0.939107130
0.098848590 0.308196590 0.693805000
0.099536340 0.386471100 0.812342640
0.849899430 0.537579760 0.948637370
0.101015340 0.541693910 0.823668630
0.850180750 0.464057230 0.562540040
0.845029100 0.228521670 0.942689580
0.099156460 0.465415950 0.693349250
0.095125650 0.229386650 0.814883750
0.348369150 0.307084080 0.063042470
0.348811840 0.385334200 0.444669310
0.598360430 0.307072800 0.192885900
0.599029000 0.383245760 0.317857850
0.354485000 0.539998230 0.433881130
0.606119670 0.538444410 0.308704610
0.350346030 0.458341450 0.066385810
0.345023400 0.229155350 0.442015300
0.600893630 0.458995820 0.194259430
0.595055680 0.228688780 0.313966580
0.348588670 0.307658450 0.564264480
0.349463130 0.383701660 0.939545650
0.598572610 0.307929710 0.693545940
0.599093940 0.385891970 0.812182310
0.348624040 0.536662350 0.951273980
0.596953900 0.539589370 0.824019480
0.349132890 0.464077600 0.562876700
0.345075100 0.228488850 0.942760550
0.599639210 0.464281280 0.692315560
0.595039210 0.229275880 0.814797740
0.597001230 0.658992940 0.743070830
0.355659710 0.592891460 0.521731230
0.111501660 0.589698650 0.211697100
0.334046570 0.177854180 0.541125350
0.083737670 0.176875570 0.215980400
0.362636790 0.588717550 0.046759990
0.128544890 0.599092630 0.753368090
0.333863440 0.176917610 0.041072640
0.084069880 0.178545490 0.714507470
0.853463790 0.593895280 0.526415260
0.614275550 0.590022470 0.211478530
0.833873240 0.178099730 0.541401590
0.584043990 0.177022750 0.215919880
0.861673620 0.589601400 0.044722220
0.594790690 0.594332990 0.743425120
0.833980910 0.176954540 0.040995220
0.583955100 0.178332760 0.714735150
0.011785670 0.593351280 0.151246830
0.933138710 0.174780720 0.601550950
0.182751540 0.173362900 0.155844980
0.262506110 0.593653540 0.106102240
0.031672620 0.622508970 0.733838520
0.932945220 0.173464420 0.101197910
0.183488370 0.175028560 0.654533730
0.941856470 0.621788510 0.520477220
0.513235040 0.593867710 0.152112360
0.433218050 0.174467800 0.601306330
0.682996510 0.173522960 0.155728430
0.761931940 0.594090070 0.105001410
0.432869730 0.173455650 0.101233210
0.683289040 0.174931050 0.654656060
0.442080980 0.726557510 0.649137610
0.452536170 0.683859930 0.642280820
0.797804220 0.674980820 0.720365880
0.362245140 0.679767740 0.393124910
0.560003790 0.680098690 0.879551860
0.125632150 0.668219050 0.549062230
0.449740390 0.784290850 0.645002400
0.577764350 0.766200090 0.515659500
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)
0.84837943 0.30710646 0.06301773
0.84888211 0.38516689 0.44479299
0.09835344 0.30701878 0.19295534
0.09864521 0.38320126 0.31786445
0.85575120 0.54116223 0.43654277
0.10365710 0.53757499 0.30772710
0.84984797 0.45874921 0.06478346
0.84504622 0.22933886 0.44215553
0.09972492 0.45851786 0.19320295
0.09491705 0.22858123 0.31394415
0.33282723 0.65732453 0.52900384
0.84879485 0.30768235 0.56456544
0.84913676 0.38367198 0.93910713
0.09884859 0.30819659 0.69380500
0.09953634 0.38647110 0.81234264
0.84989943 0.53757976 0.94863737
0.10101534 0.54169391 0.82366863
0.85018075 0.46405723 0.56254004
0.84502910 0.22852167 0.94268958
0.09915646 0.46541595 0.69334925
0.09512565 0.22938665 0.81488375
0.34836915 0.30708408 0.06304247
0.34881184 0.38533420 0.44466931
0.59836043 0.30707280 0.19288590
0.59902900 0.38324576 0.31785785
0.35448500 0.53999823 0.43388113
0.60611967 0.53844441 0.30870461
0.35034603 0.45834145 0.06638581
0.34502340 0.22915535 0.44201530
0.60089363 0.45899582 0.19425943
0.59505568 0.22868878 0.31396658
0.34858867 0.30765845 0.56426448
0.34946313 0.38370166 0.93954565
0.59857261 0.30792971 0.69354594
0.59909394 0.38589197 0.81218231
0.34862404 0.53666235 0.95127398
0.59695390 0.53958937 0.82401948
0.34913289 0.46407760 0.56287670
0.34507510 0.22848885 0.94276055
0.59963921 0.46428128 0.69231556
0.59503921 0.22927588 0.81479774
0.59700123 0.65899294 0.74307083
0.35565971 0.59289146 0.52173123
0.11150166 0.58969865 0.21169710
0.33404657 0.17785418 0.54112535
0.08373767 0.17687557 0.21598040
0.36263679 0.58871755 0.04675999
0.12854489 0.59909263 0.75336809
0.33386344 0.17691761 0.04107264
0.08406988 0.17854549 0.71450747
0.85346379 0.59389528 0.52641526
0.61427555 0.59002247 0.21147853
0.83387324 0.17809973 0.54140159
0.58404399 0.17702275 0.21591988
0.86167362 0.58960140 0.04472222
0.59479069 0.59433299 0.74342512
0.83398091 0.17695454 0.04099522
0.58395510 0.17833276 0.71473515
0.01178567 0.59335128 0.15124683
0.93313871 0.17478072 0.60155095
0.18275154 0.17336290 0.15584498
0.26250611 0.59365354 0.10610224
0.03167262 0.62250897 0.73383852
0.93294522 0.17346442 0.10119791
0.18348837 0.17502856 0.65453373
0.94185647 0.62178851 0.52047722
0.51323504 0.59386771 0.15211236
0.43321805 0.17446780 0.60130633
0.68299651 0.17352296 0.15572843
0.76193194 0.59409007 0.10500141
0.43286973 0.17345565 0.10123321
0.68328904 0.17493105 0.65465606
0.44208098 0.72655751 0.64913761
0.45253617 0.68385993 0.64228082
0.79780422 0.67498082 0.72036588
0.36224514 0.67976774 0.39312491
0.56000379 0.68009869 0.87955186
0.12563215 0.66821905 0.54906223
0.44974039 0.78429085 0.64500240
0.57776435 0.76620009 0.51565950
position of ions in cartesian coordinates (Angst):
6.50121641 7.77783963 0.68293952
6.50506850 9.75481369 4.82033728
0.75369225 7.77561903 2.09110719
0.75592811 9.70503175 3.44477969
6.55770702 13.70558287 4.73092750
0.79433472 13.61473171 3.33491859
6.51246998 11.61837424 0.70207520
6.47567369 5.80828184 4.79175444
0.76420203 11.61251503 2.09379060
0.72735885 5.78909395 3.40229438
2.55048835 16.64753251 5.73295216
6.50439982 7.79242473 6.11834246
6.50701991 9.71695330 10.17734814
0.75748663 7.80544848 7.51894517
0.76275693 9.78784437 8.80356840
6.51286432 13.61485252 10.28062982
0.77409065 13.71904830 8.92631110
6.51502011 11.75280622 6.09639267
6.47554250 5.78758552 10.21617208
0.75984587 11.78721743 7.51400609
0.72895737 5.80949218 8.83110707
2.66958763 7.77727283 0.68320764
2.67298001 9.75905102 4.81899693
4.58529581 7.77698715 2.09035465
4.59041913 9.70615877 3.44470816
2.71645400 13.67610317 4.70208261
4.64475564 13.63675082 3.34551212
2.68473666 11.60804723 0.71944028
2.64394882 5.80363423 4.79023473
4.60470798 11.62461994 2.10523995
4.55997118 5.79181778 3.40253746
2.67126984 7.79181944 6.11508088
2.67797091 9.71770498 10.18210049
4.58692177 7.79868942 7.51613767
4.59091677 9.77317721 8.80183086
