iterations/neb0_image06_iter67_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 23:11:04
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 2.38 19 2.39
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.656 0.522- 76 1.59 43 1.59 78 1.60 74 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.35 33 2.35 14 2.36 20 2.38
16 0.852 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.107 0.542 0.828- 48 1.67 36 2.34 16 2.35 20 2.40
18 0.851 0.463 0.564- 20 2.37 40 2.37 2 2.37 5 2.37
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.693- 38 2.37 18 2.37 15 2.38 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 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.35 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.38 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.35 27 2.35 38 2.39
27 0.608 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.604 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.355 0.536 0.954- 47 1.69 17 2.34 28 2.34 37 2.35
37 0.600 0.539 0.824- 56 1.68 36 2.35 16 2.35 40 2.39
38 0.349 0.463 0.565- 40 2.37 20 2.37 23 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.77
43 0.348 0.594 0.515- 11 1.59 26 1.68
44 0.110 0.590 0.212- 59 1.01 6 1.69
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 0.366 0.589 0.048- 62 1.01 36 1.69
48 0.141 0.600 0.762- 63 0.97 17 1.67
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.591 0.534- 66 0.98 5 1.68
52 0.614 0.591 0.214- 67 1.01 27 1.69
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.592 0.596 0.743- 42 1.60 37 1.68
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.043 0.619 0.725- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.931 0.622 0.514- 51 0.98
67 0.513 0.594 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 0.761 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 0.429 0.756 0.657- 79 0.97
74 0.481 0.686 0.613- 80 1.45 11 1.76 42 1.77
75 0.794 0.679 0.717- 42 1.59
76 0.322 0.682 0.389- 11 1.59
77 0.527 0.684 0.862- 42 1.59
78 0.128 0.669 0.575- 11 1.60
79 0.426 0.794 0.669- 73 0.97
80 0.613 0.696 0.521- 74 1.45
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)
0.849324440 0.307828300 0.063415230
0.849696400 0.385132440 0.444407820
0.099355180 0.307615130 0.192675730
0.099177150 0.383632820 0.318709940
0.856533160 0.539707810 0.436983800
0.102147380 0.537054950 0.307218970
0.851180920 0.459256600 0.063891690
0.845451310 0.229835700 0.442042850
0.099158700 0.458477640 0.191874840
0.095323660 0.229189240 0.314167400
0.319168630 0.655883850 0.522091340
0.849686610 0.308007930 0.565402080
0.850297600 0.384239670 0.938011020
0.099745750 0.309244180 0.693708590
0.100062420 0.387516560 0.812378940
0.852201340 0.538403210 0.947590900
0.107444350 0.541570710 0.828409010
0.851031350 0.463388020 0.564050410
0.845532730 0.229147530 0.942434680
0.099720530 0.466311740 0.693411680
0.095744340 0.230310410 0.814986520
0.349231610 0.307619970 0.063406130
0.349423730 0.385476060 0.443796880
0.599167440 0.307988280 0.192856770
0.600167640 0.384131760 0.318858320
0.353948750 0.538061740 0.430268670
0.608495400 0.538148780 0.308967670
0.352195640 0.457847650 0.069261560
0.345264130 0.229945950 0.441871220
0.604053080 0.459079910 0.192538360
0.595369870 0.229420110 0.314231720
0.348916630 0.308248300 0.564658330
0.349436890 0.384110120 0.938908840
0.598891840 0.308421130 0.692924270
0.599479740 0.386176790 0.813149880
0.354722750 0.536027450 0.953697880
0.599980250 0.539281230 0.824325850
0.348957820 0.463391950 0.564638150
0.345568340 0.229060210 0.942579310
0.600090250 0.464199890 0.691486720
0.595391030 0.229804910 0.814892440
0.599885280 0.658728170 0.738517950
0.347541520 0.593766850 0.514691700
0.110171620 0.590075890 0.212352540
0.334758660 0.178427920 0.540707080
0.084460990 0.177342780 0.216207460
0.365584610 0.589146130 0.047856490
0.141144200 0.600320960 0.762491790
0.334569450 0.177378980 0.040922980
0.084800440 0.179394540 0.714462700
0.858281020 0.591408600 0.533598050
0.613630210 0.591071240 0.213997030
0.834578300 0.178318990 0.540908100
0.584771630 0.177636160 0.216066990
