iterations/neb0_image05_iter24_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 13:30:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.324 0.657 0.521- 76 1.58 43 1.61 78 1.64 74 1.75
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 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.848 0.537 0.949- 55 1.69 37 2.35 17 2.35 7 2.36
17 0.099 0.543 0.824- 48 1.64 16 2.35 36 2.36 20 2.45
18 0.850 0.464 0.562- 20 2.36 2 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.691- 18 2.36 38 2.37 15 2.38 17 2.45
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.540 0.433- 43 1.67 6 2.36 27 2.36 38 2.40
27 0.607 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.35 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.950- 47 1.68 37 2.34 28 2.35 17 2.36
37 0.597 0.540 0.825- 56 1.68 36 2.34 16 2.35 40 2.39
38 0.350 0.463 0.563- 40 2.37 20 2.37 23 2.37 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.607 0.660 0.741- 77 1.60 75 1.60 56 1.62 74 1.77
43 0.358 0.595 0.518- 11 1.61 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
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 0.046- 62 1.01 36 1.68
48 0.133 0.601 0.762- 63 0.96 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.529- 66 0.98 5 1.66
52 0.613 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.743- 42 1.62 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.046 0.623 0.724- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.752 0.653- 79 0.94
74 0.478 0.686 0.619- 80 1.60 11 1.75 42 1.77
75 0.806 0.678 0.720- 42 1.60
76 0.344 0.677 0.384- 11 1.58
77 0.549 0.681 0.873- 42 1.60
78 0.123 0.669 0.566- 11 1.64
79 0.423 0.788 0.675- 73 0.94
80 0.582 0.721 0.521- 74 1.60
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)
0.848615120 0.307311820 0.063137230
0.849169890 0.385163320 0.444477180
0.098565080 0.307119770 0.192630970
0.098609300 0.383304940 0.317726290
0.856752110 0.541502360 0.436503370
0.102940510 0.537374320 0.307130660
0.847700660 0.458617480 0.066245620
0.845104530 0.229481520 0.441998330
0.099320730 0.458435600 0.191898140
0.094939940 0.228713020 0.314074980
0.323593930 0.657372480 0.521142530
0.849004000 0.307798940 0.564824030
0.849219770 0.383960910 0.939128020
0.098767920 0.308424600 0.693908700
0.099682760 0.386553330 0.812729340
0.847944480 0.537157220 0.948763060
0.098901410 0.542860980 0.824124710
0.850412670 0.463985010 0.562026410
0.845149830 0.228687480 0.942487640
0.099142830 0.464643760 0.691115400
0.095226340 0.229657820 0.815020600
0.348664670 0.307300820 0.063201270
0.349303430 0.384847870 0.443742040
0.598695540 0.307431210 0.192676940
0.599716620 0.383514480 0.318118220
0.353689230 0.539656270 0.432827480
0.606786000 0.538795190 0.309341660
0.351725790 0.458615120 0.067536640
0.345028300 0.229237870 0.441791750
0.600772370 0.459299480 0.195294600
0.595119310 0.228954720 0.314123060
0.348435510 0.307559870 0.564764570
0.349911160 0.384052160 0.939634840
0.598730540 0.308047500 0.693204480
0.599491370 0.386053080 0.812283120
0.349339500 0.536766510 0.950284090
0.597149890 0.539869010 0.824811650
0.350258390 0.463357630 0.563405750
0.345120520 0.228683810 0.942632980
0.600719810 0.464554090 0.691556480
0.595070290 0.229428080 0.814974990
0.607491020 0.659793110 0.740588550
0.358411470 0.594638310 0.517758600
0.111879110 0.589781120 0.211394820
0.334050960 0.177902780 0.540958150
0.083738240 0.177008470 0.215924490
0.363069500 0.588932550 0.046264880
0.133232120 0.600935700 0.761999900
0.333872420 0.177094570 0.041105070
0.084074550 0.178859780 0.714358870
0.854277030 0.593876660 0.528970540
0.613499840 0.590541240 0.211965530
0.833872450 0.178207310 0.541323480
0.584090440 0.177279600 0.215881910
0.862354460 0.589604380 0.044015240
0.591055050 0.596020150 0.742707400
0.833987050 0.177129810 0.041029800
0.583912620 0.178533060 0.714588640
0.012491950 0.593504020 0.150766380
0.933194450 0.174938870 0.601482570
0.182876480 0.173526220 0.155832170
0.262653800 0.593517900 0.105653680
0.045798630 0.623062200 0.724198600
0.933060310 0.173646860 0.101193730
0.183621530 0.175313140 0.654482440
0.944979630 0.620941250 0.522952430
0.513784510 0.593873140 0.151102330
0.433226510 0.174560590 0.601178830
0.683120840 0.173746950 0.155709260
0.763062390 0.593688590 0.104388680
0.433002340 0.173662010 0.101215440
0.683382760 0.175150350 0.654572950
0.433785430 0.751748930 0.653454740
0.478211710 0.685856070 0.619295580
0.805668670 0.677595040 0.719779920
0.343739580 0.676751370 0.383705880
0.548848860 0.681036270 0.873245360
0.122676410 0.669011440 0.565840710
0.423397840 0.787664710 0.674682580
0.582097620 0.721348370 0.521381400
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)
0.84861512 0.30731182 0.06313723
0.84916989 0.38516332 0.44447718
0.09856508 0.30711977 0.19263097
0.09860930 0.38330494 0.31772629
0.85675211 0.54150236 0.43650337