2.67154088 13.59161801 10.30920345
4.57451743 13.66574830 8.93011335
2.67544025 11.75332211 6.10004115
2.64434500 5.78675431 10.21694120
4.59509523 11.75848055 7.50280373
4.55984497 5.80668679 8.83017496
4.57488013 16.68978700 8.05285178
2.72545592 15.01568769 5.65413699
0.85444837 14.93482595 2.29421651
2.55983227 4.50437053 5.86431611
0.64169014 4.47958606 2.34063575
2.77892199 14.90997841 0.50675017
0.98505235 15.17273977 8.16444587
2.55842893 4.48065077 0.44511488
0.64423590 4.52187879 7.74330322
6.54017837 15.04111064 5.70489904
4.70725497 14.94302708 2.29184781
6.39005403 4.51058938 5.86730980
4.47558750 4.48331357 2.33997988
6.60309112 14.93236298 0.48466633
4.55794054 15.05219617 8.05669132
6.39087911 4.48158607 0.44427586
4.47490633 4.51649115 7.74577065
0.09031477 15.02733319 1.63910122
7.15073525 4.42653147 6.51916405
1.40044333 4.39062348 1.68893257
2.01161057 15.03498828 1.14985756
0.24271045 15.76578668 7.95279884
7.14925252 4.39319459 1.09670806
1.40608973 4.43280832 7.09335221
7.21754032 15.74754016 5.64054696
3.93297144 15.04041240 1.64848119
3.31979324 4.41860640 6.51651304
5.23387056 4.39467719 1.68766949
5.83876065 15.04604393 1.13792758
3.31712403 4.39297248 1.09709062
5.23611224 4.43033876 7.09467793
3.38771076 18.40094081 7.03487306
3.46782992 17.31957336 6.96056424
6.11365352 17.09469924 7.80679234
2.77592073 17.21593374 4.26039686
4.29136504 17.22431544 9.53193219
0.96273173 16.92344930 5.95033014
3.44640558 19.86310693 6.99005871
4.42746599 19.40493672 5.58833607
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098623E+04 (-0.1159972E+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 = 22457.54943390
-Hartree energ DENC = -36640.27065711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77670054
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01311527
eigenvalues EBANDS = -528.53319393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.62275156 eV
energy without entropy = 2098.60963629 energy(sigma->0) = 2098.61837981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237794E+04 (-0.2148013E+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 = 22457.54943390
-Hartree energ DENC = -36640.27065711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77670054
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00699434
eigenvalues EBANDS = -2766.32130627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.17148170 eV
energy without entropy = -139.17847605 energy(sigma->0) = -139.17381315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3248722E+03 (-0.3193570E+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 = 22457.54943390
-Hartree energ DENC = -36640.27065711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77670054
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03096722
eigenvalues EBANDS = -3091.15552108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.04365808 eV
energy without entropy = -464.01269086 energy(sigma->0) = -464.03333567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1290066E+02 (-0.1285516E+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 = 22457.54943390
-Hartree energ DENC = -36640.27065711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77670054
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03133539
eigenvalues EBANDS = -3104.05581017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.94431534 eV
energy without entropy = -476.91297995 energy(sigma->0) = -476.93387021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4529896E+00 (-0.4527563E+00)
number of electron 325.9999745 magnetization
augmentation part 12.3247947 magnetization
Broyden mixing:
rms(total) = 0.43245E+01 rms(broyden)= 0.43215E+01
rms(prec ) = 0.45264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -36640.27065711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77670054
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03136676
eigenvalues EBANDS = -3104.50876840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.39730494 eV
energy without entropy = -477.36593818 energy(sigma->0) = -477.38684935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2431730E+02 (-0.1474735E+02)
number of electron 325.9999769 magnetization
augmentation part 7.8978086 magnetization
Broyden mixing:
rms(total) = 0.42283E+01 rms(broyden)= 0.42261E+01
rms(prec ) = 0.46379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
0.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37030.92186343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.88357932
PAW double counting = 19956.74978155 -19288.25568977
entropy T*S EENTRO = 0.01917935
eigenvalues EBANDS = -2709.98629829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.08000316 eV
energy without entropy = -453.09918251 energy(sigma->0) = -453.08639628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.7831334E+00 (-0.8352168E+01)
number of electron 325.9999778 magnetization
augmentation part 9.5986668 magnetization
Broyden mixing:
rms(total) = 0.21898E+01 rms(broyden)= 0.21865E+01
rms(prec ) = 0.23250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7554
1.1568 0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37064.90075884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47572916
PAW double counting = 23431.71382055 -22761.34435313
entropy T*S EENTRO = -0.02322651
eigenvalues EBANDS = -2677.21565588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.86313653 eV
energy without entropy = -453.83991003 energy(sigma->0) = -453.85539437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6439479E+01 (-0.9739577E+00)
number of electron 325.9999780 magnetization
augmentation part 9.6359811 magnetization
Broyden mixing:
rms(total) = 0.13651E+01 rms(broyden)= 0.13650E+01
rms(prec ) = 0.14988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
0.3939 0.9525 1.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37113.20425390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28026654
PAW double counting = 28998.27417642 -28328.84969881
entropy T*S EENTRO = -0.01559528
eigenvalues EBANDS = -2626.33986067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.42365759 eV
energy without entropy = -447.40806231 energy(sigma->0) = -447.41845917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4434260E+00 (-0.2028156E+01)
number of electron 325.9999808 magnetization
augmentation part 8.8282487 magnetization
Broyden mixing:
rms(total) = 0.12007E+01 rms(broyden)= 0.11903E+01
rms(prec ) = 0.12557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
1.9687 0.9657 0.3848 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37140.11129256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56493582
PAW double counting = 34837.18947809 -34168.85985544
entropy T*S EENTRO = 0.02180065
eigenvalues EBANDS = -2604.21660625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.98023158 eV
energy without entropy = -447.00203223 energy(sigma->0) = -446.98749846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8399752E+00 (-0.3759265E+00)
number of electron 325.9999806 magnetization
augmentation part 8.8104212 magnetization
Broyden mixing:
rms(total) = 0.10765E+01 rms(broyden)= 0.10758E+01
rms(prec ) = 0.11306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
1.9135 0.9667 0.3932 0.4707 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37141.07288329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55308791
PAW double counting = 34896.34795862 -34227.77976202
entropy T*S EENTRO = 0.02936266
eigenvalues EBANDS = -2602.64932837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14025639 eV
energy without entropy = -446.16961905 energy(sigma->0) = -446.15004394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5766407E+00 (-0.3562545E-01)
number of electron 325.9999806 magnetization
augmentation part 8.8513935 magnetization
Broyden mixing:
rms(total) = 0.95545E+00 rms(broyden)= 0.95512E+00
rms(prec ) = 0.10116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
1.6532 1.1245 1.1245 0.9237 0.3988 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37140.05997431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35403848
PAW double counting = 34544.67046642 -33875.79948187
entropy T*S EENTRO = 0.01210975
eigenvalues EBANDS = -2603.17208226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56361569 eV
energy without entropy = -445.57572544 energy(sigma->0) = -445.56765227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1158497E+01 (-0.2448261E+00)
number of electron 325.9999777 magnetization
augmentation part 9.5967353 magnetization
Broyden mixing:
rms(total) = 0.96342E+00 rms(broyden)= 0.95165E+00
rms(prec ) = 0.10638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
2.2355 1.0148 1.0148 0.8249 0.8249 0.3762 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37143.10391849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54846839
PAW double counting = 33448.23979456 -32778.60882614
entropy T*S EENTRO = -0.01710037
eigenvalues EBANDS = -2598.89484492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40511887 eV
energy without entropy = -444.38801850 energy(sigma->0) = -444.39941874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1704426E+00 (-0.1080805E+01)
number of electron 325.9999805 magnetization
augmentation part 8.9365287 magnetization
Broyden mixing:
rms(total) = 0.58413E+00 rms(broyden)= 0.57047E+00
rms(prec ) = 0.62343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8924
2.3364 1.0690 1.0690 0.6605 0.6605 0.6122 0.3809 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37144.80820559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06328871
PAW double counting = 34634.50823061 -33965.07235903
entropy T*S EENTRO = 0.00351403
eigenvalues EBANDS = -2598.70133834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57556150 eV
energy without entropy = -444.57907553 energy(sigma->0) = -444.57673285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3980803E+00 (-0.2547451E-01)
number of electron 325.9999800 magnetization
augmentation part 9.0268928 magnetization
Broyden mixing:
rms(total) = 0.26708E+00 rms(broyden)= 0.26703E+00
rms(prec ) = 0.29481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9508
2.3562 1.2892 1.2892 1.0133 0.5875 0.5875 0.6883 0.3728 0.3728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37148.44652265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00879132
PAW double counting = 34525.85083225 -33856.31256847
entropy T*S EENTRO = -0.02800511
eigenvalues EBANDS = -2594.68131664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17748120 eV
energy without entropy = -444.14947609 energy(sigma->0) = -444.16814617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1482525E-01 (-0.4569294E-01)
number of electron 325.9999791 magnetization
augmentation part 9.2711089 magnetization
Broyden mixing:
rms(total) = 0.28249E+00 rms(broyden)= 0.27786E+00
rms(prec ) = 0.30237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0210
2.3804 1.6555 1.6555 0.9097 0.9097 0.8590 0.5449 0.5449 0.3753 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37151.51806580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92480112
PAW double counting = 34565.18548648 -33895.56584282
entropy T*S EENTRO = -0.06474396
eigenvalues EBANDS = -2591.55559908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16265596 eV
energy without entropy = -444.09791199 energy(sigma->0) = -444.14107463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1051409E-01 (-0.4322594E-02)
number of electron 325.9999798 magnetization
augmentation part 9.1206708 magnetization
Broyden mixing:
rms(total) = 0.10883E+00 rms(broyden)= 0.10590E+00
rms(prec ) = 0.11552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
2.5117 1.8255 1.8255 0.9585 0.9585 0.8751 0.8751 0.5317 0.5317 0.3754
0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37156.17641736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16604976
PAW double counting = 34800.64787479 -34131.10441804
entropy T*S EENTRO = -0.02056474
eigenvalues EBANDS = -2587.11700257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17317004 eV
energy without entropy = -444.15260531 energy(sigma->0) = -444.16631513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1756927E-01 (-0.1122337E-02)
number of electron 325.9999792 magnetization
augmentation part 9.2544824 magnetization
Broyden mixing:
rms(total) = 0.22654E+00 rms(broyden)= 0.22468E+00
rms(prec ) = 0.24998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0591
2.2927 2.2927 1.4509 1.4509 1.0151 1.0151 0.5579 0.5579 0.6619 0.6619
0.3760 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37159.90564522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24693583
PAW double counting = 34851.83982685 -34182.27912203