0.859924740 0.590706640 0.044358270
0.591800600 0.595747510 0.742849140
0.834667360 0.177418410 0.040701470
0.584770020 0.178748140 0.714750670
0.011535050 0.593292830 0.150946520
0.933586340 0.175304990 0.601334170
0.183242330 0.173942150 0.155843600
0.263961810 0.593921610 0.105836290
0.043336620 0.618697940 0.725159360
0.933464000 0.174040840 0.101073840
0.184082840 0.175882020 0.654384950
0.931433740 0.621968250 0.514258470
0.513441060 0.593800850 0.153180760
0.433839130 0.175065530 0.600924360
0.683574490 0.174277010 0.155691100
0.760899970 0.594245020 0.105421690
0.433397850 0.174107360 0.101300410
0.683913650 0.175487080 0.654466640
0.428849090 0.756036790 0.657276120
0.481141720 0.686113930 0.613471560
0.794323850 0.678840630 0.717379390
0.321600710 0.682273470 0.389377890
0.527170200 0.684216250 0.862103830
0.128242600 0.668898670 0.574582430
0.425865780 0.793800730 0.668989060
0.613062400 0.696385790 0.520626050
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)
0.84932444 0.30782830 0.06341523
0.84969640 0.38513244 0.44440782
0.09935518 0.30761513 0.19267573
0.09917715 0.38363282 0.31870994
0.85653316 0.53970781 0.43698380
0.10214738 0.53705495 0.30721897
0.85118092 0.45925660 0.06389169
0.84545131 0.22983570 0.44204285
0.09915870 0.45847764 0.19187484
0.09532366 0.22918924 0.31416740
0.31916863 0.65588385 0.52209134
0.84968661 0.30800793 0.56540208
0.85029760 0.38423967 0.93801102
0.09974575 0.30924418 0.69370859
0.10006242 0.38751656 0.81237894
0.85220134 0.53840321 0.94759090
0.10744435 0.54157071 0.82840901
0.85103135 0.46338802 0.56405041
0.84553273 0.22914753 0.94243468
0.09972053 0.46631174 0.69341168
0.09574434 0.23031041 0.81498652
0.34923161 0.30761997 0.06340613
0.34942373 0.38547606 0.44379688
0.59916744 0.30798828 0.19285677
0.60016764 0.38413176 0.31885832
0.35394875 0.53806174 0.43026867
0.60849540 0.53814878 0.30896767
0.35219564 0.45784765 0.06926156
0.34526413 0.22994595 0.44187122
0.60405308 0.45907991 0.19253836
0.59536987 0.22942011 0.31423172
0.34891663 0.30824830 0.56465833
0.34943689 0.38411012 0.93890884
0.59889184 0.30842113 0.69292427
0.59947974 0.38617679 0.81314988
0.35472275 0.53602745 0.95369788
0.59998025 0.53928123 0.82432585
0.34895782 0.46339195 0.56463815
0.34556834 0.22906021 0.94257931
0.60009025 0.46419989 0.69148672
0.59539103 0.22980491 0.81489244
0.59988528 0.65872817 0.73851795
0.34754152 0.59376685 0.51469170
0.11017162 0.59007589 0.21235254
0.33475866 0.17842792 0.54070708
0.08446099 0.17734278 0.21620746
0.36558461 0.58914613 0.04785649
0.14114420 0.60032096 0.76249179
0.33456945 0.17737898 0.04092298
0.08480044 0.17939454 0.71446270
0.85828102 0.59140860 0.53359805
0.61363021 0.59107124 0.21399703
0.83457830 0.17831899 0.54090810
0.58477163 0.17763616 0.21606699
0.85992474 0.59070664 0.04435827
0.59180060 0.59574751 0.74284914
0.83466736 0.17741841 0.04070147
0.58477002 0.17874814 0.71475067
0.01153505 0.59329283 0.15094652
0.93358634 0.17530499 0.60133417
0.18324233 0.17394215 0.15584360
0.26396181 0.59392161 0.10583629
0.04333662 0.61869794 0.72515936
0.93346400 0.17404084 0.10107384
0.18408284 0.17588202 0.65438495
0.93143374 0.62196825 0.51425847
0.51344106 0.59380085 0.15318076
0.43383913 0.17506553 0.60092436
0.68357449 0.17427701 0.15569110
0.76089997 0.59424502 0.10542169
0.43339785 0.17410736 0.10130041
0.68391365 0.17548708 0.65446664
0.42884909 0.75603679 0.65727612
0.48114172 0.68611393 0.61347156
0.79432385 0.67884063 0.71737939
0.32160071 0.68227347 0.38937789
0.52717020 0.68421625 0.86210383
0.12824260 0.66889867 0.57458243
0.42586578 0.79380073 0.66898906
0.61306240 0.69638579 0.52062605
position of ions in cartesian coordinates (Angst):
6.50845812 7.79612109 0.68724734
6.51130848 9.75394120 4.81616309
0.76136868 7.79072231 2.08807698
0.76000442 9.71596153 3.45394248
6.56369926 13.66874794 4.73570706
0.78276559 13.60156107 3.32941185
6.52268451 11.63122450 0.69241086
6.47877793 5.82086491 4.79053330
0.75986303 11.61149641 2.07939753
0.73047474 5.80449253 3.40471380
2.44582113 16.61104556 5.65803960