0.10294051 0.53737432 0.30713066
0.84770066 0.45861748 0.06624562
0.84510453 0.22948152 0.44199833
0.09932073 0.45843560 0.19189814
0.09493994 0.22871302 0.31407498
0.32359393 0.65737248 0.52114253
0.84900400 0.30779894 0.56482403
0.84921977 0.38396091 0.93912802
0.09876792 0.30842460 0.69390870
0.09968276 0.38655333 0.81272934
0.84794448 0.53715722 0.94876306
0.09890141 0.54286098 0.82412471
0.85041267 0.46398501 0.56202641
0.84514983 0.22868748 0.94248764
0.09914283 0.46464376 0.69111540
0.09522634 0.22965782 0.81502060
0.34866467 0.30730082 0.06320127
0.34930343 0.38484787 0.44374204
0.59869554 0.30743121 0.19267694
0.59971662 0.38351448 0.31811822
0.35368923 0.53965627 0.43282748
0.60678600 0.53879519 0.30934166
0.35172579 0.45861512 0.06753664
0.34502830 0.22923787 0.44179175
0.60077237 0.45929948 0.19529460
0.59511931 0.22895472 0.31412306
0.34843551 0.30755987 0.56476457
0.34991116 0.38405216 0.93963484
0.59873054 0.30804750 0.69320448
0.59949137 0.38605308 0.81228312
0.34933950 0.53676651 0.95028409
0.59714989 0.53986901 0.82481165
0.35025839 0.46335763 0.56340575
0.34512052 0.22868381 0.94263298
0.60071981 0.46455409 0.69155648
0.59507029 0.22942808 0.81497499
0.60749102 0.65979311 0.74058855
0.35841147 0.59463831 0.51775860
0.11187911 0.58978112 0.21139482
0.33405096 0.17790278 0.54095815
0.08373824 0.17700847 0.21592449
0.36306950 0.58893255 0.04626488
0.13323212 0.60093570 0.76199990
0.33387242 0.17709457 0.04110507
0.08407455 0.17885978 0.71435887
0.85427703 0.59387666 0.52897054
0.61349984 0.59054124 0.21196553
0.83387245 0.17820731 0.54132348
0.58409044 0.17727960 0.21588191
0.86235446 0.58960438 0.04401524
0.59105505 0.59602015 0.74270740
0.83398705 0.17712981 0.04102980
0.58391262 0.17853306 0.71458864
0.01249195 0.59350402 0.15076638
0.93319445 0.17493887 0.60148257
0.18287648 0.17352622 0.15583217
0.26265380 0.59351790 0.10565368
0.04579863 0.62306220 0.72419860
0.93306031 0.17364686 0.10119373
0.18362153 0.17531314 0.65448244
0.94497963 0.62094125 0.52295243
0.51378451 0.59387314 0.15110233
0.43322651 0.17456059 0.60117883
0.68312084 0.17374695 0.15570926
0.76306239 0.59368859 0.10438868
0.43300234 0.17366201 0.10121544
0.68338276 0.17515035 0.65457295
0.43378543 0.75174893 0.65345474
0.47821171 0.68585607 0.61929558
0.80566867 0.67759504 0.71977992
0.34373958 0.67675137 0.38370588
0.54884886 0.68103627 0.87324536
0.12267641 0.66901144 0.56584071
0.42339784 0.78766471 0.67468258
0.58209762 0.72134837 0.52138140
position of ions in cartesian coordinates (Angst):
6.50302253 7.78304062 0.68423458
6.50727378 9.75472327 4.81691476
0.75531406 7.77817672 2.08759191
0.75565293 9.70765757 3.44328241
6.56537709 13.71419707 4.73050051
0.78884342 13.60964950 3.32845482
6.49601493 11.61503802 0.71792101
6.47612052 5.81189487 4.79005082
0.76110469 11.61043169 2.07965004
0.72753425 5.79243169 3.40371222
2.47973264 16.64874690 5.64775709
6.50600255 7.79537751 6.12114487
6.50765602 9.72427080 10.17757453
0.75686845 7.81122310 7.52006900
0.76387896 9.78992695 8.80775917
6.49788334 13.60415119 10.28199196
0.75789139 13.74860575 8.93125375
6.51679733 11.75097716 6.09082633
6.47646766 5.79178486 10.21398360
0.75974142 11.76766079 7.48979728
0.72972897 5.81635988 8.83259015
2.67185223 7.78276203 0.68492860
2.67674711 9.74673413 4.80894786
4.58786379 7.78606431 2.08809009
4.59568843 9.71296442 3.44752986
2.71035594 13.66744263 4.69066394
4.64986180 13.64563474 3.35241600
2.69530990 11.61497825 0.73191213
2.64398637 5.80572414 4.78781206
4.60377875 11.63231049 2.11645836
4.56045878 5.79855303 3.40423327
2.67009616 7.78932278 6.12050048
2.68140421 9.72658181 10.18306707
4.58813200 7.80167259 7.51243718
4.59396232 9.77725751 8.80292337
2.67702352 13.59425599 10.29847576
4.57601932 13.67283052 8.93869830
2.68406507 11.73508801 6.10577460
2.64469306 5.79169191 10.21555869
4.60337598 11.76538979 7.49457738
4.56008314 5.81054144 8.83209586
4.65526444 16.71005226 8.02595067
2.74654294 15.05992877 5.61108457
0.85734081 14.93691460 2.29094063
2.55986591 4.50560139 5.86250412
0.64169451 4.48295191 2.34002984
2.78223789 14.91542355 0.50138453
1.02097106 15.21941773 8.25799104
2.55849774 4.48513250 0.44546633
0.64427168 4.52983856 7.74169281
6.54641031 15.04063907 5.73259127
4.70131062 14.95616555 2.29712556
6.39004797 4.51331397 5.86646330
4.47594345 4.48981861 2.33956839
6.60830846 14.93243845 0.47700460
4.52931395 15.09492552 8.04891320
6.39092616 4.48602499 0.44465061
4.47458080 4.52156398 7.74418288
0.09572706 15.03120151 1.63389446
7.15116239 4.43053681 6.51842300
1.40140075 4.39475975 1.68879374
2.01274233 15.03155304 1.14499640
0.35095948 15.77979789 7.84832852
7.15013446 4.39781511 1.09666276
1.40711015 4.44001565 7.09279637
7.24147340 15.72608229 5.66737145
3.93718208 15.04054992 1.63753524
3.31985807 4.42095641 6.51513129
5.23482331 4.40035001 1.68746174