entropy T*S EENTRO = -0.06405280
eigenvalues EBANDS = -2583.45999006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19073931 eV
energy without entropy = -444.12668652 energy(sigma->0) = -444.16938838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2620455E-01 (-0.4969342E-03)
number of electron 325.9999795 magnetization
augmentation part 9.1814984 magnetization
Broyden mixing:
rms(total) = 0.63793E-01 rms(broyden)= 0.62538E-01
rms(prec ) = 0.69091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
2.2854 1.8318 1.7204 1.7204 1.1731 1.0765 1.0765 0.5553 0.5553 0.6587
0.6587 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37159.80552123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27524291
PAW double counting = 34839.95824330 -34170.38989085
entropy T*S EENTRO = -0.04474630
eigenvalues EBANDS = -2583.58917070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16453477 eV
energy without entropy = -444.11978847 energy(sigma->0) = -444.14961933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1587336E-01 (-0.8282122E-03)
number of electron 325.9999798 magnetization
augmentation part 9.1142708 magnetization
Broyden mixing:
rms(total) = 0.96961E-01 rms(broyden)= 0.95276E-01
rms(prec ) = 0.10500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.7940 2.4928 1.4606 1.4606 1.1290 1.0610 1.0610 0.7646 0.5592 0.5592
0.6433 0.6433 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37160.60724835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33892595
PAW double counting = 34885.75560879 -34216.21337400
entropy T*S EENTRO = -0.02035845
eigenvalues EBANDS = -2582.86527018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18040813 eV
energy without entropy = -444.16004968 energy(sigma->0) = -444.17362198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2954672E-02 (-0.2102521E-03)
number of electron 325.9999796 magnetization
augmentation part 9.1421792 magnetization
Broyden mixing:
rms(total) = 0.26205E-01 rms(broyden)= 0.25947E-01
rms(prec ) = 0.28426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
2.5176 2.4644 1.5463 1.5463 1.2717 1.2717 0.9374 0.8954 0.8954 0.5575
0.5575 0.6580 0.6580 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37161.67312366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34976048
PAW double counting = 34882.60322742 -34213.05778477
entropy T*S EENTRO = -0.03139818
eigenvalues EBANDS = -2581.79944285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17745346 eV
energy without entropy = -444.14605528 energy(sigma->0) = -444.16698740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2532038E-02 (-0.1399957E-03)
number of electron 325.9999795 magnetization
augmentation part 9.1631716 magnetization
Broyden mixing:
rms(total) = 0.22997E-01 rms(broyden)= 0.22359E-01
rms(prec ) = 0.25053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.8641 2.4482 1.4178 1.4178 1.3693 1.3693 0.9562 0.9562 0.8794 0.8794
0.5574 0.5574 0.6467 0.6467 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37161.84335291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33321113
PAW double counting = 34866.56512833 -34197.01428763
entropy T*S EENTRO = -0.03910621
eigenvalues EBANDS = -2581.61288631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17998549 eV
energy without entropy = -444.14087929 energy(sigma->0) = -444.16695009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1862434E-02 (-0.4241495E-04)
number of electron 325.9999796 magnetization
augmentation part 9.1493399 magnetization
Broyden mixing:
rms(total) = 0.10971E-01 rms(broyden)= 0.10720E-01
rms(prec ) = 0.11898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
3.2105 2.7570 1.5648 1.5648 1.6524 1.1607 1.1607 0.9352 0.9352 0.9319
0.5574 0.5574 0.7575 0.6582 0.6582 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37162.31267596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34569749
PAW double counting = 34873.28026927 -34203.73523450
entropy T*S EENTRO = -0.03350426
eigenvalues EBANDS = -2581.15770807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18184793 eV
energy without entropy = -444.14834366 energy(sigma->0) = -444.17067984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1390515E-02 (-0.3127935E-04)
number of electron 325.9999796 magnetization
augmentation part 9.1595973 magnetization
Broyden mixing:
rms(total) = 0.12202E-01 rms(broyden)= 0.12059E-01
rms(prec ) = 0.13475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
3.6877 2.5728 2.5728 1.4934 1.4934 1.1438 1.1438 0.9805 0.9805 0.7937
0.7911 0.7911 0.5576 0.5576 0.6502 0.6502 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37162.88376558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34352060
PAW double counting = 34865.03162390 -34195.48734061
entropy T*S EENTRO = -0.03721016
eigenvalues EBANDS = -2580.58137470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18323844 eV
energy without entropy = -444.14602829 energy(sigma->0) = -444.17083506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4893677E-03 (-0.1085395E-04)
number of electron 325.9999796 magnetization
augmentation part 9.1532332 magnetization
Broyden mixing:
rms(total) = 0.37690E-02 rms(broyden)= 0.35663E-02
rms(prec ) = 0.39186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
4.3224 2.5251 2.5251 1.5625 1.5625 1.0634 1.0634 1.1184 1.0190 1.0190
0.8611 0.8611 0.5576 0.5576 0.7699 0.6528 0.6528 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37163.27404019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35383846
PAW double counting = 34868.69727036 -34199.15651714
entropy T*S EENTRO = -0.03469386
eigenvalues EBANDS = -2580.20089355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18372781 eV
energy without entropy = -444.14903395 energy(sigma->0) = -444.17216319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3683135E-03 (-0.5059037E-05)
number of electron 325.9999796 magnetization
augmentation part 9.1522796 magnetization
Broyden mixing:
rms(total) = 0.42789E-02 rms(broyden)= 0.42638E-02
rms(prec ) = 0.46745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
4.7881 2.6045 2.6045 1.6200 1.6200 1.1259 1.1259 1.3853 1.0942 1.0942
0.5576 0.5576 0.3759 0.3759 0.9391 0.8046 0.8046 0.7238 0.6532 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37163.50101743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35694579
PAW double counting = 34872.07116148 -34202.53040738
