iterations/neb0_image09_iter40_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 17:12:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.660 0.518- 76 1.62 43 1.71 80 1.72 74 1.73 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.35 38 2.37
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.435- 43 1.62 27 2.37 6 2.37 38 2.37
27 0.607 0.542 0.311- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 18 2.38 38 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.589 0.663 0.745- 75 1.59 77 1.60 56 1.66 74 1.69
43 0.337 0.592 0.523- 26 1.62 11 1.71
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.781- 63 1.01 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.744- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.109 0.626 0.703- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.951 0.622 0.532- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.439 0.752 0.652- 79 0.99
74 0.443 0.689 0.646- 42 1.69 11 1.73
75 0.786 0.680 0.720- 42 1.59
76 0.265 0.682 0.392- 11 1.62
77 0.545 0.679 0.883- 42 1.60
78 0.141 0.662 0.586- 11 1.76
79 0.436 0.791 0.660- 73 0.99
80 0.554 0.659 0.453- 11 1.72
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)
0.849570900 0.307974490 0.062558480
0.850208710 0.385297850 0.444330020
0.099514850 0.307654300 0.192520840
0.099627250 0.383608910 0.317763780
0.859964800 0.542834520 0.439739470
0.104067770 0.537887730 0.305210970
0.847908630 0.459006620 0.066470990
0.845897000 0.229998210 0.442226560
0.099513400 0.458698400 0.192531540
0.095647190 0.229210690 0.313639520
0.349721160 0.659762930 0.518043500
0.850117440 0.308227870 0.565162920
0.849494880 0.384633300 0.938903130
0.099854660 0.309592450 0.694652480
0.100608100 0.388256300 0.813098090
0.852404560 0.537565720 0.951041580
0.103528530 0.543296580 0.820661820
0.851187430 0.464349440 0.560266150
0.845957590 0.229298630 0.942562100
0.101266150 0.466704140 0.690378350
0.096149460 0.230490970 0.814942470
0.349579900 0.307995520 0.062660730
0.350068560 0.385174860 0.443615060
0.599619030 0.308167590 0.192455520
0.600643750 0.384055860 0.318228290
0.352532170 0.541143540 0.434836630
0.607374890 0.541722010 0.311438020
0.353760000 0.458894160 0.068897510
0.345517980 0.229694700 0.442064830
0.602541320 0.460937180 0.199003720
0.595802290 0.229735240 0.313872150
0.349106140 0.308007210 0.564747940
0.351080810 0.384857430 0.939728980
0.599431340 0.308736960 0.693562530
0.600123330 0.386838980 0.812273830
0.353853690 0.537128870 0.953452060
0.600950780 0.541733000 0.818725050
0.351567760 0.464265060 0.560274620
0.346214680 0.229288150 0.942691500
0.601393690 0.465003890 0.690836140
0.595991370 0.229997780 0.814604370
0.589341700 0.662718990 0.744767500
0.337374980 0.592363040 0.523102490
0.113053380 0.589463810 0.208425170
0.334869310 0.178137600 0.540331930
0.084573350 0.177476790 0.215915380
0.363967560 0.589408530 0.046783850
0.109432770 0.604297910 0.781293450
0.334852490 0.177797790 0.041059450
0.084958790 0.179976700 0.713845670
0.874578140 0.590952410 0.539624490
0.616626100 0.591451600 0.210099020
0.834610480 0.178550960 0.540746460
0.585024580 0.178097240 0.215872300
0.861415410 0.590074840 0.043964510
0.595735580 0.597185920 0.744003680
0.834867490 0.177796670 0.040894800
0.584764150 0.179209440 0.714285360
0.012786180 0.594360700 0.149015850
0.933756910 0.175317680 0.600994710
0.183576940 0.173911370 0.155795190
0.263607480 0.594150350 0.106800150
0.109428480 0.626125850 0.703002730
0.933879310 0.174102310 0.100988070
0.184538100 0.176067970 0.654141160
0.951225040 0.622160330 0.532329930
0.514963750 0.595586510 0.151542600
0.433899940 0.174722500 0.600570030
0.684002540 0.174450980 0.155747140
0.762722220 0.594598820 0.105633970
0.433845400 0.174269670 0.101212150
0.684104620 0.175630210 0.654271840
0.439451680 0.752458840 0.651525200
0.443379350 0.689018950 0.645913470
0.785797100 0.680499230 0.719976110
0.265002520 0.682369790 0.392112240
0.544995510 0.679486540 0.883349290
0.141005290 0.662321790 0.586003020
0.436357620 0.791228450 0.660245330
0.554306510 0.658907180 0.453391360
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)
0.84957090 0.30797449 0.06255848
0.85020871 0.38529785 0.44433002
0.09951485 0.30765430 0.19252084
0.09962725 0.38360891 0.31776378
0.85996480 0.54283452 0.43973947
0.10406777 0.53788773 0.30521097
0.84790863 0.45900662 0.06647099
0.84589700 0.22999821 0.44222656
0.09951340 0.45869840 0.19253154
0.09564719 0.22921069 0.31363952
0.34972116 0.65976293 0.51804350
0.85011744 0.30822787 0.56516292
0.84949488 0.38463330 0.93890313
0.09985466 0.30959245 0.69465248
0.10060810 0.38825630 0.81309809
0.85240456 0.53756572 0.95104158
0.10352853 0.54329658 0.82066182
0.85118743 0.46434944 0.56026615
0.84595759 0.22929863 0.94256210
0.10126615 0.46670414 0.69037835
0.09614946 0.23049097 0.81494247
0.34957990 0.30799552 0.06266073
0.35006856 0.38517486 0.44361506
0.59961903 0.30816759 0.19245552
0.60064375 0.38405586 0.31822829
0.35253217 0.54114354 0.43483663
0.60737489 0.54172201 0.31143802
0.35376000 0.45889416 0.06889751
0.34551798 0.22969470 0.44206483
0.60254132 0.46093718 0.19900372
0.59580229 0.22973524 0.31387215
0.34910614 0.30800721 0.56474794
0.35108081 0.38485743 0.93972898
0.59943134 0.30873696 0.69356253
0.60012333 0.38683898 0.81227383
0.35385369 0.53712887 0.95345206
0.60095078 0.54173300 0.81872505
0.35156776 0.46426506 0.56027462
0.34621468 0.22928815 0.94269150
0.60139369 0.46500389 0.69083614
0.59599137 0.22999778 0.81460437
0.58934170 0.66271899 0.74476750
0.33737498 0.59236304 0.52310249
0.11305338 0.58946381 0.20842517
0.33486931 0.17813760 0.54033193
0.08457335 0.17747679 0.21591538