6.51123346 7.80067044 6.12740935
6.51591554 9.73133073 10.16546931
0.76436166 7.83197995 7.51790035
0.76678833 9.81432190 8.80396179
6.53050409 13.63570738 10.26928896
0.82335680 13.71592812 8.97768383
6.52153834 11.73585767 6.11276095
6.47940186 5.80343617 10.21340966
0.76416839 11.80990439 7.51468266
0.73369845 5.83288751 8.83222081
2.67619675 7.79084488 0.68714872
2.67766899 9.76264379 4.80954218
4.59148001 7.80017278 2.09003896
4.59914464 9.72859778 3.45555052
2.71234467 13.62705924 4.66293345
4.66296110 13.62926363 3.34836297
2.69891041 11.59554115 0.75060553
2.64579355 5.82365712 4.78867330
4.62891916 11.62674962 2.08658827
4.56237885 5.81033959 3.40541085
2.67378303 7.80675810 6.11934913
2.67776983 9.72804972 10.17519922
4.58936806 7.81113522 7.50940047
4.59387320 9.78039062 8.81231667
2.71827591 13.57553840 10.33547189
4.59770865 13.65794429 8.93343356
2.67409867 11.73595720 6.11913044
2.64812475 5.80122469 10.21497705
4.59855159 11.75641925 7.49382137
4.56254100 5.82008511 8.83120124
4.59698089 16.68308138 8.00351104
2.66324542 15.03785800 5.57784777
0.84425614 14.94438001 2.30131969
2.56528909 4.51890119 5.85978321
0.64723301 4.49141871 2.34309646
2.80151142 14.92083272 0.51863322
1.08160212 15.20384870 8.26332178
2.56383915 4.49233552 0.44349297
0.64983425 4.54338200 7.74281804
6.57709328 14.97813249 5.78274080
4.70230966 14.96958844 2.31914145
6.39545697 4.51614240 5.86196172
4.48116348 4.49884892 2.34157415
6.58968928 14.96035451 0.48072211
4.53502718 15.08802059 8.05044927
6.39613945 4.49333414 0.44109241
4.48115114 4.52701114 7.74593885
0.08839424 15.02585287 1.63584668
7.15416548 4.43980924 6.51681475
1.40420430 4.40529368 1.68891761
2.02276575 15.04177748 1.14697539
0.33209285 15.66926777 7.85874053
7.15322798 4.40779312 1.09536348
1.41064521 4.45442321 7.09173984
7.13766989 15.75209229 5.57315275
3.93455019 15.03871909 1.66005972
3.32455264 4.43374463 6.51237353
5.23829967 4.41377441 1.68726493
5.83085256 15.04996823 1.14248226
3.32117106 4.40947782 1.09781888
5.24089869 4.44442089 7.09262514
3.28631346 19.14753895 7.12307220
3.68703711 17.37665861 6.64835080
6.08698309 17.19245356 7.77442697
2.46445840 17.27939436 4.21978943
4.03975796 17.32859759 9.34284335
0.98273587 16.94066150 6.22689919
3.26345206 20.10395605 7.25000838
4.69795848 17.63680579 5.64215987
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 2362
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102520E+04 (-0.1160605E+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 = 23496.41441825
-Hartree energ DENC = -37669.87752464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52790712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02216307
eigenvalues EBANDS = -534.61040125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.51958930 eV
energy without entropy = 2102.54175237 energy(sigma->0) = 2102.52697699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2242105E+04 (-0.2154989E+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 = 23496.41441825
-Hartree energ DENC = -37669.87752464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52790712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00603167
eigenvalues EBANDS = -2776.74345954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.58527426 eV
energy without entropy = -139.59130593 energy(sigma->0) = -139.58728481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3230018E+03 (-0.3198125E+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 = 23496.41441825
-Hartree energ DENC = -37669.87752464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52790712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00332861
eigenvalues EBANDS = -3099.74251115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.58702892 eV
energy without entropy = -462.59035753 energy(sigma->0) = -462.58813846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1238985E+02 (-0.1233437E+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 = 23496.41441825
-Hartree energ DENC = -37669.87752464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52790712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347344