5.84742340 15.03587597 1.13128727
3.31814023 4.39819880 1.09689804
5.23683043 4.43589279 7.09377725
3.32414113 19.03894375 7.08165892
3.66458415 17.37012800 6.71146722
6.17391959 17.16090750 7.80044214
2.63411078 17.13954055 4.15832039
4.20588370 17.24806078 9.46358701
0.94008160 16.94351753 6.13216289
3.24453999 19.94855398 7.31171054
4.46067227 18.26901309 5.65034579
--------------------------------------------------------------------------------------------------------
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 810253. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9238. 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 2375
Maximum index for augmentation-charges 4209 (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) : 0.2092840E+04 (-0.1161102E+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 = 23119.62708382
-Hartree energ DENC = -37297.83775951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09531192
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00333941
eigenvalues EBANDS = -539.12857892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.84007078 eV
energy without entropy = 2092.84341020 energy(sigma->0) = 2092.84118392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232949E+04 (-0.2141722E+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 = 23119.62708382
-Hartree energ DENC = -37297.83775951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09531192
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340666
eigenvalues EBANDS = -2772.08411546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.10871969 eV
energy without entropy = -140.11212635 energy(sigma->0) = -140.10985525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3212540E+03 (-0.3178067E+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 = 23119.62708382
-Hartree energ DENC = -37297.83775951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09531192
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00321969
eigenvalues EBANDS = -3093.33790640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.36269760 eV
energy without entropy = -461.36591728 energy(sigma->0) = -461.36377083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1316407E+02 (-0.1311849E+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 = 23119.62708382
-Hartree energ DENC = -37297.83775951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09531192
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01609277
eigenvalues EBANDS = -3106.51485435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.52677248 eV
energy without entropy = -474.54286524 energy(sigma->0) = -474.53213673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4208447E+00 (-0.4202720E+00)
number of electron 325.9999823 magnetization
augmentation part 11.8136710 magnetization
Broyden mixing:
rms(total) = 0.42130E+01 rms(broyden)= 0.42090E+01
rms(prec ) = 0.43674E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37297.83775951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09531192
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01161062
eigenvalues EBANDS = -3106.93121692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.94761719 eV
energy without entropy = -474.95922781 energy(sigma->0) = -474.95148739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2940880E+02 (-0.1254195E+02)
number of electron 325.9999837 magnetization
augmentation part 9.4963139 magnetization
Broyden mixing:
rms(total) = 0.24747E+01 rms(broyden)= 0.24738E+01
rms(prec ) = 0.25018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37692.34151273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.86568551
PAW double counting = 19872.70853205 -19203.19082632
entropy T*S EENTRO = 0.00556047
eigenvalues EBANDS = -2702.09521696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53881995 eV
energy without entropy = -445.54438042 energy(sigma->0) = -445.54067344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1292239E+00 (-0.1614446E+01)
number of electron 325.9999837 magnetization
augmentation part 8.9299090 magnetization
Broyden mixing:
rms(total) = 0.10456E+01 rms(broyden)= 0.10454E+01
rms(prec ) = 0.10705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
1.1982 1.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37762.33262778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.77121338
PAW double counting = 28200.16205759 -27530.73851691
entropy T*S EENTRO = 0.00236607
eigenvalues EBANDS = -2638.04149420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66804383 eV
energy without entropy = -445.67040990 energy(sigma->0) = -445.66883252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4865735E+00 (-0.1972866E+00)
number of electron 325.9999836 magnetization
augmentation part 9.1854905 magnetization
Broyden mixing:
rms(total) = 0.44196E+00 rms(broyden)= 0.44190E+00