entropy T*S EENTRO = -0.03454972
eigenvalues EBANDS = -2579.97753696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18409612 eV
energy without entropy = -444.14954640 energy(sigma->0) = -444.17257955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1646811E-03 (-0.3312794E-05)
number of electron 325.9999796 magnetization
augmentation part 9.1518977 magnetization
Broyden mixing:
rms(total) = 0.46622E-02 rms(broyden)= 0.46601E-02
rms(prec ) = 0.51255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
5.8352 2.4982 2.4982 2.4437 1.4222 1.4222 1.0794 1.0794 0.9818 0.9818
1.0894 1.0894 0.5576 0.5576 0.3759 0.3759 0.6538 0.6538 0.8759 0.8759
0.7189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37163.58217570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35502030
PAW double counting = 34872.69279036 -34203.15046787
entropy T*S EENTRO = -0.03446586
eigenvalues EBANDS = -2579.89627015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18426080 eV
energy without entropy = -444.14979494 energy(sigma->0) = -444.17277218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.6816078E-04 (-0.7523229E-06)
number of electron 325.9999796 magnetization
augmentation part 9.1533188 magnetization
Broyden mixing:
rms(total) = 0.15115E-02 rms(broyden)= 0.14810E-02
rms(prec ) = 0.16139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
6.7577 2.6972 2.5305 2.5305 1.5179 1.5179 1.1235 1.1235 1.1846 1.1846
1.0290 1.0290 0.5576 0.5576 0.3759 0.3759 0.6531 0.6531 0.8479 0.8479
0.8666 0.7309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37163.64086957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35348855
PAW double counting = 34871.57547614 -34202.03228598
entropy T*S EENTRO = -0.03499823
eigenvalues EBANDS = -2579.83644799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18432897 eV
energy without entropy = -444.14933074 energy(sigma->0) = -444.17266289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.5812119E-04 (-0.7889296E-06)
number of electron 325.9999796 magnetization
augmentation part 9.1539572 magnetization
Broyden mixing:
rms(total) = 0.33831E-03 rms(broyden)= 0.30018E-03
rms(prec ) = 0.34824E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
6.9147 2.8260 2.4457 2.4457 1.5255 1.5255 1.1059 1.1059 1.0373 1.0373
1.1441 0.5576 0.5576 0.3759 0.3759 0.8934 0.8934 0.6530 0.6530 1.0139
0.8542 0.8542 0.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37163.63857957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35107566
PAW double counting = 34869.51985674 -34199.97569454
entropy T*S EENTRO = -0.03514934
eigenvalues EBANDS = -2579.83720415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18438709 eV
energy without entropy = -444.14923775 energy(sigma->0) = -444.17267064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1153921E-04 (-0.1000734E-06)
number of electron 325.9999796 magnetization
augmentation part 9.1541965 magnetization
Broyden mixing:
rms(total) = 0.29768E-03 rms(broyden)= 0.28762E-03
rms(prec ) = 0.32603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
7.1089 2.6468 2.6468 2.6431 1.5597 1.5597 1.1707 1.1707 1.4673 1.2619
1.2619 0.5576 0.5576 0.3759 0.3759 0.9930 0.9930 0.6532 0.6532 0.8253
0.8253 0.9291 0.8442 0.7190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37163.64279967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35079637
PAW double counting = 34869.32987458 -34199.78561336
entropy T*S EENTRO = -0.03522295
eigenvalues EBANDS = -2579.83274170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18439863 eV
energy without entropy = -444.14917568 energy(sigma->0) = -444.17265764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2789949E-04 (-0.2315049E-06)
number of electron 325.9999796 magnetization
augmentation part 9.1547071 magnetization
Broyden mixing:
rms(total) = 0.13232E-02 rms(broyden)= 0.13171E-02
rms(prec ) = 0.14533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
7.3236 2.8979 2.4223 2.4223 2.0801 1.5105 1.5105 1.1361 1.1361 1.2224
1.2224 0.5576 0.5576 0.3759 0.3759 0.9677 0.9677 0.8561 0.8561 0.6532
0.6532 0.8637 0.8637 0.8855 0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37163.66108708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35054415
PAW double counting = 34869.37442225 -34199.82984021
entropy T*S EENTRO = -0.03540284
eigenvalues EBANDS = -2579.81437089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18442653 eV
energy without entropy = -444.14902368 energy(sigma->0) = -444.17262558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7631137E-05 (-0.7809138E-07)
number of electron 325.9999796 magnetization
augmentation part 9.1547071 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22457.54943390
-Hartree energ DENC = -37163.66937864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35081542
PAW double counting = 34869.44819869 -34199.90378187
entropy T*S EENTRO = -0.03527440
eigenvalues EBANDS = -2579.80632147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18443416 eV
energy without entropy = -444.14915976 energy(sigma->0) = -444.17267602
--------------------------------------------------------------------------------------------------------
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 -89.7372 2 -89.7659 3 -89.7355 4 -89.7357 5 -89.8627
6 -89.8754 7 -89.5971 8 -90.0788 9 -89.5966 10 -90.0727
11 -90.3454 12 -89.7045 13 -89.7403 14 -89.7151 15 -89.7918
16 -89.8525 17 -89.8496 18 -89.7142 19 -90.0699 20 -89.7290
21 -90.0809 22 -89.7334 23 -89.7765 24 -89.7365 25 -89.7379
26 -89.9642 27 -89.8665 28 -89.5702 29 -90.0831 30 -89.5988
31 -90.0713 32 -89.7097 33 -89.7403 34 -89.7106 35 -89.7820
36 -89.7954 37 -89.9346 38 -89.7323 39 -90.0685 40 -89.7388
41 -90.0784 42 -90.2392 43 -76.5212 44 -76.6774 45 -76.8652
46 -76.8672 47 -76.6099 48 -76.4045 49 -76.8666 50 -76.8678
51 -76.3668 52 -76.6480 53 -76.8586 54 -76.8649 55 -76.6518
56 -76.4794 57 -76.8673 58 -76.8614 59 -39.8712 60 -40.1700
61 -40.2026 62 -39.8329 63 -40.3164 64 -40.2001 65 -40.1733
66 -40.1706 67 -39.8110 68 -40.1776 69 -40.1999 70 -39.8168
71 -40.2014 72 -40.1689 73 -37.6167 74 -67.9173 75 -80.5679
76 -80.3752 77 -80.3621 78 -80.8598 79 -79.2968 80 -78.8026
E-fermi : -0.7708 XC(G=0): -5.5517 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1262 2.00000
2 -24.9221 2.00000
3 -24.4355 2.00000
4 -24.3497 2.00000