eigenvalues EBANDS = -3112.13251046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.97688340 eV
energy without entropy = -474.98035684 energy(sigma->0) = -474.97804122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4454366E+00 (-0.4449671E+00)
number of electron 326.0000029 magnetization
augmentation part 11.8329940 magnetization
Broyden mixing:
rms(total) = 0.42241E+01 rms(broyden)= 0.42199E+01
rms(prec ) = 0.43780E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -37669.87752464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52790712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348030
eigenvalues EBANDS = -3112.57795388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.42231997 eV
energy without entropy = -475.42580027 energy(sigma->0) = -475.42348007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2934328E+02 (-0.1260918E+02)
number of electron 326.0000024 magnetization
augmentation part 9.4966385 magnetization
Broyden mixing:
rms(total) = 0.24908E+01 rms(broyden)= 0.24899E+01
rms(prec ) = 0.25173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38063.56666389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43108585
PAW double counting = 19930.76193677 -19261.33558333
entropy T*S EENTRO = 0.00392966
eigenvalues EBANDS = -2708.67003733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07903982 eV
energy without entropy = -446.08296948 energy(sigma->0) = -446.08034970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1549914E+00 (-0.1584062E+01)
number of electron 326.0000024 magnetization
augmentation part 8.9375724 magnetization
Broyden mixing:
rms(total) = 0.10509E+01 rms(broyden)= 0.10507E+01
rms(prec ) = 0.10758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
1.1964 1.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38132.68170273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.32202927
PAW double counting = 28345.31954720 -27675.96747004
entropy T*S EENTRO = 0.00333944
eigenvalues EBANDS = -2645.52606679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23403119 eV
energy without entropy = -446.23737063 energy(sigma->0) = -446.23514434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5028842E+00 (-0.1808405E+00)
number of electron 326.0000024 magnetization
augmentation part 9.1593028 magnetization
Broyden mixing:
rms(total) = 0.45055E+00 rms(broyden)= 0.45051E+00
rms(prec ) = 0.46391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
1.0396 1.0396 2.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38147.96968379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.25979926
PAW double counting = 31702.75591537 -31033.17628222
entropy T*S EENTRO = 0.00319294
eigenvalues EBANDS = -2631.90038100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73114698 eV
energy without entropy = -445.73433993 energy(sigma->0) = -445.73221130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5047395E-01 (-0.5176124E-01)
number of electron 326.0000024 magnetization
augmentation part 9.2167989 magnetization
Broyden mixing:
rms(total) = 0.84401E-01 rms(broyden)= 0.84370E-01
rms(prec ) = 0.89652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
2.5009 1.0949 1.0949 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38195.55433319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43259184
PAW double counting = 34788.71953261 -34119.35849468
entropy T*S EENTRO = 0.00321751
eigenvalues EBANDS = -2588.21947959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68067304 eV
energy without entropy = -445.68389055 energy(sigma->0) = -445.68174554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8938384E-02 (-0.1279885E-01)
number of electron 326.0000024 magnetization
augmentation part 9.1734580 magnetization
Broyden mixing:
rms(total) = 0.50305E-01 rms(broyden)= 0.50261E-01
rms(prec ) = 0.53896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
2.3898 1.7527 0.9931 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38206.53531389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17718688
