iterations/neb0_image08_iter44_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 18:05:20
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 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.67 9 2.36 26 2.37 5 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.351 0.662 0.518- 76 1.64 43 1.69 80 1.71 78 1.72 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.543 0.822- 48 1.60 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 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 2.38 3 2.38 39 2.38
23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 24 2.36 23 2.36
26 0.356 0.542 0.433- 43 1.63 27 2.35 6 2.37 38 2.38
27 0.608 0.540 0.309- 52 1.67 26 2.35 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 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 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.64 36 2.38 40 2.38 16 2.38
38 0.351 0.465 0.561- 23 2.38 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 35 2.38 37 2.38 38 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.590 0.662 0.747- 75 1.60 77 1.60 56 1.65 74 1.69
43 0.362 0.595 0.517- 26 1.63 11 1.69
44 0.112 0.589 0.209- 59 1.01 6 1.67
45 0.335 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 0.047- 62 1.01 36 1.67
48 0.120 0.604 0.779- 63 0.98 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.00 21 1.69
51 0.869 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.597 0.596 0.746- 37 1.64 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.00 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.705- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.946 0.622 0.525- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.00
73 0.436 0.753 0.658- 79 0.92
74 0.438 0.689 0.653- 42 1.69 11 1.75
75 0.786 0.679 0.718- 42 1.60
76 0.275 0.681 0.382- 11 1.64
77 0.551 0.679 0.887- 42 1.60
78 0.142 0.664 0.576- 11 1.72
79 0.436 0.790 0.658- 73 0.92
80 0.556 0.676 0.467- 11 1.71
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)
0.849340550 0.307670150 0.062813880
0.849984810 0.385158280 0.444433920
0.099255450 0.307454150 0.192710890
0.099429960 0.383436140 0.317815660
0.858570790 0.542129500 0.438621260
0.105298290 0.538266880 0.306897780
0.849703310 0.458654440 0.066125330
0.845580170 0.229754170 0.442181810
0.100226250 0.458799960 0.193670680
0.095385910 0.229022120 0.313743540
0.350584750 0.661935080 0.517505010
0.849726140 0.308009310 0.564984670
0.849723910 0.384243770 0.938889640
0.099621290 0.309179680 0.694249870
0.100374330 0.387742580 0.812761490
0.851055070 0.537261340 0.950813320
0.101857700 0.543273400 0.822153700
0.850884950 0.464079310 0.561292310
0.845584610 0.229031450 0.942605500
0.100495790 0.466586080 0.691496170
0.095754620 0.230134020 0.814956260
0.349222650 0.307730240 0.062825220
0.349419750 0.385932440 0.444399630
0.599280320 0.307818990 0.192604220
0.599992110 0.383735180 0.318386640
0.356435190 0.541830000 0.433498500
0.607945040 0.539894570 0.308998660
0.352226770 0.458578120 0.068028930
0.345399440 0.229637460 0.441996430
0.602369260 0.459784360 0.196312180
0.595549300 0.229405500 0.313867980
0.349039620 0.308205920 0.564460960
0.350399990 0.384456980 0.939586960
0.599202490 0.308462390 0.693574990
0.599772530 0.386464960 0.812549360
0.351654640 0.536837220 0.952699460
0.599787090 0.540544640 0.821407020
0.350719610 0.465392010 0.560806180
0.345783910 0.229018630 0.942719830
0.600498200 0.464783030 0.691427170
0.595595400 0.229746390 0.814685590
0.590180180 0.661598570 0.747322420
0.362404790 0.595235090 0.517415020
0.112290340 0.589404160 0.209065340
0.334684310 0.178186140 0.540617890
0.084333680 0.177303250 0.215923560
0.364102710 0.588949620 0.046853850
0.120185170 0.603539660 0.778848880
0.334530510 0.177523520 0.041095700
0.084663740 0.179543320 0.714000210
0.868678700 0.591550310 0.535610500
0.615357420 0.591015720 0.211489500
0.834418890 0.178383250 0.540951730
0.584722190 0.177766740 0.215841400
0.861016280 0.589744840 0.044513390
0.597390160 0.596376720 0.745597360
0.834604590 0.177521590 0.040929520
0.584550100 0.178918750 0.714417810
0.012065490 0.593895530 0.149540810
0.933510010 0.175150460 0.601156480
0.183253940 0.173752780 0.155817110
0.263687470 0.594056380 0.106190040
0.091280970 0.624183850 0.704996790
0.933514350 0.173899930 0.101035270
0.184134390 0.175763880 0.654264460
0.945939920 0.622462780 0.525013840
0.514270010 0.594939330 0.152590270
0.433702030 0.174700050 0.600763080
0.683635880 0.174172170 0.155742120
0.762153010 0.594558210 0.105151920
0.433461530 0.174018000 0.101211660
0.683796570 0.175403580 0.654411600
0.436244920 0.753412470 0.658203280
0.438199860 0.688730540 0.653226270
0.785712580 0.679459010 0.718429390
0.274893710 0.680730910 0.382473170
0.551437540 0.678898740 0.886781860
0.141612250 0.664081550 0.575708360
0.436214740 0.789836620 0.658435470
0.556475820 0.675685420 0.467055420
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)
0.84934055 0.30767015 0.06281388
0.84998481 0.38515828 0.44443392
0.09925545 0.30745415 0.19271089
0.09942996 0.38343614 0.31781566
0.85857079 0.54212950 0.43862126
0.10529829 0.53826688 0.30689778
0.84970331 0.45865444 0.06612533
0.84558017 0.22975417 0.44218181