0.36396756 0.58940853 0.04678385
0.10943277 0.60429791 0.78129345
0.33485249 0.17779779 0.04105945
0.08495879 0.17997670 0.71384567
0.87457814 0.59095241 0.53962449
0.61662610 0.59145160 0.21009902
0.83461048 0.17855096 0.54074646
0.58502458 0.17809724 0.21587230
0.86141541 0.59007484 0.04396451
0.59573558 0.59718592 0.74400368
0.83486749 0.17779667 0.04089480
0.58476415 0.17920944 0.71428536
0.01278618 0.59436070 0.14901585
0.93375691 0.17531768 0.60099471
0.18357694 0.17391137 0.15579519
0.26360748 0.59415035 0.10680015
0.10942848 0.62612585 0.70300273
0.93387931 0.17410231 0.10098807
0.18453810 0.17606797 0.65414116
0.95122504 0.62216033 0.53232993
0.51496375 0.59558651 0.15154260
0.43389994 0.17472250 0.60057003
0.68400254 0.17445098 0.15574714
0.76272222 0.59459882 0.10563397
0.43384540 0.17426967 0.10121215
0.68410462 0.17563021 0.65427184
0.43945168 0.75245884 0.65152520
0.44337935 0.68901895 0.64591347
0.78579710 0.68049923 0.71997611
0.26500252 0.68236979 0.39211224
0.54499551 0.67948654 0.88334929
0.14100529 0.66232179 0.58600302
0.43635762 0.79122845 0.66024533
0.55430651 0.65890718 0.45339136
position of ions in cartesian coordinates (Angst):
6.51034676 7.79982353 0.67796251
6.51523437 9.75813041 4.81531995
0.76259225 7.79171433 2.08639840
0.76345358 9.71535598 3.44368870
6.58999626 13.74793562 4.76557097
0.79748173 13.62265223 3.30765064
6.49760862 11.62489346 0.72036340
6.48219330 5.82498067 4.79252421
0.76258114 11.61708742 2.08651436
0.73295398 5.80503578 3.39899302
2.67994822 16.70928792 5.61417210
6.51453495 7.80624068 6.12481751
6.50976421 9.74129988 10.17513733
0.76519625 7.84080031 7.52812954
0.77096993 9.83305671 8.81175541
6.53206138 13.61449694 10.30668487
0.79334948 13.75963784 8.89372552
6.52273439 11.76020679 6.07174994
6.48265761 5.80726296 10.21479054
0.77601263 11.81984239 7.48180968
0.73680293 5.83746040 8.83174343
2.67886573 7.80035614 0.67907062
2.68261038 9.75501554 4.80757175
4.59494059 7.80471402 2.08569051
4.60279312 9.72667552 3.44872272
2.70148927 13.70510952 4.71243762
4.65437452 13.71975997 3.37513480
2.71089826 11.62204527 0.74666023
2.64773883 5.81729391 4.79077150
4.61733439 11.67378721 2.15665505
4.56569253 5.81832064 3.40151410
2.67523526 7.80065220 6.12032026
2.69036736 9.74697624 10.18408729
4.59350230 7.81913400 7.51631746
4.59880509 9.79716138 8.80282269
2.71161621 13.60343319 10.33280787
4.60514592 13.72003830 8.87273624
2.69409890 11.75806976 6.07184173
2.65307771 5.80699754 10.21619289
4.60853999 11.77678152 7.48677087
4.56714147 5.82496978 8.82807935
4.51618438 16.78415368 8.07123904
2.58533821 15.00230482 5.66899769
0.86633936 14.92887834 2.25875776
2.56613701 4.51154849 5.85571761
0.64809404 4.49481268 2.33993111
2.78911981 14.92747831 0.50700875
0.83859426 15.30456973 8.46708025
2.56600812 4.50294239 0.44497194
0.65104770 4.55812590 7.73613113
6.70197974 14.96657893 5.84805090
4.72526747 14.97922151 2.27689771
6.39570357 4.52201732 5.86020998
4.48310186 4.51052632 2.33946424
6.60111243 14.94435341 0.47645483
4.56518132 15.12445005 8.06296132
6.39767306 4.50291402 0.44318758
4.48110616 4.53869412 7.74089616
0.09798178 15.05289796 1.61492351
7.15547258 4.44013063 6.51313593
1.40676845 4.40451414 1.68839298
2.02005048 15.04757059 1.15742099
0.83856139 15.85738850 7.61862337
7.15641054 4.40934992 1.09443397
1.41413391 4.45913262 7.08909783
7.28933260 15.75695695 5.76899786
3.94621871 15.08394307 1.64230656
3.32501863 4.42505698 6.50853356
5.24157986 4.41818041 1.68787225
5.84481664 15.05892864 1.14478280
3.32460068 4.41358852 1.09686238
5.24236211 4.44804582 7.09051404
3.36756217 19.05692307 7.06074799
3.39766030 17.45023173 6.99993221
6.02164176 17.23445960 7.80256830
2.03074081 17.28183378 4.24942229
4.17635509 17.20881201 9.57308593
1.08053764 16.77409412 6.35066709
3.34385208 20.03880997 7.15525030
4.24770622 16.68761502 4.91352005
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096923E+04 (-0.1161142E+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 = 24135.00083636
-Hartree energ DENC = -38309.40040157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25326449
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00098477
eigenvalues EBANDS = -539.01927071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.92276623 eV
energy without entropy = 2096.92178146 energy(sigma->0) = 2096.92243797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239782E+04 (-0.2149914E+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 = 24135.00083636
-Hartree energ DENC = -38309.40040157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25326449
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01537162
eigenvalues EBANDS = -2778.81595044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.85952666 eV
energy without entropy = -142.87489827 energy(sigma->0) = -142.86465053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3235747E+03 (-0.3202311E+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 = 24135.00083636
-Hartree energ DENC = -38309.40040157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25326449
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01494580
eigenvalues EBANDS = -3102.36038295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.43427658 eV
energy without entropy = -466.41933078 energy(sigma->0) = -466.42929465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1275777E+02 (-0.1270922E+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 = 24135.00083636
-Hartree energ DENC = -38309.40040157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25326449
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01573108
