iterations/neb0_image06_iter30_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 14:55:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 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 0.541 0.437- 51 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.538 0.307- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.36 9 2.36 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.36 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.322 0.657 0.522- 76 1.59 43 1.60 78 1.61 74 1.74
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 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.100 0.542 0.825- 48 1.67 16 2.34 36 2.35 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.39 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 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 0.432- 43 1.67 27 2.35 6 2.35 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
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 10 2.36 31 2.37 32 2.39
30 0.601 0.460 0.196- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 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 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.69 28 2.35 37 2.35 17 2.35
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.742- 75 1.59 77 1.59 56 1.60 74 1.78
43 0.355 0.595 0.518- 11 1.60 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.132 0.603 0.770- 63 0.95 17 1.67
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 0.859 0.593 0.533- 66 0.97 5 1.67
52 0.614 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 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.744- 42 1.60 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 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.061 0.623 0.716- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.621 0.525- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.751 0.653- 79 0.96
74 0.467 0.686 0.625- 80 1.60 11 1.74 42 1.78
75 0.798 0.679 0.720- 42 1.59
76 0.314 0.677 0.384- 11 1.59
77 0.546 0.681 0.873- 42 1.59
78 0.127 0.668 0.572- 11 1.61
79 0.433 0.789 0.664- 73 0.96
80 0.583 0.707 0.512- 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)
0.848953160 0.307559540 0.062960550
0.849462110 0.385209730 0.444293920
0.098876280 0.307301590 0.192481720
0.098854400 0.383437500 0.317751850
0.857106310 0.541339960 0.436695400
0.103090090 0.537522930 0.307004160
0.847912140 0.458855200 0.066302940
0.845316400 0.229669730 0.442027520
0.099417370 0.458536350 0.191724140
0.095136150 0.228915940 0.313976550
0.322250770 0.656855670 0.522211820
0.849371860 0.307928850 0.564994240
0.849322800 0.384243070 0.939032610
0.099109440 0.308765570 0.693986460
0.099940510 0.387067130 0.813116400
0.850067810 0.537231890 0.948691840
0.100192870 0.541902420 0.824733330
0.850833610 0.464076830 0.561750160
0.845360450 0.228906590 0.942491930
0.099778310 0.465694790 0.691426430
0.095472050 0.229943580 0.815020920
0.349028400 0.307544740 0.063076060
0.349527870 0.384972230 0.443518200
0.599048220 0.307695430 0.192503420
0.600043070 0.383652450 0.318288900
0.353849850 0.539813350 0.432492420
0.606802780 0.539585790 0.310425500
0.352237390 0.458839690 0.067925850
0.345157780 0.229415890 0.441857290
0.601293590 0.459783680 0.195991650
0.595295570 0.229257830 0.314029030
0.348710810 0.307703660 0.564839670
0.350278090 0.384361490 0.939657070
0.598976510 0.308278830 0.693299060
0.599693370 0.386351450 0.812356120
0.349278030 0.536751480 0.950818440
0.598084560 0.539493600 0.824703980
0.350440300 0.463721880 0.562916570
0.345399060 0.228899470 0.942659650
0.601059130 0.464671320 0.691404420
0.595307880 0.229619180 0.814898720
0.604006020 0.659216820 0.741782900
0.355413040 0.594598090 0.517728170
0.111905840 0.589898330 0.210815320
0.334362640 0.177961780 0.540718420
0.084041370 0.177143490 0.215999710
0.363936070 0.589154910 0.046441080
0.131595830 0.602687610 0.770482740
0.334194980 0.177277430 0.041037520
0.084395020 0.179185690 0.714243730
0.858806140 0.593167540 0.532585150
0.613937830 0.591056320 0.212062360
0.834145720 0.178292060 0.541087860
0.584430690 0.177524200 0.215929460
0.862048020 0.589842810 0.043912980
0.593770710 0.595981890 0.743509710
0.834315910 0.177303470 0.040910970
0.584237030 0.178703350 0.714558870
0.012553850 0.593553350 0.150100290
0.933336620 0.175130530 0.601316850
0.183043750 0.173726610 0.155838900
0.263224880 0.593590450 0.105576500
0.060992890 0.623387480 0.716496410
0.933264340 0.173862560 0.101127380
0.183866740 0.175625730 0.654369200
0.945604330 0.620981410 0.524705370
0.514056280 0.594107820 0.151264700
0.433422520 0.174689730 0.600985050
0.683371960 0.174047610 0.155730910
0.763125500 0.593861870 0.104503680
0.433214700 0.173924330 0.101207980
0.683572770 0.175377870 0.654476800