0.10022625 0.45879996 0.19367068
0.09538591 0.22902212 0.31374354
0.35058475 0.66193508 0.51750501
0.84972614 0.30800931 0.56498467
0.84972391 0.38424377 0.93888964
0.09962129 0.30917968 0.69424987
0.10037433 0.38774258 0.81276149
0.85105507 0.53726134 0.95081332
0.10185770 0.54327340 0.82215370
0.85088495 0.46407931 0.56129231
0.84558461 0.22903145 0.94260550
0.10049579 0.46658608 0.69149617
0.09575462 0.23013402 0.81495626
0.34922265 0.30773024 0.06282522
0.34941975 0.38593244 0.44439963
0.59928032 0.30781899 0.19260422
0.59999211 0.38373518 0.31838664
0.35643519 0.54183000 0.43349850
0.60794504 0.53989457 0.30899866
0.35222677 0.45857812 0.06802893
0.34539944 0.22963746 0.44199643
0.60236926 0.45978436 0.19631218
0.59554930 0.22940550 0.31386798
0.34903962 0.30820592 0.56446096
0.35039999 0.38445698 0.93958696
0.59920249 0.30846239 0.69357499
0.59977253 0.38646496 0.81254936
0.35165464 0.53683722 0.95269946
0.59978709 0.54054464 0.82140702
0.35071961 0.46539201 0.56080618
0.34578391 0.22901863 0.94271983
0.60049820 0.46478303 0.69142717
0.59559540 0.22974639 0.81468559
0.59018018 0.66159857 0.74732242
0.36240479 0.59523509 0.51741502
0.11229034 0.58940416 0.20906534
0.33468431 0.17818614 0.54061789
0.08433368 0.17730325 0.21592356
0.36410271 0.58894962 0.04685385
0.12018517 0.60353966 0.77884888
0.33453051 0.17752352 0.04109570
0.08466374 0.17954332 0.71400021
0.86867870 0.59155031 0.53561050
0.61535742 0.59101572 0.21148950
0.83441889 0.17838325 0.54095173
0.58472219 0.17776674 0.21584140
0.86101628 0.58974484 0.04451339
0.59739016 0.59637672 0.74559736
0.83460459 0.17752159 0.04092952
0.58455010 0.17891875 0.71441781
0.01206549 0.59389553 0.14954081
0.93351001 0.17515046 0.60115648
0.18325394 0.17375278 0.15581711
0.26368747 0.59405638 0.10619004
0.09128097 0.62418385 0.70499679
0.93351435 0.17389993 0.10103527
0.18413439 0.17576388 0.65426446
0.94593992 0.62246278 0.52501384
0.51427001 0.59493933 0.15259027
0.43370203 0.17470005 0.60076308
0.68363588 0.17417217 0.15574212
0.76215301 0.59455821 0.10515192
0.43346153 0.17401800 0.10121166
0.68379657 0.17540358 0.65441160
0.43624492 0.75341247 0.65820328
0.43819986 0.68873054 0.65322627
0.78571258 0.67945901 0.71842939
0.27489371 0.68073091 0.38247317
0.55143754 0.67889874 0.88678186
0.14161225 0.66408155 0.57570836
0.43621474 0.78983662 0.65843547
0.55647582 0.67568542 0.46705542
position of ions in cartesian coordinates (Angst):
6.50858157 7.79211575 0.68073035
6.51351860 9.75459563 4.81644594
0.76060444 7.78664529 2.08845802
0.76194173 9.71098037 3.44425094
6.57931382 13.73008014 4.75345264
0.80691133 13.63225466 3.32593104
6.51136143 11.61597408 0.71661739
6.47976540 5.81880006 4.79203924
0.76804378 11.61965955 2.09885951
0.73095177 5.80026002 3.40012032
2.68656600 16.76430022 5.60833634
6.51153638 7.80070539 6.12288576
6.51151929 9.73143457 10.17499114
0.76340791 7.83034641 7.52376635
0.76917853 9.82004613 8.80810759
6.52172011 13.60678815 10.30421116
0.78054574 13.75905078 8.90989341
6.52041646 11.75336542 6.08287070
6.47979942 5.80049631 10.21526088
0.77010929 11.81685238 7.49392378
0.73377723 5.82842022 8.83189288
2.67612809 7.79363760 0.68085324
2.67763849 9.77420216 4.81607433
4.59234502 7.79588530 2.08730201
4.59779954 9.71855392 3.45043880
2.73139850 13.72249495 4.69793595
4.65874364 13.67347786 3.34869882
2.69914896 11.61404118 0.73724720
2.64683045 5.81584424 4.79003023
4.61601588 11.64459066 2.12748614
4.56375384 5.80996957 3.40146890
2.67472551 7.80568477 6.11721018
2.68515016 9.73683437 10.18254818
4.59174860 7.81218018 7.51645250
4.59611687 9.78768887 8.80580868
2.69476467 13.59604680 10.32465175
4.59622845 13.68994166 8.90180144
2.68759944 11.78661112 6.07760238
2.64977668 5.80017163 10.21649990
4.60167776 11.77118797 7.49317601
4.56410711 5.81860302 8.82895956
4.52260974 16.75577770 8.09892737
2.77714415 15.07504294 5.60736110
0.86049210 14.92736764 2.26569545
2.56471934 4.51277782 5.85881663
0.64625742 4.49041757 2.34001976
2.79015548 14.91585587 0.50776735
0.92099098 15.28536614 8.44058781
2.56354075 4.49599617 0.44536479
0.64878671 4.54715003 7.73780592
6.65677175 14.98172146 5.80455025
4.71554545 14.96818233 2.29196670
6.39423540 4.51776987 5.86243455
4.48078461 4.50215601 2.33912937
6.59805386 14.93599577 0.48240318
4.57786054 15.10395609 8.08023245
6.39565843 4.49594729 0.44356385
4.47946587 4.53133205 7.74233156
0.09245906 15.04111697 1.62061264
7.15358056 4.43589558 6.51488907
1.40429327 4.40049766 1.68863053
2.02066345 15.04519069 1.15080907
0.69949520 15.80820502 7.64023351
7.15361382 4.40422441 1.09494549
1.41104024 4.45143118 7.09043406
7.24883220 15.76461686 5.68971149
3.94090251 15.06755246 1.65366043
3.32350203 4.42448841 6.51062570
5.23877011 4.41111921 1.68781785
5.84045473 15.05790014 1.13955870
3.32165905 4.40721467 1.09685707
5.24000150 4.44230615 7.09202866
3.34298845 19.08107490 7.13312008
3.35796935 17.44292740 7.07918293
6.02099407 17.20811478 7.78580609
2.10653799 17.24032717 4.14496119
4.22572101 17.19392527 9.61028558
1.08518883 16.81866215 6.23910118
3.34275717 20.00356021 7.13563638
4.26432986 17.11254408 5.06160102
--------------------------------------------------------------------------------------------------------