eigenvalues EBANDS = -3115.11736406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.19204298 eV
energy without entropy = -479.17631189 energy(sigma->0) = -479.18679928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4592334E+00 (-0.4589870E+00)
number of electron 325.9999805 magnetization
augmentation part 12.2042771 magnetization
Broyden mixing:
rms(total) = 0.42739E+01 rms(broyden)= 0.42706E+01
rms(prec ) = 0.44570E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38309.40040157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25326449
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01575419
eigenvalues EBANDS = -3115.57657438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.65127641 eV
energy without entropy = -479.63552221 energy(sigma->0) = -479.64602501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3252619E+02 (-0.1426392E+02)
number of electron 325.9999839 magnetization
augmentation part 9.4439319 magnetization
Broyden mixing:
rms(total) = 0.27132E+01 rms(broyden)= 0.27113E+01
rms(prec ) = 0.27740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38714.76773315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48193983
PAW double counting = 19908.97297523 -19239.99338243
entropy T*S EENTRO = 0.01055796
eigenvalues EBANDS = -2697.71215554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.12508754 eV
energy without entropy = -447.13564550 energy(sigma->0) = -447.12860686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1923989E+01 (-0.7482366E+01)
number of electron 325.9999847 magnetization
augmentation part 9.1049967 magnetization
Broyden mixing:
rms(total) = 0.13647E+01 rms(broyden)= 0.13629E+01
rms(prec ) = 0.14315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
1.1970 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38769.75221207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48431083
PAW double counting = 26903.56478179 -26234.60957296
entropy T*S EENTRO = -0.01472449
eigenvalues EBANDS = -2648.60436992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.04907624 eV
energy without entropy = -449.03435175 energy(sigma->0) = -449.04416808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.2815695E+01 (-0.8094648E+00)
number of electron 325.9999843 magnetization
augmentation part 9.0870306 magnetization
Broyden mixing:
rms(total) = 0.85530E+00 rms(broyden)= 0.85360E+00
rms(prec ) = 0.90730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
1.4687 1.1529 0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38777.72401593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04080895
PAW double counting = 30842.48489886 -30173.12033844
entropy T*S EENTRO = -0.02407358
eigenvalues EBANDS = -2640.77337200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23338156 eV
energy without entropy = -446.20930798 energy(sigma->0) = -446.22535704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5583143E+00 (-0.1447771E+01)
number of electron 325.9999842 magnetization
augmentation part 9.4123823 magnetization
Broyden mixing:
rms(total) = 0.48409E+00 rms(broyden)= 0.48116E+00
rms(prec ) = 0.56097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.1899 0.9658 0.9658 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38797.32089040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75273918
PAW double counting = 33202.50897834 -32533.02800493
entropy T*S EENTRO = -0.00683214
eigenvalues EBANDS = -2623.58039653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.79169591 eV
energy without entropy = -446.78486377 energy(sigma->0) = -446.78941853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.7962197E+00 (-0.6354060E-01)
number of electron 325.9999841 magnetization
augmentation part 9.1929031 magnetization
Broyden mixing:
rms(total) = 0.34219E+00 rms(broyden)= 0.33974E+00
rms(prec ) = 0.37760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
2.2555 1.0775 1.0775 0.8331 0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.88853482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51944360
PAW double counting = 34985.32711023 -34316.10163681
entropy T*S EENTRO = -0.04889083
eigenvalues EBANDS = -2598.68567814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99547621 eV
energy without entropy = -445.94658538 energy(sigma->0) = -445.97917927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1125045E+00 (-0.2508587E+00)
number of electron 325.9999844 magnetization
augmentation part 9.3249207 magnetization
Broyden mixing:
rms(total) = 0.41066E+00 rms(broyden)= 0.40810E+00
rms(prec ) = 0.47919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
2.3031 1.4976 0.9473 0.9473 0.5512 0.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38828.86038021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91787676
PAW double counting = 35025.23295230 -34355.94330742
entropy T*S EENTRO = 0.01401419
eigenvalues EBANDS = -2594.35184688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10798070 eV
energy without entropy = -446.12199489 energy(sigma->0) = -446.11265209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1102601E+00 (-0.2079111E+00)
number of electron 325.9999842 magnetization
augmentation part 9.1319269 magnetization
Broyden mixing:
rms(total) = 0.30993E+00 rms(broyden)= 0.30660E+00
rms(prec ) = 0.34925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
2.3310 2.3310 0.9655 0.9655 0.9574 0.5175 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38827.43953965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12215855
PAW double counting = 35024.08709871 -34354.75825811
entropy T*S EENTRO = -0.04942911
eigenvalues EBANDS = -2595.84246151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99772055 eV