5 -22.9088 2.00000
6 -21.6045 2.00000
7 -21.5613 2.00000
8 -21.4619 2.00000
9 -21.0736 2.00000
10 -21.0730 2.00000
11 -21.0697 2.00000
12 -21.0673 2.00000
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14 -20.8586 2.00000
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16 -20.6864 2.00000
17 -20.6335 2.00000
18 -20.6278 2.00000
19 -20.6037 2.00000
20 -20.5725 2.00000
21 -20.5162 2.00000
22 -20.3098 2.00000
23 -15.9501 2.00000
24 -12.2411 2.00000
25 -11.5669 2.00000
26 -11.2450 2.00000
27 -11.1657 2.00000
28 -10.8281 2.00000
29 -10.8187 2.00000
30 -10.6148 2.00000
31 -10.5020 2.00000
32 -10.3209 2.00000
33 -10.2933 2.00000
34 -10.1981 2.00000
35 -10.1837 2.00000
36 -10.0961 2.00000
37 -10.0754 2.00000
38 -9.9636 2.00000
39 -9.9366 2.00000
40 -9.9179 2.00000
41 -9.6001 2.00000
42 -9.5610 2.00000
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44 -9.5065 2.00000
45 -9.3780 2.00000
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47 -9.1631 2.00000
48 -9.0501 2.00000
49 -8.9601 2.00000
50 -8.7619 2.00000
51 -8.7251 2.00000
52 -8.5889 2.00000
53 -8.5542 2.00000
54 -8.3515 2.00000
55 -8.2173 2.00000
56 -8.0183 2.00000
57 -7.9469 2.00000
58 -7.8391 2.00000
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60 -7.6735 2.00000
61 -7.5660 2.00000
62 -7.5249 2.00000
63 -7.4585 2.00000
64 -7.4306 2.00000
65 -7.0287 2.00000
66 -6.9558 2.00000
67 -6.9254 2.00000
68 -6.8869 2.00000
69 -6.8512 2.00000
70 -6.7935 2.00000
71 -6.7726 2.00000
72 -6.7242 2.00000
73 -6.6632 2.00000
74 -6.6560 2.00000
75 -6.5826 2.00000
76 -6.5324 2.00000
77 -6.4027 2.00000
78 -6.2634 2.00000
79 -6.1865 2.00000
80 -6.1254 2.00000
81 -5.8902 2.00000
82 -5.7422 2.00000
83 -5.6842 2.00000
84 -5.6247 2.00000
85 -5.6125 2.00000
86 -5.5916 2.00000
87 -5.5215 2.00000
88 -5.5125 2.00000
89 -5.4497 2.00000
90 -5.3858 2.00000
91 -5.3076 2.00000
92 -5.2318 2.00000
93 -5.2237 2.00000
94 -5.0761 2.00000
95 -5.0117 2.00000
96 -4.9426 2.00000
97 -4.8930 2.00000
98 -4.8888 2.00000
99 -4.8680 2.00000
100 -4.8060 2.00000
101 -4.7436 2.00000
102 -4.6595 2.00000
103 -4.6450 2.00000
104 -4.5947 2.00000
105 -4.5811 2.00000
106 -4.5727 2.00000
107 -4.5263 2.00000
108 -4.5190 2.00000
109 -4.4540 2.00000
110 -4.4168 2.00000
111 -4.3959 2.00000
112 -4.3690 2.00000
113 -4.3226 2.00000
114 -4.2973 2.00000
115 -4.2853 2.00000
116 -4.2578 2.00000
117 -4.1217 2.00000
118 -4.0839 2.00000
119 -4.0026 2.00000
120 -3.9956 2.00000
121 -3.9577 2.00000
122 -3.9531 2.00000
123 -3.8821 2.00000
124 -3.6458 2.00000
125 -3.6154 2.00000
126 -3.6024 2.00000
127 -3.5828 2.00000
128 -3.4919 2.00000
129 -3.4257 2.00000
130 -3.3985 2.00000
131 -3.3831 2.00000
132 -3.3626 2.00000
133 -3.3356 2.00000
134 -3.3314 2.00000
135 -3.0932 2.00000
136 -3.0602 2.00000
137 -3.0214 2.00000
138 -2.5393 2.00000
139 -2.5157 2.00000
140 -2.4371 2.00000
141 -2.3413 2.00000
142 -2.2988 2.00000
143 -2.2121 2.00000
144 -2.2087 2.00000
145 -2.1988 2.00000
146 -2.1729 2.00000
147 -2.1327 2.00000
148 -2.1248 2.00000
149 -2.1078 2.00000
150 -2.0535 2.00000
151 -2.0009 2.00000
152 -1.9509 2.00000
153 -1.8923 2.00000
154 -1.8474 2.00000
155 -1.8291 2.00000
156 -1.6987 2.00000
157 -1.6497 2.00000
158 -1.5641 2.00000
159 -1.5317 2.00000
160 -1.3363 2.00047
161 -1.0906 2.04621
162 -0.8625 1.69305
163 -0.7227 0.60588
164 -0.5378 -0.06974
165 0.4274 -0.00000
166 0.7426 -0.00000
167 0.7486 -0.00000
168 0.8199 -0.00000
169 0.8221 -0.00000
170 0.8282 -0.00000
171 0.9980 -0.00000
172 1.0236 -0.00000
173 1.0599 -0.00000
174 1.1111 -0.00000
175 1.1703 -0.00000
176 1.3187 -0.00000
177 1.3360 -0.00000
178 1.4825 -0.00000
179 1.6631 -0.00000
180 1.6938 -0.00000
181 1.8064 -0.00000
182 1.8118 -0.00000
183 2.1784 -0.00000
184 2.1882 -0.00000
185 2.2609 -0.00000
186 2.3357 -0.00000
187 2.3502 -0.00000
188 2.3901 -0.00000
189 2.5077 -0.00000
190 2.5564 -0.00000
191 2.5791 -0.00000
192 2.6063 -0.00000
193 2.6297 -0.00000
194 2.6660 -0.00000
195 2.6768 -0.00000
196 2.9209 -0.00000
197 2.9278 -0.00000
198 2.9940 -0.00000
199 3.0899 -0.00000
200 3.2605 -0.00000
201 3.2893 -0.00000
202 3.2990 -0.00000
203 3.3070 -0.00000
204 3.3196 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1251 2.00000
2 -24.9221 2.00000
3 -24.4348 2.00000
4 -24.3491 2.00000
5 -22.9084 2.00000
6 -21.4474 2.00000
7 -21.4454 2.00000
8 -21.4144 2.00000
9 -21.4125 2.00000
10 -21.2974 2.00000
11 -21.2794 2.00000
12 -20.7542 2.00000
13 -20.7523 2.00000
14 -20.7192 2.00000
15 -20.7144 2.00000
16 -20.7115 2.00000
17 -20.6855 2.00000
18 -20.6527 2.00000
19 -20.5924 2.00000
20 -20.5225 2.00000
21 -20.4779 2.00000
22 -20.4526 2.00000
23 -15.9495 2.00000
24 -11.7148 2.00000
25 -11.7060 2.00000
26 -11.1005 2.00000
27 -11.0731 2.00000
28 -10.8657 2.00000
29 -10.8219 2.00000
30 -10.7086 2.00000
31 -10.6964 2.00000
32 -10.6258 2.00000
33 -10.5125 2.00000
34 -10.4454 2.00000
35 -10.3954 2.00000
36 -10.2317 2.00000
37 -10.1861 2.00000
38 -10.1680 2.00000
39 -10.1252 2.00000
40 -9.6334 2.00000
41 -9.6104 2.00000
42 -9.5596 2.00000
43 -9.4831 2.00000
44 -9.4435 2.00000
45 -9.3502 2.00000
46 -9.2850 2.00000
47 -9.2818 2.00000
48 -9.2241 2.00000
49 -9.1812 2.00000
50 -8.5870 2.00000
51 -8.5523 2.00000
52 -8.5315 2.00000
53 -8.3388 2.00000
54 -8.3318 2.00000
55 -8.2558 2.00000
56 -8.1627 2.00000
57 -7.9409 2.00000
58 -7.8266 2.00000
59 -7.6639 2.00000
60 -7.4331 2.00000
61 -7.4239 2.00000
62 -7.3614 2.00000
63 -7.3441 2.00000
64 -7.2312 2.00000
65 -7.2185 2.00000
66 -6.9595 2.00000
67 -6.8776 2.00000
68 -6.7744 2.00000
69 -6.7479 2.00000
70 -6.6556 2.00000
71 -6.5821 2.00000
72 -6.5202 2.00000
73 -6.4989 2.00000
74 -6.3938 2.00000
75 -6.2532 2.00000
76 -5.9801 2.00000
77 -5.9131 2.00000
78 -5.8687 2.00000
79 -5.8293 2.00000
80 -5.7810 2.00000
81 -5.7422 2.00000
82 -5.7050 2.00000
83 -5.6267 2.00000
84 -5.5470 2.00000
85 -5.5240 2.00000
86 -5.4576 2.00000
87 -5.3957 2.00000
88 -5.3445 2.00000
89 -5.3256 2.00000
90 -5.3000 2.00000
91 -5.2760 2.00000
92 -5.2639 2.00000
93 -5.2221 2.00000
94 -5.1628 2.00000
95 -5.1116 2.00000
96 -5.0750 2.00000
97 -5.0256 2.00000
98 -4.8919 2.00000
99 -4.8767 2.00000
100 -4.8561 2.00000
101 -4.8376 2.00000
102 -4.7906 2.00000
103 -4.7814 2.00000
104 -4.7622 2.00000
105 -4.6990 2.00000
106 -4.6502 2.00000
107 -4.5683 2.00000
108 -4.5526 2.00000
109 -4.5170 2.00000
110 -4.4384 2.00000
111 -4.4293 2.00000
112 -4.4015 2.00000
113 -4.3599 2.00000
114 -4.3402 2.00000