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 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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 2346
Maximum index for augmentation-charges 4210 (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) : 0.2096971E+04 (-0.1161397E+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 = 23834.35752282
-Hartree energ DENC = -38005.48575982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27316276
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00459573
eigenvalues EBANDS = -542.26611021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.97076417 eV
energy without entropy = 2096.96616844 energy(sigma->0) = 2096.96923226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2240518E+04 (-0.2150280E+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 = 23834.35752282
-Hartree energ DENC = -38005.48575982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27316276
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02391502
eigenvalues EBANDS = -2782.80316353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.54696986 eV
energy without entropy = -143.57088488 energy(sigma->0) = -143.55494153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3227242E+03 (-0.3193271E+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 = 23834.35752282
-Hartree energ DENC = -38005.48575982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27316276
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02054430
eigenvalues EBANDS = -3105.48292539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.27119104 eV
energy without entropy = -466.25064674 energy(sigma->0) = -466.26434294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1270393E+02 (-0.1265444E+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 = 23834.35752282
-Hartree energ DENC = -38005.48575982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27316276
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02362856
eigenvalues EBANDS = -3118.18377246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.97512238 eV
energy without entropy = -478.95149382 energy(sigma->0) = -478.96724619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4409303E+00 (-0.4407409E+00)
number of electron 326.0000051 magnetization
augmentation part 12.2385536 magnetization
Broyden mixing:
rms(total) = 0.42802E+01 rms(broyden)= 0.42768E+01
rms(prec ) = 0.44675E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38005.48575982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27316276
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02370514
eigenvalues EBANDS = -3118.62462619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.41605268 eV
energy without entropy = -479.39234754 energy(sigma->0) = -479.40815097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3184138E+02 (-0.1445843E+02)
number of electron 326.0000056 magnetization
augmentation part 9.4591643 magnetization
Broyden mixing:
rms(total) = 0.27044E+01 rms(broyden)= 0.27025E+01
rms(prec ) = 0.27620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9093
0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38413.37524678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.65961565
PAW double counting = 19905.85184986 -19236.94911654
entropy T*S EENTRO = 0.02151239
eigenvalues EBANDS = -2699.02268929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.57467768 eV
energy without entropy = -447.59619007 energy(sigma->0) = -447.58184847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5243325E+00 (-0.4830356E+01)
number of electron 326.0000042 magnetization
augmentation part 9.1389674 magnetization
Broyden mixing:
rms(total) = 0.13589E+01 rms(broyden)= 0.13571E+01
rms(prec ) = 0.14278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
1.1981 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38466.43807373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71991747
PAW double counting = 26882.05351173 -26213.18785195
entropy T*S EENTRO = -0.01366388
eigenvalues EBANDS = -2650.47224685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.09901017 eV
energy without entropy = -448.08534629 energy(sigma->0) = -448.09445555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.1136771E+01 (-0.8276761E+00)
number of electron 326.0000056 magnetization
augmentation part 9.0302869 magnetization
Broyden mixing:
rms(total) = 0.99904E+00 rms(broyden)= 0.99653E+00
rms(prec ) = 0.10780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
1.2815 1.2815 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38474.13341619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.32322323
PAW double counting = 30843.56483584 -30174.34106542
entropy T*S EENTRO = 0.00504165
eigenvalues EBANDS = -2644.62025559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.96223946 eV
energy without entropy = -446.96728111 energy(sigma->0) = -446.96392001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7482045E+00 (-0.1136302E+01)
number of electron 326.0000046 magnetization
augmentation part 9.4405448 magnetization
Broyden mixing:
rms(total) = 0.55186E+00 rms(broyden)= 0.54746E+00