energy without entropy = -445.94829144 energy(sigma->0) = -445.98124418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3898526E-01 (-0.1640838E+00)
number of electron 325.9999844 magnetization
augmentation part 9.3249689 magnetization
Broyden mixing:
rms(total) = 0.35641E+00 rms(broyden)= 0.35417E+00
rms(prec ) = 0.41230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.3795 2.3795 0.9570 0.9570 0.9239 0.6996 0.4764 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38825.20041616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87424378
PAW double counting = 34714.16576146 -34044.68400600
entropy T*S EENTRO = -0.01649002
eigenvalues EBANDS = -2598.05850944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03670582 eV
energy without entropy = -446.02021579 energy(sigma->0) = -446.03120914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.9161753E-01 (-0.3325445E-01)
number of electron 325.9999842 magnetization
augmentation part 9.2357466 magnetization
Broyden mixing:
rms(total) = 0.32409E-01 rms(broyden)= 0.25871E-01
rms(prec ) = 0.30915E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
2.4417 2.4417 1.1516 0.9541 0.9541 0.7247 0.7247 0.4770 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38824.41356403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97817962
PAW double counting = 34717.32681868 -34047.84699673
entropy T*S EENTRO = -0.07623605
eigenvalues EBANDS = -2598.79600033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94508828 eV
energy without entropy = -445.86885223 energy(sigma->0) = -445.91967627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1067258E-01 (-0.2171350E-02)
number of electron 325.9999842 magnetization
augmentation part 9.2184443 magnetization
Broyden mixing:
rms(total) = 0.64580E-01 rms(broyden)= 0.64015E-01
rms(prec ) = 0.73233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
2.5779 2.5779 1.2057 0.8836 0.8836 0.8346 0.8346 0.6291 0.4815 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38824.63598082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02598654
PAW double counting = 34713.82999020 -34044.34469654
entropy T*S EENTRO = -0.07834397
eigenvalues EBANDS = -2598.63542684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95576087 eV
energy without entropy = -445.87741689 energy(sigma->0) = -445.92964621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3763355E-03 (-0.7252908E-03)
number of electron 325.9999842 magnetization
augmentation part 9.2386278 magnetization
Broyden mixing:
rms(total) = 0.20633E-01 rms(broyden)= 0.20174E-01
rms(prec ) = 0.25246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.8959 2.3413 1.6178 0.9866 0.9866 0.8903 0.7133 0.7133 0.5767 0.4744
0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38824.59912573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03693100
PAW double counting = 34668.17173489 -33998.67306316
entropy T*S EENTRO = -0.07792664
eigenvalues EBANDS = -2598.69664546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95538453 eV
energy without entropy = -445.87745789 energy(sigma->0) = -445.92940898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2051438E-02 (-0.2594839E-03)
number of electron 325.9999842 magnetization
augmentation part 9.2265680 magnetization
Broyden mixing:
rms(total) = 0.20176E-01 rms(broyden)= 0.20057E-01
rms(prec ) = 0.23754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
3.0191 2.2826 2.2826 0.8670 0.8670 0.9369 0.9369 0.7594 0.7594 0.5492
0.4880 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38824.68076416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07896950
PAW double counting = 34661.85944757 -33992.36688683
entropy T*S EENTRO = -0.07878663
eigenvalues EBANDS = -2598.65212597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95743597 eV
energy without entropy = -445.87864933 energy(sigma->0) = -445.93117376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2937032E-02 (-0.3433567E-03)
number of electron 325.9999843 magnetization
augmentation part 9.2383490 magnetization
Broyden mixing:
rms(total) = 0.31519E-01 rms(broyden)= 0.31335E-01
rms(prec ) = 0.36885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
3.3362 2.2929 2.2241 1.2081 0.9677 0.9677 0.8650 0.8650 0.7435 0.7435
0.5872 0.4882 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38824.62454256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08311961
PAW double counting = 34656.71268716 -33987.22725306
entropy T*S EENTRO = -0.07811987
eigenvalues EBANDS = -2598.70897486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96037300 eV
energy without entropy = -445.88225313 energy(sigma->0) = -445.93433304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1766362E-02 (-0.3454800E-03)
number of electron 325.9999842 magnetization
augmentation part 9.2255799 magnetization
Broyden mixing:
rms(total) = 0.22937E-01 rms(broyden)= 0.22668E-01
rms(prec ) = 0.26151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
3.3403 2.4793 2.4793 1.7542 0.9186 0.9186 0.9838 0.9838 0.7870 0.7870
0.6192 0.5417 0.5004 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.95445576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07034471
PAW double counting = 34645.41670528 -33975.92723535
entropy T*S EENTRO = -0.07853772
eigenvalues EBANDS = -2599.37167109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96213936 eV
energy without entropy = -445.88360165 energy(sigma->0) = -445.93596012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1870713E-02 (-0.7065582E-04)
number of electron 325.9999842 magnetization
augmentation part 9.2297898 magnetization
Broyden mixing:
rms(total) = 0.13992E-01 rms(broyden)= 0.13992E-01