0.436278760 0.751067750 0.652715190
0.467433150 0.686072830 0.625169980
0.798172380 0.678916530 0.719649270
0.313903030 0.677133650 0.383897850
0.546140450 0.681085690 0.872831210
0.127321360 0.668366840 0.572051430
0.432526350 0.788703420 0.664418050
0.582736000 0.706846210 0.511674500
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)
0.84895316 0.30755954 0.06296055
0.84946211 0.38520973 0.44429392
0.09887628 0.30730159 0.19248172
0.09885440 0.38343750 0.31775185
0.85710631 0.54133996 0.43669540
0.10309009 0.53752293 0.30700416
0.84791214 0.45885520 0.06630294
0.84531640 0.22966973 0.44202752
0.09941737 0.45853635 0.19172414
0.09513615 0.22891594 0.31397655
0.32225077 0.65685567 0.52221182
0.84937186 0.30792885 0.56499424
0.84932280 0.38424307 0.93903261
0.09910944 0.30876557 0.69398646
0.09994051 0.38706713 0.81311640
0.85006781 0.53723189 0.94869184
0.10019287 0.54190242 0.82473333
0.85083361 0.46407683 0.56175016
0.84536045 0.22890659 0.94249193
0.09977831 0.46569479 0.69142643
0.09547205 0.22994358 0.81502092
0.34902840 0.30754474 0.06307606
0.34952787 0.38497223 0.44351820
0.59904822 0.30769543 0.19250342
0.60004307 0.38365245 0.31828890
0.35384985 0.53981335 0.43249242
0.60680278 0.53958579 0.31042550
0.35223739 0.45883969 0.06792585
0.34515778 0.22941589 0.44185729
0.60129359 0.45978368 0.19599165
0.59529557 0.22925783 0.31402903
0.34871081 0.30770366 0.56483967
0.35027809 0.38436149 0.93965707
0.59897651 0.30827883 0.69329906
0.59969337 0.38635145 0.81235612
0.34927803 0.53675148 0.95081844
0.59808456 0.53949360 0.82470398
0.35044030 0.46372188 0.56291657
0.34539906 0.22889947 0.94265965
0.60105913 0.46467132 0.69140442
0.59530788 0.22961918 0.81489872
0.60400602 0.65921682 0.74178290
0.35541304 0.59459809 0.51772817
0.11190584 0.58989833 0.21081532
0.33436264 0.17796178 0.54071842
0.08404137 0.17714349 0.21599971
0.36393607 0.58915491 0.04644108
0.13159583 0.60268761 0.77048274
0.33419498 0.17727743 0.04103752
0.08439502 0.17918569 0.71424373
0.85880614 0.59316754 0.53258515
0.61393783 0.59105632 0.21206236
0.83414572 0.17829206 0.54108786
0.58443069 0.17752420 0.21592946
0.86204802 0.58984281 0.04391298
0.59377071 0.59598189 0.74350971
0.83431591 0.17730347 0.04091097
0.58423703 0.17870335 0.71455887
0.01255385 0.59355335 0.15010029
0.93333662 0.17513053 0.60131685
0.18304375 0.17372661 0.15583890
0.26322488 0.59359045 0.10557650
0.06099289 0.62338748 0.71649641
0.93326434 0.17386256 0.10112738
0.18386674 0.17562573 0.65436920
0.94560433 0.62098141 0.52470537
0.51405628 0.59410782 0.15126470
0.43342252 0.17468973 0.60098505
0.68337196 0.17404761 0.15573091
0.76312550 0.59386187 0.10450368
0.43321470 0.17392433 0.10120798
0.68357277 0.17537787 0.65447680
0.43627876 0.75106775 0.65271519
0.46743315 0.68607283 0.62516998
0.79817238 0.67891653 0.71964927
0.31390303 0.67713365 0.38389785
0.54614045 0.68108569 0.87283121
0.12732136 0.66836684 0.57205143
0.43252635 0.78870342 0.66441805
0.58273600 0.70684621 0.51167450
position of ions in cartesian coordinates (Angst):
6.50561296 7.78931442 0.68231985
6.50951310 9.75589866 4.81492873
0.75769882 7.78278153 2.08597444
0.75753115 9.71101481 3.44355941
6.56809136 13.71008409 4.73258159
0.78998967 13.61341323 3.32708390
6.49763552 11.62105857 0.71854220
6.47774410 5.81666152 4.79036716
0.76184525 11.61298331 2.07776435
0.72903783 5.79757088 3.40264551
2.46943988 16.63565807 5.65934527
6.50882150 7.79866764 6.12298948
6.50844555 9.73141684 10.17654054
0.75948555 7.81985858 7.52091170
0.76585412 9.80293955 8.81195384
6.51415463 13.60604229 10.28122013
0.76778798 13.72432907 8.93784953
6.52002304 11.75330261 6.08783254
6.47808166 5.79733408 10.21403009
0.76461117 11.79427939 7.49316799
0.73161187 5.82359710 8.83259362
2.67463953 7.78893959 0.68357166
2.67846702 9.74988369 4.80652205
4.59056641 7.79275600 2.08620961
4.59819005 9.71645868 3.44937956
2.71158679 13.67142086 4.68703280
4.64999038 13.66565763 3.36416185
2.69923034 11.62066576 0.73613010
2.64497858 5.81023271 4.78852233
4.60777291 11.64457344 2.12401247
4.56180948 5.80622965 3.40321425
2.67220581 7.79296443 6.12131436
2.68421603 9.73441597 10.18330798
4.59001689 7.80753130 7.51346217
4.59551026 9.78481409 8.80371449
2.67655247 13.59387533 10.30426665
4.58318179 13.66332281 8.93753145
2.68545906 11.74431308 6.10047323
2.64682754 5.79715376 10.21584772
4.60597622 11.76835878 7.49292946
4.56190382 5.81538128 8.83126930
4.62855853 16.69545703 8.03889415
2.72356567 15.05891015 5.61075479
0.85754564 14.93988309 2.28466043
2.56225435 4.50709563 5.85990610
0.64401742 4.48637146 2.34084502
2.78887850 14.92105508 0.50329406
1.00843200 15.26378695 8.34992178
2.56096955 4.48976365 0.44473427
0.64672748 4.53809262 7.74044501