rms(prec ) = 0.45596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
1.0385 1.0385 2.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37777.20590919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.64076201
PAW double counting = 31477.53191904 -30807.83126210
entropy T*S EENTRO = -0.01691356
eigenvalues EBANDS = -2624.80902452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18147029 eV
energy without entropy = -445.16455673 energy(sigma->0) = -445.17583244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2210727E-01 (-0.6368561E-01)
number of electron 325.9999837 magnetization
augmentation part 9.1985557 magnetization
Broyden mixing:
rms(total) = 0.13824E+00 rms(broyden)= 0.13813E+00
rms(prec ) = 0.15076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
2.4022 1.0283 1.0283 0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37826.33947434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93411365
PAW double counting = 34502.45161903 -33833.05406202
entropy T*S EENTRO = 0.02087866
eigenvalues EBANDS = -2579.68139602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15936302 eV
energy without entropy = -445.18024168 energy(sigma->0) = -445.16632258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1966176E-01 (-0.1091845E-01)
number of electron 325.9999837 magnetization
augmentation part 9.2088490 magnetization
Broyden mixing:
rms(total) = 0.77800E-01 rms(broyden)= 0.77315E-01
rms(prec ) = 0.85239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
2.4800 1.2740 1.0575 1.0575 0.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37831.56130219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26379802
PAW double counting = 34750.57072522 -34081.12614245
entropy T*S EENTRO = -0.02253140
eigenvalues EBANDS = -2574.77320650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13970127 eV
energy without entropy = -445.11716987 energy(sigma->0) = -445.13219080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3863304E-02 (-0.4691791E-02)
number of electron 325.9999837 magnetization
augmentation part 9.1744992 magnetization
Broyden mixing:
rms(total) = 0.43209E-01 rms(broyden)= 0.42962E-01
rms(prec ) = 0.47725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
2.5065 1.7180 1.0266 1.0266 0.9315 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37836.50514201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62698881
PAW double counting = 34869.87892815 -34200.37180553
entropy T*S EENTRO = -0.00341853
eigenvalues EBANDS = -2570.27807350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14356457 eV
energy without entropy = -445.14014604 energy(sigma->0) = -445.14242506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2302504E-02 (-0.7664022E-03)
number of electron 325.9999837 magnetization
augmentation part 9.1819808 magnetization
Broyden mixing:
rms(total) = 0.20433E-01 rms(broyden)= 0.20388E-01
rms(prec ) = 0.24084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
2.5477 2.0801 1.0597 1.0597 1.0094 1.0094 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37837.04547490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62469529
PAW double counting = 34808.20687401 -34138.62910943
entropy T*S EENTRO = -0.01170105
eigenvalues EBANDS = -2569.80010902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14586708 eV
energy without entropy = -445.13416603 energy(sigma->0) = -445.14196673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2455153E-02 (-0.5582932E-03)
number of electron 325.9999837 magnetization
augmentation part 9.1839168 magnetization
Broyden mixing:
rms(total) = 0.13961E-01 rms(broyden)= 0.13911E-01
rms(prec ) = 0.16923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.5655 2.2000 1.0531 1.0531 1.0945 0.8658 0.8658 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37837.93431853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66619045
PAW double counting = 34742.74276304 -34073.13340235
entropy T*S EENTRO = -0.00618985
eigenvalues EBANDS = -2568.99232301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14832223 eV
energy without entropy = -445.14213238 energy(sigma->0) = -445.14625894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1383660E-02 (-0.1163113E-03)
number of electron 325.9999837 magnetization
augmentation part 9.1875178 magnetization
Broyden mixing:
rms(total) = 0.74521E-02 rms(broyden)= 0.74253E-02
rms(prec ) = 0.10325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
2.7907 2.3663 1.4548 1.0736 1.0736 1.0027 1.0151 1.0151 0.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37838.61941592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69861896
PAW double counting = 34717.63078408 -34048.01497705
entropy T*S EENTRO = -0.00992704
eigenvalues EBANDS = -2568.34374694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14970589 eV