rms(prec ) = 0.15994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
3.9525 2.7553 2.3189 1.8024 1.0077 1.0077 1.0446 1.0446 0.8017 0.8017
0.2929 0.7122 0.7122 0.5391 0.4955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.62488846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06080408
PAW double counting = 34648.66834378 -33979.17675870
entropy T*S EENTRO = -0.07824686
eigenvalues EBANDS = -2599.69597448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96401007 eV
energy without entropy = -445.88576322 energy(sigma->0) = -445.93792779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.8501803E-03 (-0.4567894E-04)
number of electron 325.9999843 magnetization
augmentation part 9.2324566 magnetization
Broyden mixing:
rms(total) = 0.26889E-02 rms(broyden)= 0.24811E-02
rms(prec ) = 0.28584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
4.6998 2.7518 2.4276 1.9269 1.0689 1.0689 1.0416 1.0416 0.8267 0.8267
0.7794 0.7794 0.2929 0.6447 0.4968 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.68313130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07033903
PAW double counting = 34650.64118958 -33981.15176576
entropy T*S EENTRO = -0.07841924
eigenvalues EBANDS = -2599.64578314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96486026 eV
energy without entropy = -445.88644102 energy(sigma->0) = -445.93872051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5308415E-03 (-0.1378399E-04)
number of electron 325.9999843 magnetization
augmentation part 9.2322203 magnetization
Broyden mixing:
rms(total) = 0.34294E-02 rms(broyden)= 0.34147E-02
rms(prec ) = 0.38073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
5.4793 2.9381 2.3313 1.8076 1.3396 0.9671 0.9671 0.9700 0.9700 0.8397
0.8397 0.2929 0.8170 0.7146 0.7146 0.4968 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.60343355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07017896
PAW double counting = 34653.55579718 -33984.06584587
entropy T*S EENTRO = -0.07849365
eigenvalues EBANDS = -2599.72630473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96539110 eV
energy without entropy = -445.88689744 energy(sigma->0) = -445.93922655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2527431E-03 (-0.3775636E-05)
number of electron 325.9999843 magnetization
augmentation part 9.2336615 magnetization
Broyden mixing:
rms(total) = 0.76383E-02 rms(broyden)= 0.76262E-02
rms(prec ) = 0.87482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
5.8965 2.7869 2.3638 1.9634 1.5535 1.0657 1.0657 0.9529 0.9529 0.8141
0.8141 0.8644 0.8644 0.2929 0.7281 0.7281 0.5346 0.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.56367552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06805943
PAW double counting = 34653.42588561 -33983.93617696
entropy T*S EENTRO = -0.07851148
eigenvalues EBANDS = -2599.76393548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96564384 eV
energy without entropy = -445.88713236 energy(sigma->0) = -445.93947335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1228864E-03 (-0.8118625E-05)
number of electron 325.9999843 magnetization
augmentation part 9.2313977 magnetization
Broyden mixing:
rms(total) = 0.21230E-02 rms(broyden)= 0.20274E-02
rms(prec ) = 0.23892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
6.7901 2.7276 2.5403 2.5403 1.1153 1.1153 1.3318 1.3318 0.9863 0.9863
0.8246 0.8246 0.2929 0.8773 0.7371 0.7371 0.7409 0.4964 0.5357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.50486762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06784952
PAW double counting = 34653.56602168 -33984.07655205
entropy T*S EENTRO = -0.07857073
eigenvalues EBANDS = -2599.82235809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96576673 eV
energy without entropy = -445.88719599 energy(sigma->0) = -445.93957648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1426821E-03 (-0.1952826E-05)
number of electron 325.9999843 magnetization
augmentation part 9.2319525 magnetization
Broyden mixing:
rms(total) = 0.36430E-03 rms(broyden)= 0.36142E-03
rms(prec ) = 0.42990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
7.0656 3.2756 2.4921 2.4921 1.5682 1.1375 1.1375 1.1009 1.1009 1.0031
1.0031 0.8228 0.8228 0.2929 0.7784 0.7784 0.7209 0.7209 0.4964 0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.50104579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06807766
PAW double counting = 34654.14883917 -33984.65942557
entropy T*S EENTRO = -0.07851354
eigenvalues EBANDS = -2599.82655190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96590941 eV
energy without entropy = -445.88739587 energy(sigma->0) = -445.93973823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7180730E-04 (-0.6867646E-06)
number of electron 325.9999843 magnetization
augmentation part 9.2317527 magnetization
Broyden mixing:
rms(total) = 0.50456E-03 rms(broyden)= 0.50357E-03
rms(prec ) = 0.58037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
7.2414 3.2353 2.6131 2.4248 1.6490 1.1071 1.1071 1.2314 1.2314 1.0015
1.0015 0.8279 0.8279 0.2929 0.8531 0.7475 0.7475 0.7312 0.7312 0.4964
0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.49798546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06866969
PAW double counting = 34655.16610740 -33985.67700980
entropy T*S EENTRO = -0.07851469
eigenvalues EBANDS = -2599.82995892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96598122 eV
energy without entropy = -445.88746653 energy(sigma->0) = -445.93980965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2023664E-04 (-0.1098265E-06)
number of electron 325.9999843 magnetization
augmentation part 9.2316564 magnetization