6.58111733 15.02267975 5.77176374
4.70466699 14.96921057 2.29817493
6.39214207 4.51546037 5.86390982
4.47855082 4.49601339 2.34008370
6.60596018 14.93847697 0.47589638
4.55012433 15.09395654 8.05760804
6.39344625 4.49042314 0.44336282
4.47706678 4.52587678 7.74386026
0.09620141 15.03245085 1.62667587
7.15225185 4.43539083 6.51662705
1.40268256 4.39983487 1.68886668
2.01711858 15.03339045 1.14415998
0.46739462 15.78803600 7.76485788
7.15169796 4.40327797 1.09594371
1.40898922 4.44793236 7.09156916
7.24626054 15.72709939 5.68636852
3.93926468 15.04649347 1.63929488
3.32136011 4.42422704 6.51303124
5.23674767 4.40796458 1.68769636
5.84790702 15.04026449 1.13253355
3.31976757 4.40484237 1.09681719
5.23828649 4.44165501 7.09273525
3.34324777 19.02169205 7.07364422
3.58198697 17.37561771 6.77512962
6.11647477 17.19437582 7.79902625
2.40547031 17.14922225 4.16040081
4.18512888 17.24931240 9.45909876
0.97567631 16.92719226 6.19947008
3.31449267 19.97486056 7.20047116
4.46556424 17.90172848 5.54514959
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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 2367
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095684E+04 (-0.1161222E+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 = 23408.75301153
-Hartree energ DENC = -37583.70317131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31314817
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00642872
eigenvalues EBANDS = -539.76038369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.68352886 eV
energy without entropy = 2095.68995758 energy(sigma->0) = 2095.68567177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2235519E+04 (-0.2148669E+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 = 23408.75301153
-Hartree energ DENC = -37583.70317131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31314817
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357726
eigenvalues EBANDS = -2775.28964336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.83572483 eV
energy without entropy = -139.83930209 energy(sigma->0) = -139.83691725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3219382E+03 (-0.3187042E+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 = 23408.75301153
-Hartree energ DENC = -37583.70317131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31314817
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00321865
eigenvalues EBANDS = -3097.22749860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.77393867 eV
energy without entropy = -461.77715732 energy(sigma->0) = -461.77501156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1282805E+02 (-0.1277741E+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 = 23408.75301153
-Hartree energ DENC = -37583.70317131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31314817
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02078365
eigenvalues EBANDS = -3110.07311293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.60198801 eV
energy without entropy = -474.62277166 energy(sigma->0) = -474.60891589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4309079E+00 (-0.4304931E+00)
number of electron 325.9999875 magnetization
augmentation part 11.8151666 magnetization
Broyden mixing:
rms(total) = 0.42255E+01 rms(broyden)= 0.42213E+01
rms(prec ) = 0.43794E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -37583.70317131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31314817
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01858314
eigenvalues EBANDS = -3110.50182028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.03289586 eV
energy without entropy = -475.05147901 energy(sigma->0) = -475.03909024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2945013E+02 (-0.1254187E+02)
number of electron 325.9999885 magnetization
augmentation part 9.5050560 magnetization
Broyden mixing:
rms(total) = 0.24824E+01 rms(broyden)= 0.24815E+01
rms(prec ) = 0.25093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -37976.65689902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12015857
PAW double counting = 19909.25058609 -19239.76268251
entropy T*S EENTRO = 0.00723407
eigenvalues EBANDS = -2707.17604461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58276168 eV
energy without entropy = -445.58999574 energy(sigma->0) = -445.58517303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1573471E+00 (-0.1625787E+01)
number of electron 325.9999886 magnetization
augmentation part 8.9359728 magnetization
Broyden mixing:
rms(total) = 0.10458E+01 rms(broyden)= 0.10456E+01
rms(prec ) = 0.10704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
1.1995 1.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38047.12266942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.09332343