rms(prec ) = 0.63854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
2.2173 0.9636 0.9636 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38490.14358979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.58622516
PAW double counting = 32872.55475989 -32203.13630805
entropy T*S EENTRO = -0.01165087
eigenvalues EBANDS = -2629.30286834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21403497 eV
energy without entropy = -446.20238410 energy(sigma->0) = -446.21015134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1180396E+00 (-0.8458311E-01)
number of electron 326.0000058 magnetization
augmentation part 9.1028102 magnetization
Broyden mixing:
rms(total) = 0.63098E+00 rms(broyden)= 0.62664E+00
rms(prec ) = 0.71370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0730
2.2723 1.0409 1.0409 0.6697 0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38521.04299729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65789889
PAW double counting = 34979.39176152 -34310.21503619
entropy T*S EENTRO = 0.01626246
eigenvalues EBANDS = -2601.14328180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09599538 eV
energy without entropy = -446.11225785 energy(sigma->0) = -446.10141620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4442486E+00 (-0.3043976E+00)
number of electron 326.0000049 magnetization
augmentation part 9.2695957 magnetization
Broyden mixing:
rms(total) = 0.17828E+00 rms(broyden)= 0.17232E+00
rms(prec ) = 0.20074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
2.3095 1.2814 0.9334 0.9334 0.5983 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38526.43040108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93229217
PAW double counting = 35012.69416197 -34343.42219085
entropy T*S EENTRO = -0.07592979
eigenvalues EBANDS = -2595.58907619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65174675 eV
energy without entropy = -445.57581695 energy(sigma->0) = -445.62643681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3068834E-01 (-0.4483175E-01)
number of electron 326.0000052 magnetization
augmentation part 9.1824671 magnetization
Broyden mixing:
rms(total) = 0.19467E+00 rms(broyden)= 0.19372E+00
rms(prec ) = 0.21862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
2.2367 1.5196 0.9983 0.8500 0.8500 0.5805 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.13860331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07328952
PAW double counting = 34967.97288012 -34298.64350684
entropy T*S EENTRO = -0.05381763
eigenvalues EBANDS = -2597.13207397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68243509 eV
energy without entropy = -445.62861746 energy(sigma->0) = -445.66449588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.7957114E-02 (-0.5355388E-01)
number of electron 326.0000048 magnetization
augmentation part 9.2994522 magnetization
Broyden mixing:
rms(total) = 0.22357E+00 rms(broyden)= 0.22182E+00
rms(prec ) = 0.25659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
2.1236 2.1236 0.9455 0.9455 0.8386 0.8386 0.5066 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.48621666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03101164
PAW double counting = 34830.03375021 -34160.64293547
entropy T*S EENTRO = -0.07043705
eigenvalues EBANDS = -2596.79496191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69039220 eV
energy without entropy = -445.61995516 energy(sigma->0) = -445.66691319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.1477731E-01 (-0.4230409E-01)
number of electron 326.0000052 magnetization
augmentation part 9.1989522 magnetization
Broyden mixing:
rms(total) = 0.13564E+00 rms(broyden)= 0.13363E+00
rms(prec ) = 0.15264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
2.7452 2.5862 0.9460 0.9550 0.9550 0.7740 0.7740 0.4517 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.72293887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14611074
PAW double counting = 34778.64876648 -34109.25678583
entropy T*S EENTRO = -0.06057956
eigenvalues EBANDS = -2596.66958488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67561489 eV
energy without entropy = -445.61503533 energy(sigma->0) = -445.65542171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4623141E-02 (-0.4804127E-02)
number of electron 326.0000051 magnetization
augmentation part 9.2523431 magnetization
Broyden mixing:
rms(total) = 0.30801E-01 rms(broyden)= 0.29618E-01
rms(prec ) = 0.36090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
2.6983 2.4605 1.1092 0.9067 0.9067 0.7474 0.7474 0.7630 0.4535 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.46565178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15536717
PAW double counting = 34638.04430527 -33968.58717366
entropy T*S EENTRO = -0.07770261
eigenvalues EBANDS = -2596.97953318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67099175 eV
energy without entropy = -445.59328914 energy(sigma->0) = -445.64509088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1307265E-02 (-0.4828320E-03)
number of electron 326.0000051 magnetization
augmentation part 9.2447468 magnetization
Broyden mixing:
rms(total) = 0.15254E-01 rms(broyden)= 0.15151E-01