energy without entropy = -445.13977885 energy(sigma->0) = -445.14639687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2449252E-02 (-0.9800552E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1834225 magnetization
Broyden mixing:
rms(total) = 0.81613E-02 rms(broyden)= 0.81308E-02
rms(prec ) = 0.10109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
2.9162 2.5186 1.9291 1.0502 1.0502 1.0263 1.0263 0.8481 0.8481 0.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.57943062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75166090
PAW double counting = 34697.59362056 -34027.97522892
entropy T*S EENTRO = -0.00658118
eigenvalues EBANDS = -2567.44515392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15215514 eV
energy without entropy = -445.14557397 energy(sigma->0) = -445.14996142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1708989E-02 (-0.4915360E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1865478 magnetization
Broyden mixing:
rms(total) = 0.38913E-02 rms(broyden)= 0.38465E-02
rms(prec ) = 0.53266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
3.1997 2.3470 2.1948 1.0512 1.0512 1.0754 1.0754 1.0617 0.8550 0.8550
0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.67987768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74995206
PAW double counting = 34682.28993446 -34012.67175505
entropy T*S EENTRO = -0.00964345
eigenvalues EBANDS = -2567.34143250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15386413 eV
energy without entropy = -445.14422068 energy(sigma->0) = -445.15064965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1503450E-02 (-0.2588024E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1866882 magnetization
Broyden mixing:
rms(total) = 0.23557E-02 rms(broyden)= 0.23470E-02
rms(prec ) = 0.31132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
3.6560 2.4404 2.4404 1.5343 1.0608 1.0608 1.1010 1.1010 0.9184 0.9184
0.8107 0.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.77157129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75982698
PAW double counting = 34684.92410091 -34015.30876788
entropy T*S EENTRO = -0.00847365
eigenvalues EBANDS = -2567.25944068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15536758 eV
energy without entropy = -445.14689393 energy(sigma->0) = -445.15254303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1315851E-02 (-0.2683805E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1874798 magnetization
Broyden mixing:
rms(total) = 0.25161E-02 rms(broyden)= 0.25137E-02
rms(prec ) = 0.28992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
4.6356 2.7836 2.4327 1.8828 1.1154 1.1154 1.1006 1.1006 0.9596 0.9596
0.8723 0.8723 0.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.64424737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75550851
PAW double counting = 34691.12899666 -34021.51462325
entropy T*S EENTRO = -0.00890263
eigenvalues EBANDS = -2567.38237338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15668343 eV
energy without entropy = -445.14778080 energy(sigma->0) = -445.15371589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5195044E-03 (-0.1035288E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1872437 magnetization
Broyden mixing:
rms(total) = 0.13090E-02 rms(broyden)= 0.13008E-02
rms(prec ) = 0.14675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
5.4716 2.8111 2.2443 2.1466 1.1332 1.1332 0.3881 1.1383 1.1383 1.1183
0.8495 0.8495 0.8340 0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.51128389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75333261
PAW double counting = 34696.47294571 -34026.85752022
entropy T*S EENTRO = -0.00825303
eigenvalues EBANDS = -2567.51538215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15720294 eV
energy without entropy = -445.14894991 energy(sigma->0) = -445.15445193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1485926E-03 (-0.5830584E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1867746 magnetization
Broyden mixing:
rms(total) = 0.13926E-02 rms(broyden)= 0.13918E-02
rms(prec ) = 0.14984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
5.9966 2.7947 2.2953 2.0206 1.3184 1.0697 1.0697 0.3881 1.0698 1.0698
0.9097 0.9097 0.8320 0.8382 0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.48916378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75540754
PAW double counting = 34699.17911276 -34029.56340299
entropy T*S EENTRO = -0.00843717
eigenvalues EBANDS = -2567.53982592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15735153 eV
energy without entropy = -445.14891436 energy(sigma->0) = -445.15453914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4347752E-04 (-0.9363529E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1866390 magnetization
Broyden mixing:
rms(total) = 0.83450E-03 rms(broyden)= 0.83432E-03
rms(prec ) = 0.92500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6103