PAW double counting = 28318.83494032 -27649.47078779
entropy T*S EENTRO = 0.00114898
eigenvalues EBANDS = -2642.71095000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74010875 eV
energy without entropy = -445.74125773 energy(sigma->0) = -445.74049174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4864948E+00 (-0.1954920E+00)
number of electron 325.9999885 magnetization
augmentation part 9.1792719 magnetization
Broyden mixing:
rms(total) = 0.44483E+00 rms(broyden)= 0.44478E+00
rms(prec ) = 0.45831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
1.0409 1.0409 2.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38061.27314952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95941461
PAW double counting = 31611.31275198 -30941.66866413
entropy T*S EENTRO = -0.00719122
eigenvalues EBANDS = -2630.21166141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25361393 eV
energy without entropy = -445.24642272 energy(sigma->0) = -445.25121686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4222113E-01 (-0.5806822E-01)
number of electron 325.9999886 magnetization
augmentation part 9.2184391 magnetization
Broyden mixing:
rms(total) = 0.97019E-01 rms(broyden)= 0.96972E-01
rms(prec ) = 0.10295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
2.4695 1.0812 1.0812 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38109.97309884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23863637
PAW double counting = 34685.65505078 -34016.29082186
entropy T*S EENTRO = -0.00040805
eigenvalues EBANDS = -2585.47563694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21139280 eV
energy without entropy = -445.21098476 energy(sigma->0) = -445.21125679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1493624E-01 (-0.1184022E-01)
number of electron 325.9999885 magnetization
augmentation part 9.2124125 magnetization
Broyden mixing:
rms(total) = 0.11218E+00 rms(broyden)= 0.11171E+00
rms(prec ) = 0.12750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
2.4610 1.1563 1.0676 1.0676 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38118.63279096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83968077
PAW double counting = 35026.29726569 -34356.87368263
entropy T*S EENTRO = -0.02883948
eigenvalues EBANDS = -2577.46284816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22632904 eV
energy without entropy = -445.19748956 energy(sigma->0) = -445.21671588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8773301E-02 (-0.2284558E-02)
number of electron 325.9999885 magnetization
augmentation part 9.1686464 magnetization
Broyden mixing:
rms(total) = 0.55108E-01 rms(broyden)= 0.54281E-01
rms(prec ) = 0.60198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
2.4880 1.7074 1.0235 1.0235 0.8868 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38119.33247870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91637828
PAW double counting = 35008.95230646 -34339.51090073
entropy T*S EENTRO = 0.00250621
eigenvalues EBANDS = -2576.88025300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21755574 eV
energy without entropy = -445.22006195 energy(sigma->0) = -445.21839114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2676596E-02 (-0.8627072E-03)
number of electron 325.9999885 magnetization
augmentation part 9.1785295 magnetization
Broyden mixing:
rms(total) = 0.23561E-01 rms(broyden)= 0.23555E-01
rms(prec ) = 0.27450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
2.4686 2.2337 1.0392 1.0392 0.9441 0.9441 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38119.51043198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90780437
PAW double counting = 34950.21152738 -34280.68227309
entropy T*S EENTRO = -0.00500211
eigenvalues EBANDS = -2576.77674263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22023234 eV
energy without entropy = -445.21523022 energy(sigma->0) = -445.21856497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2510092E-02 (-0.7374149E-03)
number of electron 325.9999885 magnetization
augmentation part 9.1907290 magnetization
Broyden mixing:
rms(total) = 0.11334E-01 rms(broyden)= 0.11297E-01
rms(prec ) = 0.14431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
2.5401 2.2105 1.0230 1.0230 1.0625 0.8637 0.8637 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38120.12402355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93643558
PAW double counting = 34875.87541376 -34206.30329680
entropy T*S EENTRO = -0.00812242
eigenvalues EBANDS = -2576.23403473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22274243 eV
energy without entropy = -445.21462001 energy(sigma->0) = -445.22003495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1296756E-02 (-0.1340905E-03)