Broyden mixing:
rms(total) = 0.68878E-03 rms(broyden)= 0.68837E-03
rms(prec ) = 0.79738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
7.3522 3.5659 2.5437 2.5437 1.8017 1.8017 1.1752 1.1752 1.1073 1.1073
1.0130 1.0130 0.2929 0.8251 0.8251 0.7993 0.7993 0.4964 0.5361 0.7519
0.7519 0.7558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.48965049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06861064
PAW double counting = 34654.51953832 -33985.03041580
entropy T*S EENTRO = -0.07851999
eigenvalues EBANDS = -2599.83827469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96600145 eV
energy without entropy = -445.88748146 energy(sigma->0) = -445.93982812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2833578E-04 (-0.2051954E-06)
number of electron 325.9999843 magnetization
augmentation part 9.2317507 magnetization
Broyden mixing:
rms(total) = 0.55106E-03 rms(broyden)= 0.55094E-03
rms(prec ) = 0.62703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
7.5529 3.6493 2.7614 2.4706 1.8913 1.8913 1.2264 1.2264 1.0975 1.0975
0.9747 0.9747 0.2929 0.8204 0.8204 0.8963 0.8963 0.7688 0.7688 0.7408
0.7408 0.4964 0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.47345895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06797398
PAW double counting = 34653.75765738 -33984.26843346
entropy T*S EENTRO = -0.07852297
eigenvalues EBANDS = -2599.85395633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96602979 eV
energy without entropy = -445.88750682 energy(sigma->0) = -445.93985546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8075749E-05 (-0.7391620E-07)
number of electron 325.9999843 magnetization
augmentation part 9.2317507 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24135.00083636
-Hartree energ DENC = -38823.47366570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06819274
PAW double counting = 34653.84612889 -33984.35687416
entropy T*S EENTRO = -0.07852454
eigenvalues EBANDS = -2599.85400566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96603786 eV
energy without entropy = -445.88751332 energy(sigma->0) = -445.93986302
--------------------------------------------------------------------------------------------------------
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 -89.9313 2 -89.9367 3 -89.9250 4 -89.9155 5 -90.0710
6 -90.0800 7 -89.8084 8 -90.2767 9 -89.7998 10 -90.2687
11 -89.8044 12 -89.8983 13 -89.9356 14 -89.9260 15 -90.0214
16 -90.2373 17 -90.1923 18 -89.9134 19 -90.2607 20 -89.9773
21 -90.2759 22 -89.9306 23 -89.9422 24 -89.9304 25 -89.9065
26 -89.9753 27 -90.1422 28 -89.8084 29 -90.2784 30 -89.8306
31 -90.2714 32 -89.8991 33 -89.9434 34 -89.9099 35 -89.9844
36 -90.2139 37 -90.3230 38 -89.9129 39 -90.2615 40 -89.9741
41 -90.2731 42 -90.0323 43 -76.0345 44 -76.8461 45 -77.0475
46 -77.0485 47 -76.8115 48 -76.3005 49 -77.0503 50 -77.0570
51 -76.3880 52 -76.8237 53 -77.0416 54 -77.0486 55 -76.8468
56 -76.5858 57 -77.0507 58 -77.0462 59 -40.0389 60 -40.3560
61 -40.3846 62 -39.9341 63 -39.3326 64 -40.3815 65 -40.3589
66 -39.9455 67 -39.9987 68 -40.3660 69 -40.3817 70 -39.9426
71 -40.3834 72 -40.3527 73 -37.3469 74 -67.9051 75 -80.2274
76 -79.5309 77 -80.2543 78 -79.8105 79 -77.7132 80 -79.0613
E-fermi : -0.9569 XC(G=0): -5.5294 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6814 2.00000
2 -24.1715 2.00000
3 -24.1320 2.00000
4 -23.4522 2.00000
5 -22.8406 2.00000
6 -21.9319 2.00000
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23 -14.8749 2.00000
24 -12.4383 2.00000
25 -11.7447 2.00000
26 -11.4343 2.00000
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28 -11.0053 2.00000
29 -10.9459 2.00000
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31 -10.6343 2.00000
32 -10.4850 2.00000
33 -10.4760 2.00000
34 -10.3669 2.00000
35 -10.3536 2.00000
36 -10.2387 2.00000
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39 -10.1171 2.00000
40 -10.0656 2.00000
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120 -4.0090 2.00000
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130 -3.5614 2.00000
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133 -3.4037 2.00000
134 -3.2879 2.00000
135 -3.2310 2.00000
136 -3.2138 2.00000
137 -2.9499 2.00000
138 -2.6818 2.00000
139 -2.6745 2.00000
140 -2.6108 2.00000
141 -2.5046 2.00000
142 -2.4294 2.00000
143 -2.4123 2.00000
144 -2.3737 2.00000
145 -2.3679 2.00000
146 -2.3192 2.00000
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148 -2.2892 2.00000
149 -2.2604 2.00000
150 -2.1538 2.00000
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152 -2.0416 2.00000
153 -2.0270 2.00000
154 -1.9533 2.00000
155 -1.9154 2.00000
156 -1.9072 2.00000
157 -1.8461 2.00000
158 -1.7396 2.00000
159 -1.6532 2.00001
160 -1.5198 2.00051
161 -1.0921 1.90250
162 -0.9968 1.33016
163 -0.9804 1.19702
164 -0.6576 -0.05560
165 0.2304 -0.00000
166 0.5583 -0.00000
167 0.5644 -0.00000
168 0.6242 -0.00000
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174 0.9061 -0.00000
175 0.9993 -0.00000
176 1.0986 -0.00000
177 1.1516 -0.00000
178 1.2867 -0.00000
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180 1.5409 -0.00000
181 1.6368 -0.00000
182 1.6526 -0.00000
183 1.9835 -0.00000
184 1.9967 -0.00000
185 2.0544 -0.00000
186 2.1398 -0.00000
187 2.1933 -0.00000
188 2.2336 -0.00000
189 2.3204 -0.00000
190 2.3571 -0.00000
191 2.3864 -0.00000
192 2.4039 -0.00000
193 2.4585 -0.00000
194 2.4944 -0.00000
195 2.5495 -0.00000
196 2.7122 -0.00000
197 2.7278 -0.00000
198 2.7749 -0.00000
199 2.9208 -0.00000
200 2.9989 -0.00000
201 3.0947 -0.00000
202 3.1066 -0.00000
203 3.1143 -0.00000
204 3.1490 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.1701 2.00000