115 -4.2347 2.00000
116 -4.2139 2.00000
117 -4.1831 2.00000
118 -4.1549 2.00000
119 -4.0930 2.00000
120 -4.0682 2.00000
121 -3.9597 2.00000
122 -3.9422 2.00000
123 -3.8555 2.00000
124 -3.8244 2.00000
125 -3.7861 2.00000
126 -3.7280 2.00000
127 -3.7133 2.00000
128 -3.6934 2.00000
129 -3.5696 2.00000
130 -3.5235 2.00000
131 -3.4020 2.00000
132 -3.3432 2.00000
133 -3.3140 2.00000
134 -3.2462 2.00000
135 -3.2186 2.00000
136 -3.1523 2.00000
137 -3.1415 2.00000
138 -3.0491 2.00000
139 -2.9822 2.00000
140 -2.9632 2.00000
141 -2.9499 2.00000
142 -2.9076 2.00000
143 -2.7853 2.00000
144 -2.7524 2.00000
145 -2.5836 2.00000
146 -2.5052 2.00000
147 -2.2954 2.00000
148 -2.2202 2.00000
149 -2.2168 2.00000
150 -2.1010 2.00000
151 -2.0982 2.00000
152 -2.0502 2.00000
153 -2.0374 2.00000
154 -1.9282 2.00000
155 -1.9250 2.00000
156 -1.8897 2.00000
157 -1.8108 2.00000
158 -1.8038 2.00000
159 -1.7435 2.00000
160 -1.7328 2.00000
161 -1.6260 2.00000
162 -1.5859 2.00000
163 -1.5242 2.00000
164 -0.7216 0.59742
165 0.4874 -0.00000
166 0.4948 -0.00000
167 0.9598 -0.00000
168 0.9619 -0.00000
169 1.6494 -0.00000
170 1.6806 -0.00000
171 1.7275 -0.00000
172 1.7328 -0.00000
173 1.7489 -0.00000
174 1.7649 -0.00000
175 1.9033 -0.00000
176 1.9114 -0.00000
177 2.1008 -0.00000
178 2.1138 -0.00000
179 2.3115 -0.00000
180 2.3159 -0.00000
181 2.3716 -0.00000
182 2.3876 -0.00000
183 2.4796 -0.00000
184 2.4872 -0.00000
185 2.4964 -0.00000
186 2.5104 -0.00000
187 2.5273 -0.00000
188 2.5344 -0.00000
189 2.7141 -0.00000
190 2.7189 -0.00000
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192 2.7610 -0.00000
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195 3.4439 -0.00000
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197 3.5332 -0.00000
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199 3.6051 -0.00000
200 3.6132 -0.00000
201 3.6313 -0.00000
202 3.6376 -0.00000
203 3.7349 -0.00000
204 3.7489 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1256 2.00000
2 -24.9216 2.00000
3 -24.4352 2.00000
4 -24.3494 2.00000
5 -22.9084 2.00000
6 -21.5876 2.00000
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10 -21.0725 2.00000
11 -21.0700 2.00000
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14 -20.8586 2.00000
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16 -20.6858 2.00000
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19 -20.6045 2.00000
20 -20.5927 2.00000
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25 -11.9613 2.00000
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95 -5.2532 2.00000
96 -5.1956 2.00000
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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 28392.15171-33847.59917 27912.93132 136.72855 -124.13178 -91.40162
Hartree 32830.29256-27563.66721 31896.88434 114.22054 -128.49374 -64.62848
E(xc) -1327.84525 -1329.27203 -1327.34082 0.15132 -0.03338 -0.14262
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Kinetic 4562.02494 4553.27703 4503.98337 15.92830 -9.84245 9.98150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1412454 -17.5549972 -19.5621313 0.0307358 -1.3634325 -1.1262918
in kB -3.1546235 -13.3726454 -14.9015942 0.0234132 -1.0386045 -0.8579609
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.466E+02 -.444E+03 -.244E+02 0.688E+02 0.465E+03 0.304E+02 -.221E+02 -.214E+02 -.596E+01 0.141E-03 -.538E-02 0.421E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.623E+01 0.752E-05 0.374E-02 -.144E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.650E+01 0.925E-04 0.326E-02 -.264E-03
-.455E+02 -.449E+03 0.576E+01 0.679E+02 0.470E+03 -.121E+02 -.224E+02 -.207E+02 0.635E+01 0.458E-04 -.504E-02 -.708E-03
-.656E+01 -.202E+03 -.103E+02 0.580E+01 0.197E+03 -.749E+01 0.726E+00 0.456E+01 0.177E+02 0.405E-04 -.576E-02 0.952E-03
0.261E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.572E+02 0.238E+02 0.209E+02 0.644E+01 0.301E-04 0.278E-02 -.493E-03
0.261E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.602E+01 0.135E-03 0.340E-02 0.849E-03
0.399E+02 -.850E+02 0.311E+02 -.450E+02 0.859E+02 -.356E+02 0.509E+01 -.868E+00 0.449E+01 0.215E-03 -.886E-03 0.173E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.819E+00 -.466E+01 -.194E-04 0.551E-03 0.240E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.860E+00 0.470E+01 0.414E-04 0.449E-03 -.963E-04
0.421E+02 -.858E+02 -.292E+02 -.473E+02 0.869E+02 0.336E+02 0.515E+01 -.110E+01 -.445E+01 0.167E-03 -.866E-03 -.142E-03
0.513E+02 -.115E+03 -.545E+01 -.577E+02 0.121E+03 0.355E+01 0.616E+01 -.527E+01 0.189E+01 0.223E-03 -.111E-02 0.154E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.855E+00 -.470E+01 0.331E-04 0.428E-03 -.551E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.528E+01 0.853E+00 0.465E+01 0.102E-03 0.525E-03 0.259E-04
-.328E+02 -.117E+03 0.245E+02 0.382E+02 0.123E+03 -.249E+02 -.542E+01 -.595E+01 0.337E+00 0.699E-04 -.104E-02 -.403E-04
0.377E+02 -.822E+02 0.292E+02 -.428E+02 0.831E+02 -.336E+02 0.514E+01 -.905E+00 0.440E+01 0.175E-03 -.867E-03 0.126E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.833E+00 -.467E+01 0.135E-03 0.544E-03 0.143E-03
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.857E+00 0.470E+01 0.910E-04 0.448E-03 -.141E-03
0.348E+02 -.853E+02 -.334E+02 -.398E+02 0.863E+02 0.378E+02 0.505E+01 -.101E+01 -.443E+01 0.163E-03 -.867E-03 -.194E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 0.115E-03 0.424E-03 0.407E-05
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.832E+00 0.466E+01 0.133E-03 0.523E-03 -.103E-04
0.194E+02 -.127E+03 -.232E+02 -.197E+02 0.132E+03 0.234E+02 0.397E+00 -.524E+01 -.357E+00 -.583E-03 -.274E-02 0.903E-03
0.252E+02 -.473E+03 -.357E+02 -.261E+02 0.474E+03 0.367E+02 0.835E+00 -.636E+00 -.842E+00 -.927E-03 -.897E-02 0.177E-02
-.213E+03 -.755E+03 -.578E+02 0.254E+03 0.769E+03 0.503E+02 -.415E+02 -.143E+02 0.744E+01 0.726E-03 -.736E-02 0.184E-02
-.218E+02 -.754E+03 0.343E+03 0.290E+02 0.773E+03 -.386E+03 -.708E+01 -.189E+02 0.438E+02 -.179E-02 -.886E-02 -.157E-02
0.438E+02 -.786E+03 -.332E+03 -.526E+02 0.803E+03 0.376E+03 0.877E+01 -.170E+02 -.434E+02 0.305E-03 -.635E-02 0.187E-02
0.198E+03 -.742E+03 0.465E+02 -.237E+03 0.754E+03 -.399E+02 0.390E+02 -.121E+02 -.667E+01 -.708E-03 -.741E-02 0.898E-04
0.117E+03 -.842E+03 -.171E+03 -.121E+03 0.856E+03 0.176E+03 0.398E+01 -.137E+02 -.588E+01 -.735E-02 0.276E-02 0.120E-01