rms(prec ) = 0.18194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
2.8080 2.3595 1.4600 0.9603 0.9603 0.7435 0.7435 0.8129 0.5669 0.4408
0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.99641068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19938267
PAW double counting = 34659.90281584 -33990.45581371
entropy T*S EENTRO = -0.07514485
eigenvalues EBANDS = -2596.48652533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67229902 eV
energy without entropy = -445.59715417 energy(sigma->0) = -445.64725073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1690084E-02 (-0.1446672E-03)
number of electron 326.0000051 magnetization
augmentation part 9.2467757 magnetization
Broyden mixing:
rms(total) = 0.12891E-01 rms(broyden)= 0.12803E-01
rms(prec ) = 0.16183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
2.9660 2.2629 1.7950 0.9326 0.9326 1.0449 0.7498 0.7498 0.7327 0.7327
0.4481 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38526.58685665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24013306
PAW double counting = 34669.41568947 -33999.98073588
entropy T*S EENTRO = -0.07676386
eigenvalues EBANDS = -2595.92485228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67398910 eV
energy without entropy = -445.59722525 energy(sigma->0) = -445.64840115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2261368E-02 (-0.5253358E-04)
number of electron 326.0000051 magnetization
augmentation part 9.2397050 magnetization
Broyden mixing:
rms(total) = 0.11880E-01 rms(broyden)= 0.11757E-01
rms(prec ) = 0.14040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.9459 2.4532 2.4532 0.9547 0.9547 1.1148 1.1148 0.7443 0.7443 0.6897
0.6897 0.4458 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38526.51649935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25253374
PAW double counting = 34669.86450102 -34000.43155503
entropy T*S EENTRO = -0.07523571
eigenvalues EBANDS = -2596.00939216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67625047 eV
energy without entropy = -445.60101476 energy(sigma->0) = -445.65117190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2324320E-02 (-0.6229135E-04)
number of electron 326.0000051 magnetization
augmentation part 9.2473854 magnetization
Broyden mixing:
rms(total) = 0.13680E-01 rms(broyden)= 0.13576E-01
rms(prec ) = 0.16096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
3.5878 2.4955 2.4955 1.1222 1.1222 0.9718 0.9718 1.0139 0.7598 0.7598
0.7455 0.6594 0.3093 0.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38526.28274832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24506652
PAW double counting = 34664.50158455 -33995.06904763
entropy T*S EENTRO = -0.07679455
eigenvalues EBANDS = -2596.23603239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67857479 eV
energy without entropy = -445.60178024 energy(sigma->0) = -445.65297661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1803063E-02 (-0.4823324E-04)
number of electron 326.0000051 magnetization
augmentation part 9.2391072 magnetization
Broyden mixing:
rms(total) = 0.14616E-01 rms(broyden)= 0.14477E-01
rms(prec ) = 0.16726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
4.1684 2.4114 2.4114 2.1843 1.1148 1.1148 0.9614 0.9614 0.7489 0.7489
0.3093 0.4455 0.7596 0.6628 0.6628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38526.22906503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25643606
PAW double counting = 34666.90964775 -33997.48076014
entropy T*S EENTRO = -0.07496557
eigenvalues EBANDS = -2596.30106796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68037785 eV
energy without entropy = -445.60541228 energy(sigma->0) = -445.65538933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.9098588E-03 (-0.3148209E-04)
number of electron 326.0000051 magnetization
augmentation part 9.2436056 magnetization
Broyden mixing:
rms(total) = 0.21626E-02 rms(broyden)= 0.20525E-02
rms(prec ) = 0.23470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
4.2588 2.7832 2.3520 2.3520 0.9699 0.9699 1.0096 1.0096 0.3093 0.7536
0.7536 0.8461 0.8461 0.4456 0.6454 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.91958115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24372999
PAW double counting = 34661.74538079 -33992.31239921
entropy T*S EENTRO = -0.07581408
eigenvalues EBANDS = -2596.60200108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68128771 eV
energy without entropy = -445.60547364 energy(sigma->0) = -445.65601635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2719156E-03 (-0.7208485E-05)
number of electron 326.0000051 magnetization
augmentation part 9.2451673 magnetization
Broyden mixing:
rms(total) = 0.20796E-02 rms(broyden)= 0.20513E-02
rms(prec ) = 0.23265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
5.6136 2.8794 2.4237 2.0279 1.3987 1.2054 1.2054 0.9666 0.9666 0.3093
0.7348 0.7348 0.8244 0.4456 0.6820 0.6820 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.84189758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24071912
PAW double counting = 34662.44785951 -33993.01390189
entropy T*S EENTRO = -0.07598499
eigenvalues EBANDS = -2596.67775083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68155963 eV