3 -24.1325 2.00000
4 -23.4525 2.00000
5 -22.8394 2.00000
6 -21.9310 2.00000
7 -21.6315 2.00000
8 -21.6287 2.00000
9 -21.5981 2.00000
10 -21.5957 2.00000
11 -21.5050 2.00000
12 -21.4866 2.00000
13 -20.9402 2.00000
14 -20.9376 2.00000
15 -20.9011 2.00000
16 -20.8980 2.00000
17 -20.6701 2.00000
18 -20.6605 2.00000
19 -20.6432 2.00000
20 -20.5793 2.00000
21 -20.3960 2.00000
22 -20.0157 2.00000
23 -14.8738 2.00000
24 -11.9110 2.00000
25 -11.9015 2.00000
26 -11.2673 2.00000
27 -11.2529 2.00000
28 -11.0253 2.00000
29 -11.0151 2.00000
30 -10.9041 2.00000
31 -10.8944 2.00000
32 -10.7233 2.00000
33 -10.7024 2.00000
34 -10.5901 2.00000
35 -10.5557 2.00000
36 -10.3768 2.00000
37 -10.3693 2.00000
38 -10.3363 2.00000
39 -10.3269 2.00000
40 -9.7833 2.00000
41 -9.7565 2.00000
42 -9.6539 2.00000
43 -9.6375 2.00000
44 -9.5947 2.00000
45 -9.4751 2.00000
46 -9.4695 2.00000
47 -9.4406 2.00000
48 -9.3613 2.00000
49 -9.2591 2.00000
50 -8.7496 2.00000
51 -8.7096 2.00000
52 -8.5841 2.00000
53 -8.5414 2.00000
54 -8.5222 2.00000
55 -8.4386 2.00000
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58 -7.7172 2.00000
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66 -6.9461 2.00000
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70 -6.5999 2.00000
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72 -6.4124 2.00000
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74 -6.2008 2.00000
75 -6.1147 2.00000
76 -6.0541 2.00000
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80 -5.8476 2.00000
81 -5.8465 2.00000
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91 -5.3003 2.00000
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95 -5.1110 2.00000
96 -5.0623 2.00000
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100 -4.9567 2.00000
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103 -4.7738 2.00000
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128 -3.7547 2.00000
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139 -3.1368 2.00000
140 -3.1063 2.00000
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142 -2.9826 2.00000
143 -2.9556 2.00000
144 -2.9060 2.00000
145 -2.6362 2.00000
146 -2.5473 2.00000
147 -2.4121 2.00000
148 -2.4080 2.00000
149 -2.2964 2.00000
150 -2.2799 2.00000
151 -2.2108 2.00000
152 -2.2088 2.00000
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162 -1.7341 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.1316 2.00000
4 -23.4518 2.00000
5 -22.8400 2.00000
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160 -1.3344 2.02261
161 -1.3216 2.02709
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30327.36748-36091.81294 29899.38049 40.96047 86.07123 0.23393
Hartree 34729.83788-29714.19883 33807.87144 3.31523 83.92983 13.62328
E(xc) -1328.19391 -1329.76074 -1327.54041 0.27131 -0.12865 -0.25098
Local -69315.13149 61538.84208-67928.76395 -43.48081 -175.25717 -21.65965
n-local 889.10023 907.93722 908.45617 -1.32373 0.47801 4.14730
augment -22.37584 -20.69128 -24.16700 -0.09857 0.09563 0.87763
Kinetic 4567.29436 4546.30652 4502.53354 -0.36926 4.78979 2.30877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5446350 -18.8213097 -17.6730585 -0.7253585 -0.0213210 -0.7197298
in kB -5.7471800 -14.3372681 -13.4625794 -0.5525471 -0.0162415 -0.5482593
external PRESSURE = -11.1823425 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.923E+00 0.463E+01 0.333E-05 -.100E-03 0.754E-05
-.239E+02 -.125E+03 0.251E+02 0.283E+02 0.132E+03 -.255E+02 -.455E+01 -.638E+01 0.404E+00 -.920E-04 0.473E-03 0.169E-03
0.381E+02 -.843E+02 0.308E+02 -.433E+02 0.852E+02 -.352E+02 0.521E+01 -.972E+00 0.436E+01 0.134E-03 0.381E-03 0.217E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.528E+01 0.842E+00 -.469E+01 0.189E-04 -.108E-03 -.431E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.625E-05 -.255E-03 -.227E-04
0.327E+02 -.856E+02 -.318E+02 -.376E+02 0.866E+02 0.362E+02 0.485E+01 -.101E+01 -.439E+01 -.232E-03 0.373E-03 0.236E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.864E+00 -.470E+01 -.539E-05 -.254E-03 0.169E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.866E+00 0.465E+01 0.654E-05 -.101E-03 -.350E-05
0.938E+00 -.567E+02 0.450E+01 -.855E+00 0.504E+02 -.507E+01 -.147E+00 0.655E+01 0.652E+00 0.279E-04 -.135E-02 -.466E-04
0.263E+02 -.594E+03 -.569E+02 -.312E+02 0.608E+03 0.571E+02 0.496E+01 -.136E+02 -.217E+00 0.170E-03 0.531E-03 0.481E-03
-.208E+03 -.822E+03 -.523E+02 0.253E+03 0.837E+03 0.441E+02 -.446E+02 -.147E+02 0.821E+01 -.363E-02 0.283E-02 -.277E-02
0.123E+03 -.863E+03 0.337E+03 -.140E+03 0.880E+03 -.375E+03 0.174E+02 -.169E+02 0.381E+02 0.191E-02 0.177E-02 0.427E-02
0.432E+02 -.805E+03 -.324E+03 -.537E+02 0.819E+03 0.368E+03 0.105E+02 -.143E+02 -.440E+02 -.161E-02 0.262E-02 -.571E-02
0.189E+03 -.756E+03 -.343E+02 -.213E+03 0.767E+03 0.421E+02 0.234E+02 -.102E+02 -.772E+01 0.413E-02 0.434E-02 0.188E-02
0.127E+02 -.820E+03 -.254E+02 -.139E+02 0.865E+03 0.298E+02 0.128E+01 -.455E+02 -.442E+01 0.490E-04 -.476E-02 -.259E-03
-.235E+03 -.698E+03 0.230E+03 0.266E+03 0.700E+03 -.244E+03 -.314E+02 -.232E+01 0.141E+02 -.176E-02 0.453E-02 0.661E-02
-----------------------------------------------------------------------------------------------
-.795E+02 0.700E+02 0.390E+02 -.568E-13 0.341E-12 0.853E-13 0.795E+02 -.701E+02 -.389E+02 -.150E-02 0.484E-01 0.450E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51035 7.79982 0.67796 0.002736 -0.005072 -0.003386
6.51523 9.75813 4.81532 0.002585 -0.007240 0.006465
0.76259 7.79171 2.08640 0.002288 0.000048 0.006242
0.76345 9.71536 3.44369 0.011596 -0.000915 0.002334
6.59000 13.74794 4.76557 0.036019 -0.039984 -0.041023
0.79748 13.62265 3.30765 -0.031750 -0.016156 -0.050061