-.179E+03 -.737E+03 0.261E+03 0.185E+03 0.737E+03 -.269E+03 -.609E+01 0.652E+00 0.844E+01 0.682E-02 -.482E-02 -.932E-02
-----------------------------------------------------------------------------------------------
-.664E+02 0.153E+02 0.114E+02 0.114E-12 0.114E-12 0.000E+00 0.665E+02 -.153E+02 -.115E+02 -.119E-02 -.714E-01 0.875E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50122 7.77784 0.68294 0.002390 0.008521 0.002647
6.50507 9.75481 4.82034 -0.001099 0.010623 -0.003486
0.75369 7.77562 2.09111 0.001487 0.004944 0.004189
0.75593 9.70503 3.44478 -0.002334 0.009505 0.012273
6.55771 13.70558 4.73093 0.009639 0.013988 0.019962
0.79433 13.61473 3.33492 -0.005999 -0.016006 -0.008229
6.51247 11.61837 0.70208 0.005413 -0.007226 0.016321
6.47567 5.80828 4.79175 0.002043 -0.002012 -0.003516
0.76420 11.61252 2.09379 -0.012998 -0.014488 -0.017605
0.72736 5.78909 3.40229 0.002366 -0.000975 0.006711
2.55049 16.64753 5.73295 -0.069473 -0.091115 0.048969
6.50440 7.79242 6.11834 0.002792 0.001414 0.005448
6.50702 9.71695 10.17735 0.008511 0.023626 -0.008378
0.75749 7.80545 7.51895 0.003421 0.007762 -0.000311
0.76276 9.78784 8.80357 -0.007113 -0.004681 0.003668
6.51286 13.61485 10.28063 0.001818 -0.005583 0.019650
0.77409 13.71905 8.92631 -0.000736 0.056908 -0.005470
6.51502 11.75281 6.09639 -0.004220 -0.011357 -0.001451
6.47554 5.78759 10.21617 0.001819 -0.003798 -0.007598
0.75985 11.78722 7.51401 -0.001932 -0.034164 -0.015411
0.72896 5.80949 8.83111 0.001689 0.006262 -0.001900
2.66959 7.77727 0.68321 -0.003196 -0.002897 0.001492
2.67298 9.75905 4.81900 0.000597 -0.013282 -0.016297
4.58530 7.77699 2.09035 -0.002243 0.010541 0.007173
4.59042 9.70616 3.44471 0.001756 0.031886 0.005069
2.71645 13.67610 4.70208 -0.011147 -0.016712 0.003237
4.64476 13.63675 3.34551 0.004969 -0.014021 0.010413
2.68474 11.60805 0.71944 0.008297 -0.034876 0.041768
2.64395 5.80363 4.79023 -0.000287 0.007160 -0.000744
4.60471 11.62462 2.10524 0.025164 -0.005719 -0.033102
4.55997 5.79182 3.40254 -0.000824 -0.005463 0.006273
2.67127 7.79182 6.11508 -0.000473 0.001126 0.002181
2.67797 9.71770 10.18210 -0.006939 0.001539 -0.011223
4.58692 7.79869 7.51614 -0.001399 -0.006103 -0.007903
4.59092 9.77318 8.80183 0.006165 -0.011543 0.012965
2.67154 13.59162 10.30920 0.057923 -0.009016 0.014302
4.57452 13.66575 8.93011 0.045789 -0.054922 0.030418
2.67544 11.75332 6.10004 0.000525 -0.046570 0.011361
2.64434 5.78675 10.21694 -0.001331 -0.003973 -0.005626
4.59510 11.75848 7.50280 -0.002016 -0.017234 0.012514
4.55984 5.80669 8.83017 -0.002322 -0.001560 0.002212
4.57488 16.68979 8.05285 -0.036957 -0.010511 -0.014474
2.72546 15.01569 5.65414 -0.002581 0.170208 0.032710
0.85445 14.93483 2.29422 -0.008779 0.003760 0.002921
2.55983 4.50437 5.86432 0.002989 0.009764 -0.000439
0.64169 4.47959 2.34064 0.002980 0.002051 0.002363
2.77892 14.90998 0.50675 0.004822 0.011488 0.018386
0.98505 15.17274 8.16445 0.018712 -0.198843 0.072420
2.55843 4.48065 0.44511 0.003779 -0.000046 -0.001276
0.64424 4.52188 7.74330 0.003662 0.002833 0.003441
6.54018 15.04111 5.70490 -0.061683 -0.072347 -0.003719
4.70725 14.94303 2.29185 0.000080 0.009456 0.003046
6.39005 4.51059 5.86731 0.003239 -0.001394 -0.000891
4.47559 4.48331 2.33998 0.002565 -0.003273 0.001387
6.60309 14.93236 0.48467 0.005979 0.029962 0.007029
4.55794 15.05220 8.05669 -0.041251 0.067168 -0.035911
6.39088 4.48159 0.44428 0.001212 -0.000815 -0.000779
4.47491 4.51649 7.74577 0.004111 -0.002152 0.001340
0.09031 15.02733 1.63910 -0.008901 0.004223 0.002184
7.15074 4.42653 6.51916 0.001190 -0.000803 0.000316
1.40044 4.39062 1.68893 0.001105 -0.001216 -0.000501
2.01161 15.03499 1.14986 -0.013740 0.010484 0.014417
0.24271 15.76579 7.95280 -0.186180 0.112433 -0.005981
7.14925 4.39319 1.09671 0.000738 -0.001859 0.000753
1.40609 4.43281 7.09335 0.000090 -0.000241 0.000885
7.21754 15.74754 5.64055 0.005934 0.055791 -0.040324
3.93297 15.04041 1.64848 -0.000139 0.006289 0.007012
3.31979 4.41861 6.51651 0.001275 0.003622 -0.000287
5.23387 4.39468 1.68767 0.001462 -0.002454 -0.001278
5.83876 15.04604 1.13793 0.000477 -0.004912 -0.014211
3.31712 4.39297 1.09709 0.001423 -0.002141 0.001633
5.23611 4.43034 7.09468 0.001920 -0.001036 -0.000546
3.38771 18.40094 7.03487 0.069890 -0.508164 -0.117966
3.46783 17.31957 6.96056 -0.113959 -0.099266 0.156619
6.11365 17.09470 7.80679 0.041594 -0.022641 -0.057750
2.77592 17.21593 4.26040 0.141405 0.003013 -0.017677
4.29137 17.22432 9.53193 -0.017148 -0.034222 0.071133
0.96273 16.92345 5.95033 -0.023380 -0.040580 -0.052679
3.44641 19.86311 6.99006 0.233881 0.263307 -0.339067
4.42747 19.40494 5.58834 -0.098310 0.482557 0.152795
-----------------------------------------------------------------------------------
total drift: 0.025887 0.014257 0.003780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1844341568 eV
energy without entropy= -444.1491597606 energy(sigma->0) = -444.17267602
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.923 0.165 1.793
6 0.710 0.926 0.152 1.788
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.628 0.950 0.477 2.055
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.703
16 0.711 0.925 0.152 1.787
17 0.705 0.923 0.164 1.793
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.716
26 0.704 0.920 0.170 1.795
27 0.711 0.923 0.152 1.786
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.935 0.058 1.720
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.710 0.932 0.154 1.796
37 0.704 0.922 0.173 1.798
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.956 0.486 2.070
43 1.236 2.972 0.005 4.214
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.942 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.977 0.005 4.218
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 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.004 0.000 0.136
74 0.962 2.257 0.007 3.227
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.752 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.499 3.576 0.003 5.077
80 1.502 3.549 0.002 5.053
--------------------------------------------------
tot 61.82 110.38 5.01 177.21
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 786.890
User time (sec): 785.095
System time (sec): 1.796
Elapsed time (sec): 787.020
Maximum memory used (kb): 1594792.
Average memory used (kb): N/A
Minor page faults: 180612
Major page faults: 0
Voluntary context switches: 8574