PAW double counting = 35165.01165662 -34495.60383495
entropy T*S EENTRO = 0.00320882
eigenvalues EBANDS = -2578.03880735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68961142 eV
energy without entropy = -445.69282024 energy(sigma->0) = -445.69068103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4186890E-02 (-0.2003239E-02)
number of electron 326.0000024 magnetization
augmentation part 9.1883095 magnetization
Broyden mixing:
rms(total) = 0.18188E-01 rms(broyden)= 0.18173E-01
rms(prec ) = 0.21846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
2.5285 1.9714 1.1305 0.9603 1.0523 1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38205.51312963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03970553
PAW double counting = 35009.95979303 -34340.42887191
entropy T*S EENTRO = 0.00319411
eigenvalues EBANDS = -2579.05078189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69379831 eV
energy without entropy = -445.69699242 energy(sigma->0) = -445.69486302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2478977E-02 (-0.5797745E-03)
number of electron 326.0000024 magnetization
augmentation part 9.1912255 magnetization
Broyden mixing:
rms(total) = 0.11415E-01 rms(broyden)= 0.11410E-01
rms(prec ) = 0.14518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
2.7736 2.4372 0.9425 1.1091 1.1091 1.0516 1.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38208.36023520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21088868
PAW double counting = 35013.95567038 -34344.42574541
entropy T*S EENTRO = 0.00319269
eigenvalues EBANDS = -2576.37634088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69627729 eV
energy without entropy = -445.69946998 energy(sigma->0) = -445.69734152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2357830E-02 (-0.3268239E-03)
number of electron 326.0000024 magnetization
augmentation part 9.1847578 magnetization
Broyden mixing:
rms(total) = 0.66336E-02 rms(broyden)= 0.66260E-02
rms(prec ) = 0.89216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
2.6919 2.3189 1.0449 1.0449 1.0856 1.0856 1.0079 1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.48036666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31812457
PAW double counting = 35001.14055071 -34331.60495605
entropy T*S EENTRO = 0.00318845
eigenvalues EBANDS = -2574.37146859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69863512 eV
energy without entropy = -445.70182357 energy(sigma->0) = -445.69969794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8852704E-03 (-0.5712102E-04)
number of electron 326.0000024 magnetization
augmentation part 9.1871711 magnetization
Broyden mixing:
rms(total) = 0.49243E-02 rms(broyden)= 0.49223E-02
rms(prec ) = 0.72462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
2.7873 2.1889 1.6386 1.1146 1.1146 1.0043 1.0043 0.9775 0.7640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.38204710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31120288
PAW double counting = 34994.12549540 -34324.59179556
entropy T*S EENTRO = 0.00318852
eigenvalues EBANDS = -2574.46185699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69952039 eV
energy without entropy = -445.70270891 energy(sigma->0) = -445.70058323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1811375E-02 (-0.3854904E-04)
number of electron 326.0000024 magnetization
augmentation part 9.1870205 magnetization
Broyden mixing:
rms(total) = 0.28993E-02 rms(broyden)= 0.28972E-02
rms(prec ) = 0.48337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
3.3997 2.3906 2.2847 1.0028 1.0028 1.0676 1.0676 1.1652 0.8723 0.7737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.90903191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33933281
PAW double counting = 34986.73206535 -34317.20915435
entropy T*S EENTRO = 0.00318831
eigenvalues EBANDS = -2573.95402444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70133177 eV
energy without entropy = -445.70452008 energy(sigma->0) = -445.70239454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2459741E-02 (-0.4228915E-04)