number of electron 325.9999885 magnetization
augmentation part 9.1894911 magnetization
Broyden mixing:
rms(total) = 0.71458E-02 rms(broyden)= 0.71405E-02
rms(prec ) = 0.10344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
2.7357 2.3911 1.0342 1.0342 1.1100 1.0014 1.0360 1.0360 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38120.91212202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99111431
PAW double counting = 34870.42934263 -34200.86305154
entropy T*S EENTRO = -0.00717133
eigenvalues EBANDS = -2575.49703695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22403918 eV
energy without entropy = -445.21686786 energy(sigma->0) = -445.22164874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1974710E-02 (-0.6885696E-04)
number of electron 325.9999885 magnetization
augmentation part 9.1895252 magnetization
Broyden mixing:
rms(total) = 0.42629E-02 rms(broyden)= 0.42552E-02
rms(prec ) = 0.68744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
2.8378 2.4077 2.0941 0.9668 0.9668 0.9330 0.9330 0.9868 0.9868 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38121.48912461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02746171
PAW double counting = 34860.59301965 -34191.01686511
entropy T*S EENTRO = -0.00803032
eigenvalues EBANDS = -2574.96736096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22601389 eV
energy without entropy = -445.21798358 energy(sigma->0) = -445.22333712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2256256E-02 (-0.5726325E-04)
number of electron 325.9999885 magnetization
augmentation part 9.1882015 magnetization
Broyden mixing:
rms(total) = 0.34668E-02 rms(broyden)= 0.34588E-02
rms(prec ) = 0.48832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
3.3110 2.3949 2.2134 0.9971 0.9971 1.1001 1.0234 1.0234 0.9079 0.9079
0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38121.83089692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05506202
PAW double counting = 34851.46200245 -34181.89512382
entropy T*S EENTRO = -0.00713939
eigenvalues EBANDS = -2574.64706023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22827015 eV
energy without entropy = -445.22113076 energy(sigma->0) = -445.22589035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1669049E-02 (-0.4323079E-04)
number of electron 325.9999885 magnetization
augmentation part 9.1890617 magnetization
Broyden mixing:
rms(total) = 0.26794E-02 rms(broyden)= 0.26774E-02
rms(prec ) = 0.33954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
3.7404 2.6393 2.4341 1.8405 1.0385 1.0385 0.8856 0.9830 0.9830 0.9372
0.9372 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38121.75172255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05795575
PAW double counting = 34845.68961221 -34176.12373166
entropy T*S EENTRO = -0.00738144
eigenvalues EBANDS = -2574.72955725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22993920 eV
energy without entropy = -445.22255776 energy(sigma->0) = -445.22747872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1442460E-02 (-0.3294045E-04)
number of electron 325.9999885 magnetization
augmentation part 9.1907405 magnetization
Broyden mixing:
rms(total) = 0.24076E-02 rms(broyden)= 0.24054E-02
rms(prec ) = 0.26316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
4.5646 2.7152 2.3170 1.9455 1.0030 1.0030 1.0462 1.0462 0.9294 0.9294
0.8993 0.8993 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38121.33653208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04552201
PAW double counting = 34847.07864206 -34177.51220062
entropy T*S EENTRO = -0.00725451
eigenvalues EBANDS = -2575.13444426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23138166 eV
energy without entropy = -445.22412715 energy(sigma->0) = -445.22896349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2548370E-03 (-0.6381415E-05)
number of electron 325.9999885 magnetization
augmentation part 9.1901405 magnetization
Broyden mixing:
rms(total) = 0.18815E-02 rms(broyden)= 0.18807E-02
rms(prec ) = 0.20471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
5.0389 2.8859 2.3712 1.7828 0.2747 1.1894 1.1894 1.1143 1.1143 0.9725
0.8746 0.8746 0.8183 0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38121.27669819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04607488
PAW double counting = 34850.53288439 -34180.96610012
entropy T*S EENTRO = -0.00720179
eigenvalues EBANDS = -2575.19548140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23163650 eV
energy without entropy = -445.22443470 energy(sigma->0) = -445.22923590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1891568E-03 (-0.6777078E-05)
number of electron 325.9999885 magnetization
augmentation part 9.1899832 magnetization
Broyden mixing:
rms(total) = 0.10949E-02 rms(broyden)= 0.10933E-02