energy without entropy = -445.60557464 energy(sigma->0) = -445.65623130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2432516E-03 (-0.4598695E-05)
number of electron 326.0000051 magnetization
augmentation part 9.2446035 magnetization
Broyden mixing:
rms(total) = 0.91009E-03 rms(broyden)= 0.90845E-03
rms(prec ) = 0.10069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
6.6159 2.9478 2.4632 2.0805 1.4601 0.9789 0.9789 0.9379 0.9379 1.0300
0.3093 0.7362 0.7362 0.4456 0.8249 0.8249 0.6476 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.82255844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24284475
PAW double counting = 34665.17784112 -33995.74407003
entropy T*S EENTRO = -0.07591736
eigenvalues EBANDS = -2596.69933995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68180288 eV
energy without entropy = -445.60588552 energy(sigma->0) = -445.65649709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7350387E-04 (-0.8127323E-06)
number of electron 326.0000051 magnetization
augmentation part 9.2446374 magnetization
Broyden mixing:
rms(total) = 0.95753E-03 rms(broyden)= 0.95695E-03
rms(prec ) = 0.10812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
6.9038 2.9924 2.3955 2.2639 1.5094 1.0718 1.0718 0.9646 0.9646 1.0360
1.0360 0.3093 0.7406 0.7406 0.4456 0.7381 0.6951 0.6951 0.6091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.81467743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24324798
PAW double counting = 34666.03515139 -33996.60168917
entropy T*S EENTRO = -0.07595004
eigenvalues EBANDS = -2596.70735613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68187638 eV
energy without entropy = -445.60592634 energy(sigma->0) = -445.65655970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.6157450E-04 (-0.9890378E-06)
number of electron 326.0000051 magnetization
augmentation part 9.2443263 magnetization
Broyden mixing:
rms(total) = 0.42819E-03 rms(broyden)= 0.42531E-03
rms(prec ) = 0.48148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
7.3156 2.9467 2.4141 2.1908 2.1908 1.2498 1.2498 0.9565 0.9565 0.9622
0.9622 0.3093 0.9622 0.7392 0.7392 0.4456 0.7838 0.6995 0.6995 0.6160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.79441918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24325000
PAW double counting = 34666.34129986 -33996.90811095
entropy T*S EENTRO = -0.07591169
eigenvalues EBANDS = -2596.72744303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68193796 eV
energy without entropy = -445.60602627 energy(sigma->0) = -445.65663406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6307013E-04 (-0.2873508E-06)
number of electron 326.0000051 magnetization
augmentation part 9.2443691 magnetization
Broyden mixing:
rms(total) = 0.48721E-03 rms(broyden)= 0.48680E-03
rms(prec ) = 0.55933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
7.5188 3.3397 2.7428 2.5766 1.6994 1.6994 0.9795 0.9795 0.9652 0.9652
1.0680 1.0680 0.3093 0.7394 0.7394 0.4456 0.8398 0.8398 0.6932 0.6932
0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.76977868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24324446
PAW double counting = 34666.77200748 -33997.33888820
entropy T*S EENTRO = -0.07593114
eigenvalues EBANDS = -2596.75205198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68200103 eV
energy without entropy = -445.60606989 energy(sigma->0) = -445.65669065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3279198E-04 (-0.2695419E-06)
number of electron 326.0000051 magnetization
augmentation part 9.2442023 magnetization
Broyden mixing:
rms(total) = 0.22956E-03 rms(broyden)= 0.22522E-03
rms(prec ) = 0.25210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
7.5544 3.1768 3.0220 2.5791 1.7242 1.7242 0.9673 0.9673 0.9857 0.9857
1.0136 1.0136 0.3093 0.7385 0.7385 0.8731 0.8731 0.4456 0.7723 0.6855
0.6855 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.74452577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24292957
PAW double counting = 34666.92393783 -33997.49071627
entropy T*S EENTRO = -0.07589296
eigenvalues EBANDS = -2596.77716324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68203382 eV
energy without entropy = -445.60614085 energy(sigma->0) = -445.65673616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6390648E-05 (-0.7380148E-07)
number of electron 326.0000051 magnetization
augmentation part 9.2442023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.35752282
-Hartree energ DENC = -38525.73755343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24294441
PAW double counting = 34666.70126420 -33997.26806696
entropy T*S EENTRO = -0.07588779
eigenvalues EBANDS = -2596.78413767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68204021 eV
energy without entropy = -445.60615242 energy(sigma->0) = -445.65674428
--------------------------------------------------------------------------------------------------------
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 -89.8932 2 -89.8991 3 -89.8857 4 -89.8705 5 -90.0292
6 -90.0351 7 -89.7524 8 -90.2338 9 -89.7553 10 -90.2266
11 -89.9011 12 -89.8535 13 -89.8920 14 -89.8778 15 -89.9722
16 -90.1112 17 -90.1094 18 -89.8731 19 -90.2223 20 -89.9326