number of electron 326.0000024 magnetization
augmentation part 9.1877921 magnetization
Broyden mixing:
rms(total) = 0.25470E-02 rms(broyden)= 0.25456E-02
rms(prec ) = 0.32730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
3.9441 2.6283 2.3220 0.9983 0.9983 1.0650 1.0650 1.1352 1.1352 0.9068
0.8559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38211.14810874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34657847
PAW double counting = 34973.47364048 -34303.95127892
entropy T*S EENTRO = 0.00318690
eigenvalues EBANDS = -2573.72410215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70379151 eV
energy without entropy = -445.70697840 energy(sigma->0) = -445.70485381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1098772E-02 (-0.2913407E-04)
number of electron 326.0000024 magnetization
augmentation part 9.1896544 magnetization
Broyden mixing:
rms(total) = 0.20990E-02 rms(broyden)= 0.20973E-02
rms(prec ) = 0.24445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
4.3018 2.6003 2.3500 1.2710 1.2710 1.0323 1.0323 1.0004 1.0101 1.0101
0.8787 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.95663739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34029612
PAW double counting = 34976.74015028 -34307.21506023
entropy T*S EENTRO = 0.00318677
eigenvalues EBANDS = -2573.91311829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70489028 eV
energy without entropy = -445.70807705 energy(sigma->0) = -445.70595254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4430563E-03 (-0.1059046E-04)
number of electron 326.0000024 magnetization
augmentation part 9.1889991 magnetization
Broyden mixing:
rms(total) = 0.16904E-02 rms(broyden)= 0.16887E-02
rms(prec ) = 0.19086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
5.2400 2.7662 2.2208 2.2208 1.0224 1.0224 1.0086 1.0086 1.0519 1.0519
1.1007 0.8748 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.86736389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34444398
PAW double counting = 34987.50177822 -34317.97717646
entropy T*S EENTRO = 0.00318684
eigenvalues EBANDS = -2574.00649449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70533334 eV
energy without entropy = -445.70852018 energy(sigma->0) = -445.70639562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2754086E-03 (-0.4032062E-05)
number of electron 326.0000024 magnetization
augmentation part 9.1887170 magnetization
Broyden mixing:
rms(total) = 0.11222E-02 rms(broyden)= 0.11218E-02
rms(prec ) = 0.12496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7258
6.4558 3.0071 2.3655 2.3655 1.0757 1.0757 0.9513 0.9513 1.0060 1.0060
1.0334 1.0334 0.9175 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.68993982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34149599
PAW double counting = 34991.69984851 -34322.17518046
entropy T*S EENTRO = 0.00318705
eigenvalues EBANDS = -2574.18131247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70560874 eV
energy without entropy = -445.70879579 energy(sigma->0) = -445.70667109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1013245E-03 (-0.3474192E-05)
number of electron 326.0000024 magnetization
augmentation part 9.1885416 magnetization
Broyden mixing:
rms(total) = 0.63650E-03 rms(broyden)= 0.63569E-03
rms(prec ) = 0.71352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6738
6.5433 3.0474 2.3690 2.3690 1.0644 1.0644 0.9899 0.9899 1.0138 1.0138
1.0482 1.0482 0.9245 0.9245 0.6973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.56037810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33991589
PAW double counting = 34992.33951998 -34322.81503477
entropy T*S EENTRO = 0.00318722
eigenvalues EBANDS = -2574.30921273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70571007 eV
energy without entropy = -445.70889728 energy(sigma->0) = -445.70677247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3744958E-04 (-0.6877247E-06)
number of electron 326.0000024 magnetization
augmentation part 9.1885034 magnetization
Broyden mixing:
rms(total) = 0.41891E-03 rms(broyden)= 0.41871E-03