rms(prec ) = 0.12220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
5.7085 2.7775 2.4783 1.8813 1.5327 0.2747 1.0522 1.0522 1.0112 1.0112
0.9241 0.9241 0.8915 0.8915 0.7370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38121.18165962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04583456
PAW double counting = 34855.55834815 -34185.98962311
entropy T*S EENTRO = -0.00709431
eigenvalues EBANDS = -2575.29251706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23182565 eV
energy without entropy = -445.22473135 energy(sigma->0) = -445.22946088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1078434E-03 (-0.1485324E-05)
number of electron 325.9999885 magnetization
augmentation part 9.1897804 magnetization
Broyden mixing:
rms(total) = 0.81198E-03 rms(broyden)= 0.81163E-03
rms(prec ) = 0.89960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
6.6205 3.0385 2.4945 1.9716 1.4326 1.1750 1.1750 0.2747 1.0044 1.0044
0.9845 0.9845 0.9196 0.9196 0.8314 0.8314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38121.13483193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04815519
PAW double counting = 34857.61826186 -34188.05010283
entropy T*S EENTRO = -0.00715967
eigenvalues EBANDS = -2575.34114185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23193350 eV
energy without entropy = -445.22477382 energy(sigma->0) = -445.22954694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.8381508E-04 (-0.2125146E-05)
number of electron 325.9999885 magnetization
augmentation part 9.1895807 magnetization
Broyden mixing:
rms(total) = 0.52423E-03 rms(broyden)= 0.52350E-03
rms(prec ) = 0.58330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
6.9222 3.0035 2.4845 1.9804 0.2747 1.2485 1.2485 1.2436 1.0689 1.0689
0.9298 0.9298 0.8965 0.8965 0.8436 0.8436 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38121.03119691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04633188
PAW double counting = 34856.76760775 -34187.20033677
entropy T*S EENTRO = -0.00715885
eigenvalues EBANDS = -2575.44215014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23201731 eV
energy without entropy = -445.22485846 energy(sigma->0) = -445.22963103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2219137E-04 (-0.3521293E-06)
number of electron 325.9999885 magnetization
augmentation part 9.1896014 magnetization
Broyden mixing:
rms(total) = 0.33985E-03 rms(broyden)= 0.33974E-03
rms(prec ) = 0.39695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6181
7.2577 3.0551 2.3168 2.3168 1.6612 1.6612 1.0658 1.0658 0.2747 1.0342
1.0342 0.8446 0.8446 1.0261 1.0261 0.9191 0.9191 0.8035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38120.99382869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04550762
PAW double counting = 34856.02305158 -34186.45546307
entropy T*S EENTRO = -0.00715618
eigenvalues EBANDS = -2575.47903649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23203950 eV
energy without entropy = -445.22488332 energy(sigma->0) = -445.22965411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5108176E-04 (-0.6873644E-06)
number of electron 325.9999885 magnetization
augmentation part 9.1897325 magnetization
Broyden mixing:
rms(total) = 0.26767E-03 rms(broyden)= 0.26732E-03
rms(prec ) = 0.29830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
7.4879 3.3090 2.5549 2.1656 1.9499 0.2747 1.0341 1.0341 1.1585 1.1585
1.0353 1.0353 0.8698 0.8698 1.0107 1.0107 0.9121 0.9121 0.7513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38120.90217690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04429428
PAW double counting = 34854.90862673 -34185.34054491
entropy T*S EENTRO = -0.00716631
eigenvalues EBANDS = -2575.57000921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23209058 eV
energy without entropy = -445.22492428 energy(sigma->0) = -445.22970182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1341982E-04 (-0.1527109E-06)
number of electron 325.9999885 magnetization
augmentation part 9.1897190 magnetization
Broyden mixing:
rms(total) = 0.27332E-03 rms(broyden)= 0.27327E-03
rms(prec ) = 0.29512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
7.6283 3.5501 2.7114 2.3850 1.9340 1.4408 1.4408 1.0386 1.0386 0.2747
1.2173 1.0284 1.0284 0.8512 0.8512 0.9298 0.9298 0.8868 0.8868 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38120.87905913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04474239
PAW double counting = 34855.63248623 -34186.06454693
entropy T*S EENTRO = -0.00715593
eigenvalues EBANDS = -2575.59345638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23210400 eV
energy without entropy = -445.22494808 energy(sigma->0) = -445.22971870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1359274E-04 (-0.1353568E-06)