21 -90.2372 22 -89.8867 23 -89.9197 24 -89.8903 25 -89.8708
26 -89.9868 27 -90.0483 28 -89.7403 29 -90.2415 30 -89.7635
31 -90.2274 32 -89.8636 33 -89.8914 34 -89.8652 35 -89.9417
36 -90.0802 37 -90.2052 38 -89.8939 39 -90.2205 40 -89.9228
41 -90.2323 42 -90.1086 43 -76.0744 44 -76.7650 45 -77.0140
46 -77.0100 47 -76.7399 48 -76.4621 49 -77.0108 50 -77.0184
51 -76.4445 52 -76.7818 53 -77.0020 54 -77.0089 55 -76.7961
56 -76.5141 57 -77.0129 58 -77.0072 59 -39.9710 60 -40.3230
61 -40.3521 62 -39.9051 63 -39.9662 64 -40.3517 65 -40.3292
66 -40.0424 67 -39.9666 68 -40.3353 69 -40.3505 70 -39.9606
71 -40.3514 72 -40.3221 73 -38.4745 74 -68.1669 75 -80.3344
76 -79.3028 77 -80.2885 78 -79.8616 79 -78.0485 80 -79.3732
E-fermi : -0.9204 XC(G=0): -5.5293 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.0581 -0.00000
201 3.1355 -0.00000
202 3.1482 -0.00000
203 3.1559 -0.00000
204 3.1834 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2292 2.00000
3 -24.0921 2.00000
4 -23.4696 2.00000
5 -22.9266 2.00000
6 -22.6206 2.00000
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10 -21.5607 2.00000
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14 -20.9016 2.00000
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19 -20.6255 2.00000
20 -20.5879 2.00000
21 -20.5136 2.00000
22 -20.0336 2.00000
23 -14.9351 2.00000
24 -11.8679 2.00000
25 -11.8578 2.00000
26 -11.2309 2.00000
27 -11.2213 2.00000
28 -10.9856 2.00000
29 -10.9801 2.00000
30 -10.8610 2.00000
31 -10.8480 2.00000
32 -10.7161 2.00000
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35 -10.5316 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 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
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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 29974.07426-35745.77355 29605.99090 104.08359 30.87259 66.59472
Hartree 34377.59173-29384.86640 33533.02025 36.96340 45.57512 55.66533
E(xc) -1328.48723 -1330.00303 -1327.75666 0.31000 -0.14657 -0.06720
Local -68610.21182 60867.34489-67361.73275 -138.66309 -84.96049 -127.13150
n-local 890.74025 905.71940 907.32054 -0.74447 0.12717 3.01960
augment -22.38307 -20.55979 -23.87932 -0.42465 0.40640 0.73187
Kinetic 4568.09529 4547.36567 4504.65994 -2.60496 7.53471 -0.21688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0239366 -16.2161576 -17.8204472 -1.0801859 -0.5910670 -1.4040557
in kB -4.5887770 -12.3527747 -13.5748538 -0.8228394 -0.4502495 -1.0695495
external PRESSURE = -10.1721352 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.305E+02 0.466E+02 -.111E+03 -.352E+02 -.529E+01 0.856E+00 0.467E+01 -.144E-04 -.409E-04 0.153E-04
0.443E+01 -.449E+02 -.726E+01 -.450E+01 0.335E+02 0.726E+01 0.141E-01 0.894E+01 0.129E-01 0.382E-04 -.131E-02 -.101E-03
0.484E+02 -.575E+03 -.867E+02 -.551E+02 0.588E+03 0.873E+02 0.664E+01 -.138E+02 -.685E+00 0.357E-03 0.105E-02 -.132E-03
-.217E+03 -.808E+03 -.538E+02 0.261E+03 0.823E+03 0.443E+02 -.439E+02 -.148E+02 0.945E+01 -.295E-02 0.249E-02 -.245E-02
0.119E+03 -.830E+03 0.344E+03 -.133E+03 0.843E+03 -.382E+03 0.142E+02 -.137E+02 0.382E+02 0.201E-02 0.177E-02 0.365E-02
0.364E+02 -.801E+03 -.323E+03 -.456E+02 0.815E+03 0.367E+03 0.918E+01 -.145E+02 -.440E+02 -.178E-02 0.233E-02 -.474E-02
0.203E+03 -.738E+03 -.261E+02 -.230E+03 0.746E+03 0.357E+02 0.271E+02 -.839E+01 -.952E+01 0.340E-02 0.367E-02 0.203E-02
0.141E+02 -.839E+03 -.269E+02 -.142E+02 0.894E+03 0.270E+02 0.874E-01 -.513E+02 -.777E-01 0.866E-04 -.470E-02 -.323E-03
-.247E+03 -.761E+03 0.239E+03 0.279E+03 0.770E+03 -.252E+03 -.319E+02 -.947E+01 0.122E+02 -.173E-02 0.321E-02 0.665E-02
-----------------------------------------------------------------------------------------------
-.630E+02 0.696E+02 0.354E+02 0.114E-12 -.796E-12 -.256E-12 0.630E+02 -.696E+02 -.354E+02 -.507E-03 0.390E-01 0.450E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50858 7.79212 0.68073 0.005822 0.001090 -0.007443
6.51352 9.75460 4.81645 -0.011398 0.006729 0.005660
0.76060 7.78665 2.08846 0.011948 -0.004683 0.008271
0.76194 9.71098 3.44425 0.016234 0.013648 0.021363
6.57931 13.73008 4.75345 0.040097 -0.173222 -0.101637
0.80691 13.63225 3.32593 -0.062095 -0.019137 -0.064313
6.51136 11.61597 0.71662 0.016262 0.011147 -0.006529
6.47977 5.81880 4.79204 0.001392 0.005444 0.008708
0.76804 11.61966 2.09886 -0.004032 0.010792 0.024561
0.73095 5.80026 3.40012 0.005229 -0.002138 -0.001624
2.68657 16.76430 5.60834 0.126131 0.173171 -0.407880
6.51154 7.80071 6.12289 0.001655 -0.004588 -0.004573
6.51152 9.73143 10.17499 0.018436 0.006732 -0.008608
0.76341 7.83035 7.52377 0.010410 0.012546 0.009340
0.76918 9.82005 8.80811 0.001326 0.008696 -0.030071
6.52172 13.60679 10.30421 0.026146 0.023659 0.045188
0.78055 13.75905 8.90989 -0.026643 -0.564174 0.186123
6.52042 11.75337 6.08287 -0.000786 0.031953 -0.025457
6.47980 5.80050 10.21526 0.005302 0.000198 0.005952
0.77011 11.81685 7.49392 0.012243 0.049129 0.020222
0.73378 5.82842 8.83189 0.005978 0.016013 -0.016493
2.67613 7.79364 0.68085 -0.000393 -0.014361 -0.011087
2.67764 9.77420 4.81607 0.013117 -0.011254 0.009051
4.59235 7.79589 2.08730 -0.006041 0.006321 0.017334
4.59780 9.71855 3.45044 -0.011137 0.020131 0.012879