6.49761 11.62489 0.72036 0.016008 -0.002530 -0.016803
6.48219 5.82498 4.79252 0.002393 0.002707 0.004810
0.76258 11.61709 2.08651 0.005493 0.012820 0.022732
0.73295 5.80504 3.39899 0.001245 0.002928 -0.001991
2.67995 16.70929 5.61417 0.474568 -0.406363 -0.124020
6.51453 7.80624 6.12482 0.001993 0.000168 -0.003071
6.50976 9.74130 10.17514 0.011882 -0.002577 -0.008949
0.76520 7.84080 7.52813 0.005714 0.010547 0.004741
0.77097 9.83306 8.81176 0.007386 0.012674 -0.020593
6.53206 13.61450 10.30668 -0.016534 0.012046 0.010413
0.79335 13.75964 8.89373 0.002629 -0.175454 0.051555
6.52273 11.76021 6.07175 0.002002 0.006918 0.005776
6.48266 5.80726 10.21479 0.002927 0.002437 0.002499
0.77601 11.81984 7.48181 0.007569 0.021720 0.001044
0.73680 5.83746 8.83174 0.004181 0.003259 -0.000685
2.67887 7.80036 0.67907 -0.000594 -0.001270 -0.005378
2.68261 9.75502 4.80757 0.002950 0.015953 0.036650
4.59494 7.80471 2.08569 0.000296 -0.000340 0.006349
4.60279 9.72668 3.44872 -0.008810 0.001453 0.002388
2.70149 13.70511 4.71244 -0.013773 0.076018 0.074104
4.65437 13.71976 3.37513 0.067727 0.016527 -0.021600
2.71090 11.62205 0.74666 -0.001326 -0.005751 -0.011622
2.64774 5.81729 4.79077 0.001778 0.015064 0.009059
4.61733 11.67379 2.15666 0.016148 0.002576 -0.012210
4.56569 5.81832 3.40151 0.000788 -0.001768 -0.000704
2.67524 7.80065 6.12032 0.002621 0.018907 -0.018593
2.69037 9.74698 10.18409 -0.006940 -0.006875 -0.001223
4.59350 7.81913 7.51632 -0.003762 0.001373 0.001311
4.59881 9.79716 8.80282 -0.005343 0.006106 -0.004449
2.71162 13.60343 10.33281 0.017343 -0.014295 0.007872
4.60515 13.72004 8.87274 -0.002191 -0.094670 0.040640
2.69410 11.75807 6.07184 -0.002210 -0.059758 0.000929
2.65308 5.80700 10.21619 0.001426 0.006072 0.003250
4.60854 11.77678 7.48677 -0.008933 0.028635 0.002667
4.56714 5.82497 8.82808 0.002388 0.004304 -0.000380
4.51618 16.78415 8.07124 -0.082587 0.154686 -0.067876
2.58534 15.00230 5.66900 -0.121125 0.027477 0.105223
0.86634 14.92888 2.25876 -0.004798 0.011708 -0.010963
2.56614 4.51155 5.85572 0.003447 0.006165 0.003791
0.64809 4.49481 2.33993 0.003293 -0.003179 -0.002963
2.78912 14.92748 0.50701 -0.001670 0.001176 0.004886
0.83859 15.30457 8.46708 -0.012177 0.414734 -0.443440
2.56601 4.50294 0.44497 0.003790 -0.002429 0.004073
0.65105 4.55813 7.73613 0.004230 -0.000951 -0.002974
6.70198 14.96658 5.84805 0.065971 0.030012 0.048270
4.72527 14.97922 2.27690 0.016367 -0.017345 -0.042492
6.39570 4.52202 5.86021 0.003678 -0.005804 0.004030
4.48310 4.51053 2.33946 0.002420 -0.007155 -0.004907
6.60111 14.94435 0.47645 -0.011020 0.012098 0.026514
4.56518 15.12445 8.06296 -0.070480 -0.011690 -0.028421
6.39767 4.50291 0.44319 0.003461 -0.002635 0.003507
4.48111 4.53869 7.74090 0.005257 -0.002994 -0.002913
0.09798 15.05290 1.61492 0.001946 -0.009892 0.007486
7.15547 4.44013 6.51314 -0.001257 -0.000371 -0.002647
1.40677 4.40451 1.68839 -0.000725 0.000336 0.002541
2.02005 15.04757 1.15742 -0.003994 0.007932 0.008313
0.83856 15.85739 7.61862 0.135861 -0.198327 0.287574
7.15641 4.40935 1.09443 -0.001043 0.000077 -0.003131
1.41413 4.45913 7.08910 -0.001960 0.002729 0.003667
7.28933 15.75696 5.76900 -0.065550 -0.010984 -0.030331
3.94622 15.08394 1.64231 0.002585 0.017897 0.008880
3.32502 4.42506 6.50853 -0.000495 0.004191 -0.004072
5.24158 4.41818 1.68787 -0.000177 -0.000297 0.001201
5.84482 15.05893 1.14478 -0.005276 0.005707 0.001559
3.32460 4.41359 1.09686 -0.000176 -0.000299 -0.001844
5.24236 4.44805 7.09051 -0.000478 -0.001177 0.003248
3.36756 19.05692 7.06075 -0.064043 0.239607 0.080998
3.39766 17.45023 6.99993 0.029324 -0.022073 -0.060370
6.02164 17.23446 7.80257 0.007687 0.078167 -0.040175
2.03074 17.28183 4.24942 -0.036808 0.162632 0.046355
4.17636 17.20881 9.57309 -0.005496 -0.033353 0.083515
1.08054 16.77409 6.35067 -0.134428 -0.072539 0.072579
3.34385 20.03881 7.15525 0.015904 -0.109161 -0.031253
4.24771 16.68762 4.91352 -0.291970 -0.104923 0.015472
-----------------------------------------------------------------------------------
total drift: 0.031557 -0.028512 0.056742
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9660378638 eV
energy without entropy= -445.8875133197 energy(sigma->0) = -445.93986302
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.063 1.720
5 0.705 0.918 0.173 1.796
6 0.714 0.919 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.888 0.453 1.937
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.709 0.908 0.188 1.805
18 0.727 0.919 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.928 0.185 1.819
27 0.714 0.905 0.153 1.773
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.930 0.058 1.716
31 0.707 0.915 0.149 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.719 0.905 0.154 1.778
37 0.707 0.903 0.177 1.788
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.953 0.484 2.066
43 1.243 2.954 0.006 4.202
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.952 0.008 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.200
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.130 0.006 0.000 0.136
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.008 2.078 0.006 3.092
75 1.474 3.750 0.006 5.230
76 1.473 3.752 0.005 5.230
77 1.474 3.750 0.006 5.229
78 1.471 3.743 0.003 5.217
79 1.471 3.740 0.006 5.217
80 1.476 3.723 0.004 5.203
--------------------------------------------------
tot 61.80 110.34 5.04 177.18
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 771.279
User time (sec): 769.631
System time (sec): 1.648
Elapsed time (sec): 771.367
Maximum memory used (kb): 1589244.
Average memory used (kb): N/A
Minor page faults: 169732
Major page faults: 0
Voluntary context switches: 8048