number of electron 325.9999885 magnetization
augmentation part 9.1896801 magnetization
Broyden mixing:
rms(total) = 0.13366E-03 rms(broyden)= 0.13357E-03
rms(prec ) = 0.14852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
7.7896 3.9188 2.8854 2.3970 1.6325 1.6325 1.0812 1.0812 0.2747 1.1924
1.1924 1.1357 1.1357 0.9920 0.9920 0.8510 0.8510 0.9140 0.9140 0.7961
0.7961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38120.84387319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04484266
PAW double counting = 34855.59801465 -34186.03037389
entropy T*S EENTRO = -0.00716286
eigenvalues EBANDS = -2575.62845069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23211760 eV
energy without entropy = -445.22495473 energy(sigma->0) = -445.22972998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6158225E-05 (-0.1156188E-06)
number of electron 325.9999885 magnetization
augmentation part 9.1896801 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23408.75301153
-Hartree energ DENC = -38120.81711714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04459117
PAW double counting = 34855.24825133 -34185.68077280
entropy T*S EENTRO = -0.00716602
eigenvalues EBANDS = -2575.65479603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23212376 eV
energy without entropy = -445.22495773 energy(sigma->0) = -445.22973508
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
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--------------------------------------------------------------------------------------------------------
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 29523.44422-35040.39276 28925.63589 134.84119 -31.91128 -11.44640
Hartree 33959.68809-28755.39632 32916.45229 59.32309 -4.93474 17.15108
E(xc) -1328.80402 -1329.82390 -1327.53275 0.30679 -0.10975 -0.08551
Local -67748.31202 59529.56927-66061.67830 -187.99636 24.31224 -17.88054
n-local 900.36434 904.67662 907.26076 1.06981 -1.78999 -0.65224
augment -23.93922 -19.50992 -24.36922 -0.84500 1.21642 2.34355
Kinetic 4573.35942 4549.32770 4497.66737 -7.44352 13.56381 9.75827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.3574597 -16.9926472 -22.0073119 -0.7440027 0.3467165 -0.8117806
in kB 0.2722975 -12.9442713 -16.7642282 -0.5667494 0.2641138 -0.6183797
external PRESSURE = -9.8120673 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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-.216E+03 -.844E+03 0.291E+03 0.235E+03 0.857E+03 -.312E+03 -.184E+02 -.140E+02 0.223E+02 0.814E-04 -.533E-03 -.211E-04
-----------------------------------------------------------------------------------------------
-.727E+02 0.324E+02 0.320E+02 0.284E-13 -.341E-12 -.568E-13 0.727E+02 -.324E+02 -.320E+02 -.750E-03 -.437E-02 0.825E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50561 7.78931 0.68232 0.002041 0.003257 0.040552
6.50951 9.75590 4.81493 0.013882 -0.007170 -0.047425
0.75770 7.78278 2.08597 0.002102 0.010954 -0.033761
0.75753 9.71101 3.44356 0.007945 0.008120 0.049039
6.56809 13.71008 4.73258 -0.011191 -0.025662 -0.006779
0.78999 13.61341 3.32708 0.014386 0.020206 0.037623
6.49764 11.62106 0.71854 0.058202 0.004793 0.027759
6.47774 5.81666 4.79037 -0.001346 0.007625 -0.018389
0.76185 11.61298 2.07776 0.018517 0.012206 -0.025402
0.72904 5.79757 3.40265 0.000444 0.006935 0.020974
2.46944 16.63566 5.65935 -0.224002 -0.214689 -0.248708
6.50882 7.79867 6.12299 -0.001792 0.004973 0.041859
6.50845 9.73142 10.17654 -0.001196 -0.015938 -0.062436
0.75949 7.81986 7.52091 0.005276 0.013270 -0.048509
0.76585 9.80294 8.81195 0.005654 0.039127 0.050259
6.51415 13.60604 10.28122 -0.009379 0.045433 -0.053574
0.76779 13.72433 8.93785 0.112710 0.109521 0.023720
6.52002 11.75330 6.08783 0.003477 -0.016038 0.120971
6.47808 5.79733 10.21403 -0.003051 0.006705 -0.020452
0.76461 11.79428 7.49317 0.000409 0.066829 -0.033509
0.73161 5.82360 8.83259 -0.000000 0.001010 0.028303
2.67464 7.78894 0.68357 0.001373 0.009532 0.039475
2.67847 9.74988 4.80652 -0.015245 0.054239 -0.037109
4.59057 7.79276 2.08621 0.000467 -0.008040 -0.038911
4.59819 9.71646 3.44938 -0.007421 0.016902 0.047805
2.71159 13.67142 4.68703 -0.003200 -0.365621 -0.219924
4.64999 13.66566 3.36416 0.011457 -0.041623 -0.014341
2.69923 11.62067 0.73613 -0.029736 -0.038531 0.064660
2.64498 5.81023 4.78852 0.000989 0.013108 -0.023253
4.60777 11.64457 2.12401 0.000232 -0.007280 -0.093285
4.56181 5.80623 3.40321 0.001307 0.003797 0.022257
2.67221 7.79296 6.12131 0.004005 0.031132 0.037405
2.68422 9.73442 10.18331 0.000737 -0.002099 -0.060128
4.59002 7.80753 7.51346 0.001490 0.006027 -0.043612
4.59551 9.78481 8.80371 -0.003854 -0.012708 0.081651
2.67655 13.59388 10.30427 0.003111 -0.007559 -0.000932