6.6342 3.0164 2.4488 2.0575 1.1224 1.1224 1.3603 0.3881 1.0551 1.0551
1.0835 1.0835 0.8816 0.8816 0.8719 0.7020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.47066722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75632959
PAW double counting = 34699.01288996 -34029.39761548
entropy T*S EENTRO = -0.00839372
eigenvalues EBANDS = -2567.55889616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15739501 eV
energy without entropy = -445.14900128 energy(sigma->0) = -445.15459710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.9502495E-04 (-0.4234789E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1865667 magnetization
Broyden mixing:
rms(total) = 0.91013E-03 rms(broyden)= 0.90892E-03
rms(prec ) = 0.97991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5688
6.7566 3.0687 2.4618 2.0469 0.9620 0.9620 1.0912 1.0912 1.2245 1.2245
0.3881 1.1800 0.8736 0.8736 0.8623 0.8015 0.8015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.36458256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75432891
PAW double counting = 34698.83279475 -34029.21817103
entropy T*S EENTRO = -0.00831727
eigenvalues EBANDS = -2567.66250086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15749003 eV
energy without entropy = -445.14917276 energy(sigma->0) = -445.15471761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2338596E-04 (-0.5444997E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1866430 magnetization
Broyden mixing:
rms(total) = 0.50667E-03 rms(broyden)= 0.50636E-03
rms(prec ) = 0.55262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
7.0728 3.1236 2.4482 1.8239 1.8239 1.7744 0.9878 0.9878 1.0844 1.0844
0.3881 1.0265 1.0265 0.8831 0.8831 0.9320 0.7420 0.7420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.32973681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75340593
PAW double counting = 34698.53890844 -34028.92392831
entropy T*S EENTRO = -0.00840280
eigenvalues EBANDS = -2567.69671791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15751342 eV
energy without entropy = -445.14911062 energy(sigma->0) = -445.15471248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4113279E-04 (-0.1263324E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1868056 magnetization
Broyden mixing:
rms(total) = 0.37719E-03 rms(broyden)= 0.37622E-03
rms(prec ) = 0.41896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
7.2315 3.1896 2.5459 2.1116 2.1116 0.9426 0.9426 1.0794 1.0794 0.3881
1.2271 1.0334 1.0334 0.8859 0.8859 0.9432 0.7990 0.7990 0.7425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.26722242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75250023
PAW double counting = 34697.33011975 -34027.71474401
entropy T*S EENTRO = -0.00846158
eigenvalues EBANDS = -2567.75870455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15755455 eV
energy without entropy = -445.14909297 energy(sigma->0) = -445.15473402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1613097E-04 (-0.1421785E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1867538 magnetization
Broyden mixing:
rms(total) = 0.28272E-03 rms(broyden)= 0.28266E-03
rms(prec ) = 0.31025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
7.4681 3.4583 2.7295 2.3596 1.9986 1.2662 1.2662 0.9492 0.9492 1.0729
1.0729 0.3881 1.0543 1.0543 1.0203 0.8911 0.8911 0.8749 0.7423 0.7423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.24699457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75301640
PAW double counting = 34697.31679745 -34027.70152224
entropy T*S EENTRO = -0.00842916
eigenvalues EBANDS = -2567.77939659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15757068 eV
energy without entropy = -445.14914152 energy(sigma->0) = -445.15476096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1449601E-04 (-0.2091626E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1866695 magnetization
Broyden mixing:
rms(total) = 0.11127E-03 rms(broyden)= 0.11092E-03
rms(prec ) = 0.13025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6037
7.6404 3.6970 2.8834 2.3912 1.9779 0.9545 0.9545 1.2325 1.2325 1.1418
1.1418 0.3881 1.0467 1.0467 0.9639 0.9639 0.7802 0.7802 0.9080 0.8407
0.7107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.21643651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75317299
PAW double counting = 34697.40165048 -34027.78657216
entropy T*S EENTRO = -0.00841187
eigenvalues EBANDS = -2567.80994613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15758518 eV
energy without entropy = -445.14917331 energy(sigma->0) = -445.15478122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7797436E-05 (-0.1317286E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1866695 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.62708382
-Hartree energ DENC = -37839.19258663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75294752