2.73140 13.72249 4.69794 -0.001357 0.380225 0.274973
4.65874 13.67348 3.34870 0.103329 -0.047977 -0.010460
2.69915 11.61404 0.73725 0.006011 -0.006111 -0.012513
2.64683 5.81584 4.79003 -0.000158 0.028019 0.009201
4.61602 11.64459 2.12749 0.034939 0.004693 -0.015755
4.56375 5.80997 3.40147 -0.000152 -0.005291 -0.000799
2.67473 7.80568 6.11721 0.001168 0.018662 -0.019000
2.68515 9.73683 10.18255 -0.012274 -0.019851 0.001538
4.59175 7.81218 7.51645 -0.007004 0.001912 0.000872
4.59612 9.78769 8.80581 0.000454 0.024597 -0.026032
2.69476 13.59605 10.32465 -0.003794 -0.029664 0.046424
4.59623 13.68994 8.90180 -0.010190 0.193392 -0.104571
2.68760 11.78661 6.07760 -0.012697 -0.109493 0.036284
2.64978 5.80017 10.21650 0.000442 0.005694 0.008677
4.60168 11.77119 7.49318 -0.001487 -0.011843 0.004611
4.56411 5.81860 8.82896 -0.000274 0.002059 -0.009907
4.52261 16.75578 8.09893 -0.052372 0.106518 0.135710
2.77714 15.07504 5.60736 -0.136944 -0.245129 -0.101002
0.86049 14.92737 2.26570 0.017679 0.024324 -0.011178
2.56472 4.51278 5.85882 -0.015662 0.020709 -0.016154
0.64626 4.49042 2.34002 -0.014231 0.001626 0.016205
2.79016 14.91586 0.50777 0.025654 0.002253 -0.005639
0.92099 15.28537 8.44059 0.069418 0.387269 -0.098109
2.56354 4.49600 0.44536 -0.015392 -0.004097 -0.013638
0.64879 4.54715 7.73781 -0.015200 0.004652 0.018672
6.65677 14.98172 5.80455 0.154060 0.224732 0.131728
4.71555 14.96818 2.29197 0.061183 0.017074 -0.018861
6.39424 4.51777 5.86243 -0.015932 -0.003912 -0.017125
4.48078 4.50216 2.33913 -0.015141 -0.005864 0.013234
6.59805 14.93600 0.48240 0.044803 -0.016298 -0.056144
4.57786 15.10396 8.08023 -0.090965 -0.194585 0.089081
6.39566 4.49595 0.44356 -0.015706 -0.005034 -0.014090
4.47947 4.53133 7.74233 -0.014088 -0.003672 0.016995
0.09246 15.04112 1.62061 -0.019032 -0.013563 -0.002852
7.15358 4.43590 6.51489 0.016550 -0.003549 0.011340
1.40429 4.40050 1.68863 0.016461 -0.002444 -0.011768
2.02066 15.04519 1.15081 -0.036480 0.017393 0.032815
0.69950 15.80821 7.64023 0.103314 0.140423 -0.203818
7.15361 4.40422 1.09495 0.016436 -0.003566 0.010899
1.41104 4.45143 7.09043 0.016222 0.001738 -0.010862
7.24883 15.76462 5.68971 -0.127507 -0.046560 -0.028803
3.94090 15.06755 1.65366 -0.042026 0.034931 -0.042007
3.32350 4.42449 6.51063 0.018136 0.004952 0.010667
5.23877 4.41112 1.68782 0.016008 -0.004890 -0.013566
5.84045 15.05790 1.13956 -0.062370 0.018734 0.051766
3.32166 4.40721 1.09686 0.017266 -0.003733 0.012360
5.24000 4.44231 7.09203 0.019513 -0.004340 -0.012618
3.34299 19.08107 7.13312 -0.061802 -2.421541 0.009992
3.35797 17.44293 7.07918 -0.111687 -0.327845 -0.098481
6.02099 17.20811 7.78581 -0.019299 0.099243 -0.052234
2.10654 17.24033 4.14496 -0.009608 -0.090786 0.492071
4.22572 17.19393 9.61029 0.008210 -0.082467 -0.031287
1.08519 16.81866 6.23910 -0.115279 -0.181571 0.046388
3.34276 20.00356 7.13564 0.005887 2.816254 0.029139
4.26433 17.11254 5.06160 0.087762 -0.290246 -0.141306
-----------------------------------------------------------------------------------
total drift: 0.039298 -0.012309 0.090066
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6820402092 eV
energy without entropy= -445.6061524194 energy(sigma->0) = -445.65674428
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.706 0.921 0.172 1.798
6 0.713 0.920 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.937 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.591 0.883 0.456 1.930
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.059 1.700
16 0.717 0.912 0.153 1.781
17 0.708 0.918 0.188 1.814
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.909 0.054 1.689
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.707
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.922 0.179 1.805
27 0.714 0.916 0.154 1.784
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.720
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.932 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.908 0.172 1.786
38 0.727 0.916 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.951 0.481 2.062
43 1.239 2.957 0.005 4.201
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.195
48 1.240 2.967 0.009 4.216
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.945 0.009 4.199
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.194
56 1.237 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.136 0.006 0.000 0.142
63 0.141 0.006 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.147
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.149 0.009 0.001 0.158
74 1.018 2.048 0.006 3.073
75 1.474 3.750 0.006 5.229
76 1.473 3.744 0.005 5.222
77 1.474 3.748 0.006 5.228
78 1.471 3.745 0.003 5.219
79 1.470 3.772 0.008 5.251
80 1.480 3.712 0.004 5.196
--------------------------------------------------
tot 61.82 110.38 5.04 177.24
total amount of memory used by VASP MPI-rank0 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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): 761.200
User time (sec): 759.016
System time (sec): 2.184
Elapsed time (sec): 761.492
Maximum memory used (kb): 1587064.
Average memory used (kb): N/A
Minor page faults: 176407
Major page faults: 0
Voluntary context switches: 9043