4.58318 13.66332 8.93753 -0.029225 0.007781 0.022866
2.68546 11.74431 6.10047 -0.016653 0.062475 0.083924
2.64683 5.79715 10.21585 0.002816 0.004866 -0.020901
4.60598 11.76836 7.49293 -0.021179 -0.021431 -0.108894
4.56190 5.81538 8.83127 -0.000313 0.006187 0.023034
4.62856 16.69546 8.03889 0.123937 -0.161919 0.001784
2.72357 15.05891 5.61075 -0.052653 -0.298814 0.247891
0.85755 14.93988 2.28466 0.001125 0.017271 0.040213
2.56225 4.50710 5.85991 0.000058 -0.001877 -0.000442
0.64402 4.48637 2.34085 0.000310 -0.010194 0.002775
2.78888 14.92106 0.50329 0.017570 0.002362 -0.025332
1.00843 15.26379 8.34992 0.803796 -0.696114 0.546178
2.56097 4.48976 0.44473 -0.000518 -0.007980 -0.002295
0.64673 4.53809 7.74045 -0.000328 -0.009496 0.003738
6.58112 15.02268 5.77176 -0.165410 -0.202761 0.012409
4.70467 14.96921 2.29817 0.027776 0.033416 0.027019
6.39214 4.51546 5.86391 -0.000604 -0.010554 -0.002054
4.47855 4.49601 2.34008 -0.000743 -0.008706 0.002075
6.60596 14.93848 0.47590 0.012227 0.045460 -0.017351
4.55012 15.09396 8.05761 -0.049892 -0.168923 -0.039102
6.39345 4.49042 0.44336 0.000537 -0.007814 -0.003603
4.47707 4.52588 7.74386 0.000837 -0.009545 0.002580
0.09620 15.03245 1.62668 -0.020999 -0.030658 -0.001831
7.15225 4.43539 6.51663 0.005600 0.008436 0.004748
1.40268 4.39983 1.68887 0.004513 0.008076 -0.005027
2.01712 15.03339 1.14416 -0.001142 0.005970 0.016842
0.46739 15.78804 7.76486 -0.821080 0.316585 -0.445144
7.15170 4.40328 1.09594 0.004628 0.007348 0.003939
1.40899 4.44793 7.09157 0.005837 0.006997 -0.006242
7.24626 15.72710 5.68637 0.004326 0.125997 -0.166140
3.93926 15.04649 1.63929 -0.028265 -0.034190 0.022852
3.32136 4.42423 6.51303 0.007801 0.011723 0.004688
5.23675 4.40796 1.68770 0.004570 0.009915 -0.004421
5.84791 15.04026 1.13253 -0.062579 0.011710 0.050288
3.31977 4.40484 1.09682 0.004120 0.007502 0.005728
5.23829 4.44166 7.09274 0.006285 0.005413 -0.005553
3.34325 19.02169 7.07364 -0.103743 0.220153 0.119578
3.58199 17.37562 6.77513 0.602350 0.580982 -0.891598
6.11647 17.19438 7.79903 0.021572 0.116421 -0.143134
2.40547 17.14922 4.16040 0.092924 0.370150 0.065080
4.18513 17.24931 9.45910 -0.211266 0.195447 -0.151910
0.97568 16.92719 6.19947 -0.013939 0.118654 0.048462
3.31449 19.97486 7.20047 -0.057595 0.131925 0.057988
4.46556 17.90173 5.54515 -0.056188 -0.490993 1.020424
-----------------------------------------------------------------------------------
total drift: 0.034541 -0.000277 0.036555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2321237551 eV
energy without entropy= -445.2249577347 energy(sigma->0) = -445.22973508
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.926 0.057 1.707
2 0.722 0.930 0.062 1.714
3 0.724 0.927 0.057 1.707
4 0.722 0.933 0.062 1.718
5 0.704 0.922 0.156 1.782
6 0.707 0.930 0.150 1.787
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.724 0.942 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.492 2.075
12 0.724 0.928 0.057 1.710
13 0.722 0.932 0.062 1.717
14 0.724 0.925 0.057 1.706
15 0.723 0.919 0.060 1.702
16 0.709 0.931 0.150 1.790
17 0.704 0.916 0.160 1.780
18 0.723 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.915 0.055 1.694
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 1.709
24 0.724 0.926 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.706 0.917 0.157 1.781
27 0.708 0.927 0.151 1.786
28 0.724 0.945 0.060 1.729
29 0.706 0.915 0.148 1.769
30 0.724 0.940 0.059 1.724
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.722 0.931 0.062 1.715
34 0.724 0.926 0.057 1.708
35 0.722 0.924 0.060 1.707
36 0.709 0.933 0.151 1.792
37 0.706 0.911 0.152 1.769
38 0.722 0.921 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.722 0.922 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.624 0.954 0.492 2.071
43 1.237 2.982 0.006 4.225
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.241 2.958 0.010 4.209
49 1.247 2.931 0.009 4.187
50 1.246 2.933 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.191
56 1.236 2.973 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.155 0.006 0.000 0.162
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.157
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 0.138 0.007 0.001 0.146
74 1.009 2.020 0.012 3.042
75 1.474 3.752 0.006 5.232
76 1.476 3.749 0.006 5.231
77 1.476 3.747 0.006 5.228
78 1.473 3.757 0.005 5.235
79 1.471 3.748 0.007 5.227
80 1.499 3.601 0.005 5.105
--------------------------------------------------
tot 61.81 110.44 5.00 177.25
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 748.680
User time (sec): 747.044
System time (sec): 1.636
Elapsed time (sec): 748.697
Maximum memory used (kb): 1578184.
Average memory used (kb): N/A
Minor page faults: 169235
Major page faults: 0
Voluntary context switches: 7861