PAW double counting = 34697.22977882 -34027.61469586
entropy T*S EENTRO = -0.00839415
eigenvalues EBANDS = -2567.83360071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15759297 eV
energy without entropy = -445.14919883 energy(sigma->0) = -445.15479493
--------------------------------------------------------------------------------------------------------
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 -89.3001 2 -89.3328 3 -89.3011 4 -89.3188 5 -89.5964
6 -89.5706 7 -89.2280 8 -89.6668 9 -89.2237 10 -89.6600
11 -91.5770 12 -89.2753 13 -89.3148 14 -89.2864 15 -89.3662
16 -89.5570 17 -89.5817 18 -89.2982 19 -89.6548 20 -89.3122
21 -89.6642 22 -89.2970 23 -89.3588 24 -89.2986 25 -89.3035
26 -89.7698 27 -89.5421 28 -89.1756 29 -89.6705 30 -89.2060
31 -89.6602 32 -89.2834 33 -89.3137 34 -89.2846 35 -89.3648
36 -89.4674 37 -89.7794 38 -89.3485 39 -89.6537 40 -89.3703
41 -89.6667 42 -91.4533 43 -76.8337 44 -76.4728 45 -76.4809
46 -76.4835 47 -76.3673 48 -76.5231 49 -76.4815 50 -76.4831
51 -76.4407 52 -76.4087 53 -76.4757 54 -76.4806 55 -76.4644
56 -76.8254 57 -76.4824 58 -76.4791 59 -39.6902 60 -39.7873
61 -39.8186 62 -39.6060 63 -40.6518 64 -39.8150 65 -39.7919
66 -40.4924 67 -39.5722 68 -39.7961 69 -39.8147 70 -39.6806
71 -39.8177 72 -39.7863 73 -39.6832 74 -70.9181 75 -81.5749
76 -81.4698 77 -81.2634 78 -82.0264 79 -79.1033 80 -81.2720
E-fermi : -0.1136 XC(G=0): -5.5329 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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204 3.7223 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -25.6348 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.129 26.692 0.001 0.001 0.000 0.003 0.001 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29193.67697-34645.88200 28571.76645 131.09260 -31.82610 -53.25064
Hartree 33637.29943-28396.04554 32597.86272 56.09618 0.96296 -9.75673
E(xc) -1328.38637 -1329.48695 -1327.30987 0.23619 -0.02124 -0.10753
Local -67093.67078 58782.52714-65398.24835 -181.76598 18.21727 51.57532
n-local 899.19475 905.75083 905.42931 2.50687 -4.14970 -0.30187
augment -24.04924 -20.39448 -23.35353 -0.99835 1.47676 2.35247
Kinetic 4568.25416 4541.76858 4506.39432 -7.98406 16.35297 9.20646
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1244322 -17.2057689 -22.9022844 -0.8165385 1.0129107 -0.2825436
in kB -2.3800587 -13.1066183 -17.4459799 -0.6220041 0.7715921 -0.2152296
external PRESSURE = -10.9775523 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.203E+03 -.880E+03 0.268E+03 0.218E+03 0.897E+03 -.287E+03 -.156E+02 -.189E+02 0.202E+02 -.968E-03 -.142E-02 0.113E-02
-----------------------------------------------------------------------------------------------
-.621E+02 0.314E+02 0.231E+02 0.568E-13 0.682E-12 0.284E-12 0.622E+02 -.314E+02 -.231E+02 -.905E-03 0.224E-02 0.609E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50302 7.78304 0.68423 -0.001727 0.003582 0.037956
6.50727 9.75472 4.81691 -0.003651 -0.000478 -0.084895
0.75531 7.77818 2.08759 0.000617 0.004189 -0.037801
0.75565 9.70766 3.44328 0.004351 0.007296 0.078587
6.56538 13.71420 4.73050 -0.087822 -0.316334 -0.183826
0.78884 13.60965 3.32845 0.024681 -0.007780 0.139772
6.49601 11.61504 0.71792 0.078972 -0.001313 -0.010134
6.47612 5.81189 4.79005 0.001092 0.011621 -0.009586
0.76110 11.61043 2.07965 0.015638 0.017268 -0.053201
0.72753 5.79243 3.40371 0.001396 0.013537 0.009034
2.47973 16.64875 5.64776 0.062708 -0.696577 0.191220
6.50600 7.79538 6.12114 0.001371 -0.001050 0.047720
6.50766 9.72427 10.17757 0.002322 -0.025286 -0.092905
0.75687 7.81122 7.52007 0.003578 -0.010114 -0.058258
0.76388 9.78993 8.80776 -0.002595 0.020194 0.118701
6.49788 13.60415 10.28199 0.202734 0.066907 -0.133872
0.75789 13.74861 8.93125 0.121415 -1.007825 0.304316
6.51680 11.75098 6.09083 0.004084 0.017616 0.068513
6.47647 5.79178 10.21398 -0.002180 0.014678 -0.007553
0.75974 11.76766 7.48980 0.007387 0.345381 0.119342
0.72973 5.81636 8.83259 -0.000714 0.000390 0.017396
2.67185 7.78276 0.68493 0.005585 0.004904 0.037594
2.67675 9.74673 4.80895 -0.004944 0.052239 -0.071257
4.58786 7.78606 2.08809 0.000040 -0.007641 -0.034194
4.59569 9.71296 3.44753 -0.001501 -0.038890 0.083633
2.71036 13.66744 4.69066 0.055488 -0.307176 -0.165139
4.64986 13.64563 3.35242 -0.034548 -0.000333 0.142120
2.69531 11.61498 0.73191 -0.043715 -0.014773 0.016051
2.64399 5.80572 4.78781 -0.001758 0.020296 -0.007098
4.60378 11.63231 2.11646 -0.008998 0.002001 -0.112966
4.56046 5.79855 3.40423 -0.000025 0.019210 0.006585
2.67010 7.78932 6.12050 0.004936 0.011272 0.035363
2.68140 9.72658 10.18307 -0.001272 -0.002972 -0.083359
4.58813 7.80167 7.51244 0.001067 0.007939 -0.042069
4.59396 9.77726 8.80292 -0.004193 0.009436 0.098439
2.67702 13.59426 10.29848 -0.186175 -0.069908 0.004156
4.57602 13.67283 8.93870 -0.069129 -0.085744 -0.093249
2.68407 11.73509 6.10577 -0.045624 0.119285 0.040390
2.64469 5.79169 10.21556 0.001474 0.013330 -0.007714
4.60338 11.76539 7.49458 -0.011492 0.005257 -0.041391
4.56008 5.81054 8.83210 -0.001413 0.009432 0.012523
4.65526 16.71005 8.02595 0.150711 -0.358318 -0.075223
2.74654 15.05993 5.61108 -0.390092 -0.038052 0.297243
0.85734 14.93691 2.29094 -0.000970 0.102321 -0.019186
2.55987 4.50560 5.86250 0.009344 -0.020547 0.007977
0.64169 4.48295 2.34003 0.011075 -0.022328 -0.003935
2.78224 14.91542 0.50138 0.033746 0.098797 0.051411
1.02097 15.21942 8.25799 0.415130 0.328573 -0.177016
2.55850 4.48513 0.44547 0.010799 -0.021257 0.003762
0.64427 4.52984 7.74169 0.011803 -0.025317 -0.004151
6.54641 15.04064 5.73259 0.039443 0.200137 0.132213
4.70131 14.95617 2.29713 0.033892 0.066397 -0.056839
6.39005 4.51331 5.86646 0.010018 -0.024209 0.007637
4.47594 4.48982 2.33957 0.009810 -0.022065 -0.003848
6.60831 14.93244 0.47700 -0.064088 0.110309 0.057611
4.52931 15.09493 8.04891 0.028771 0.370477 -0.068935
6.39093 4.48602 0.44465 0.011154 -0.020127 0.002151
4.47458 4.52156 7.74418 0.011444 -0.022767 -0.004014
0.09573 15.03120 1.63389 -0.011031 -0.039532 0.002072
7.15116 4.43054 6.51842 -0.003763 0.016491 -0.002416
1.40140 4.39476 1.68879 -0.005975 0.015768 0.002078
2.01274 15.03155 1.14500 0.024260 -0.025603 -0.007786
0.35096 15.77980 7.84833 -0.449242 0.146689 -0.062240
7.15013 4.39782 1.09666 -0.006094 0.015247 -0.003536
1.40711 4.44002 7.09280 -0.005237 0.013761 0.000925
7.24147 15.72608 5.66737 -0.154406 -0.053868 -0.094712
3.93718 15.04055 1.63754 -0.019602 -0.046139 0.046550
3.31986 4.42096 6.51513 -0.002489 0.020206 -0.003992
5.23482 4.40035 1.68746 -0.005319 0.019215 0.004462
5.84742 15.03588 1.13129 -0.042175 0.027901 0.061128
3.31814 4.39820 1.09690 -0.006116 0.016495 -0.001909
5.23683 4.43589 7.09378 -0.004722 0.014047 0.002026
3.32414 19.03894 7.08166 -0.060558 -0.421045 0.018923
3.66458 17.37013 6.71147 0.328676 0.738665 -0.743731
6.17392 17.16091 7.80044 -0.263243 0.030270 0.014522
2.63411 17.13954 4.15832 -0.271841 0.555634 -0.218009
4.20588 17.24806 9.46359 -0.010776 0.146961 -0.533847
0.94008 16.94352 6.13216 0.980951 0.084318 -0.391749
3.24454 19.94855 7.31171 -0.220673 0.919987 0.334461
4.46067 18.26901 5.65035 -0.210078 -1.100555 1.150980
-----------------------------------------------------------------------------------
total drift: 0.035576 -0.021267 0.008072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1575929742 eV
energy without entropy= -445.1491988290 energy(sigma->0) = -445.15479493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.722 0.929 0.061 1.713
3 0.724 0.927 0.057 1.707
4 0.722 0.933 0.062 1.717
5 0.704 0.926 0.160 1.790
6 0.708 0.931 0.151 1.790
7 0.724 0.942 0.060 1.725
8 0.706 0.916 0.148 1.769
9 0.724 0.942 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.625 0.940 0.475 2.040
12 0.724 0.928 0.057 1.710
13 0.722 0.932 0.062 1.716
14 0.724 0.926 0.057 1.707
15 0.723 0.922 0.060 1.705
16 0.709 0.930 0.151 1.791
17 0.705 0.923 0.168 1.795
18 0.723 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.913 0.055 1.692
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.722 0.926 0.061 1.710
24 0.724 0.926 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.706 0.912 0.156 1.774
27 0.708 0.926 0.151 1.786
28 0.724 0.944 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.724 0.944 0.060 1.727
31 0.706 0.917 0.148 1.771
32 0.724 0.927 0.057 1.709
33 0.722 0.930 0.062 1.714
34 0.724 0.927 0.057 1.708
35 0.722 0.923 0.060 1.706
36 0.709 0.933 0.151 1.794
37 0.706 0.914 0.153 1.773
38 0.722 0.922 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.722 0.920 0.056 1.699
41 0.706 0.916 0.148 1.770
42 0.619 0.932 0.471 2.022
43 1.237 2.974 0.006 4.217
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.246 2.937 0.009 4.193
48 1.244 2.959 0.010 4.213
49 1.247 2.931 0.009 4.187
50 1.246 2.933 0.009 4.188
51 1.245 2.942 0.010 4.197
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.187
55 1.248 2.935 0.009 4.192
56 1.236 2.965 0.005 4.206
57 1.247 2.932 0.009 4.187
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 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.008 0.001 0.153
74 0.994 2.033 0.012 3.039
75 1.474 3.749 0.005 5.228
76 1.476 3.752 0.006 5.234
77 1.476 3.741 0.006 5.223
78 1.474 3.742 0.005 5.220
79 1.471 3.757 0.008 5.236
80 1.500 3.594 0.005 5.099
--------------------------------------------------
tot 61.80 110.39 4.98 177.16
total amount of memory used by VASP MPI-rank0 810253. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9238. 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): 754.515
User time (sec): 752.743
System time (sec): 1.772
Elapsed time (sec): 754.917
Maximum memory used (kb): 1584208.
Average memory used (kb): N/A
Minor page faults: 169230
Major page faults: 0
Voluntary context switches: 9596