rms(prec ) = 0.48977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
7.0207 3.0822 2.3700 2.3700 1.3486 1.3486 1.0271 1.0271 0.9317 0.9317
1.0240 1.0240 0.9295 0.9295 0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.48566027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33877520
PAW double counting = 34990.92014462 -34321.39516260
entropy T*S EENTRO = 0.00318721
eigenvalues EBANDS = -2574.38332413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70574752 eV
energy without entropy = -445.70893472 energy(sigma->0) = -445.70680992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4352836E-04 (-0.3724154E-06)
number of electron 326.0000024 magnetization
augmentation part 9.1885613 magnetization
Broyden mixing:
rms(total) = 0.31182E-03 rms(broyden)= 0.31173E-03
rms(prec ) = 0.36522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7334
7.3258 3.1654 2.4712 2.4712 2.1840 1.0263 1.0263 1.0072 1.0072 1.0625
1.0625 0.9690 0.9690 1.0222 1.0222 0.8376 0.8376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.39312628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33813979
PAW double counting = 34989.05968581 -34319.53453040
entropy T*S EENTRO = 0.00318718
eigenvalues EBANDS = -2574.47543961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70579105 eV
energy without entropy = -445.70897823 energy(sigma->0) = -445.70685344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3277835E-04 (-0.2018745E-06)
number of electron 326.0000024 magnetization
augmentation part 9.1885255 magnetization
Broyden mixing:
rms(total) = 0.23533E-03 rms(broyden)= 0.23528E-03
rms(prec ) = 0.26523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
7.5788 3.6742 2.7055 2.2641 2.2641 1.0625 1.0625 1.2232 1.2232 0.9649
0.9649 0.9895 0.9895 1.0606 0.9764 0.9764 0.8205 0.8205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.31084278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33840739
PAW double counting = 34988.09011746 -34318.56536649
entropy T*S EENTRO = 0.00318714
eigenvalues EBANDS = -2574.55761900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70582382 eV
energy without entropy = -445.70901096 energy(sigma->0) = -445.70688620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1437739E-04 (-0.2818173E-06)
number of electron 326.0000024 magnetization
augmentation part 9.1884842 magnetization
Broyden mixing:
rms(total) = 0.13205E-03 rms(broyden)= 0.13181E-03
rms(prec ) = 0.14992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
7.6677 3.8469 2.7920 2.2906 2.2906 1.0541 1.0541 1.1272 1.1272 1.0728
1.0728 0.9756 0.9756 0.9262 0.8944 0.8892 0.8892 0.8654 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.25491721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33811592
PAW double counting = 34988.39249024 -34318.86795187
entropy T*S EENTRO = 0.00318711
eigenvalues EBANDS = -2574.61305484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70583820 eV
energy without entropy = -445.70902531 energy(sigma->0) = -445.70690057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.5589682E-05 (-0.8545150E-07)
number of electron 326.0000024 magnetization
augmentation part 9.1884842 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23496.41441825
-Hartree energ DENC = -38210.23014663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33782472
PAW double counting = 34988.14048437 -34318.61571780
entropy T*S EENTRO = 0.00318710
eigenvalues EBANDS = -2574.63776802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70584379 eV
energy without entropy = -445.70903090 energy(sigma->0) = -445.70690616
--------------------------------------------------------------------------------------------------------
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 -89.2869 2 -89.3224 3 -89.2791 4 -89.3077 5 -89.6114
6 -89.5654 7 -89.2102 8 -89.6392 9 -89.1991 10 -89.6309
11 -91.4248 12 -89.2445 13 -89.2964 14 -89.2641 15 -89.3453
16 -89.5908 17 -89.5647 18 -89.3253 19 -89.6366 20 -89.3347
21 -89.6445 22 -89.2772 23 -89.3557 24 -89.2853 25 -89.3049
26 -89.8031 27 -89.5693 28 -89.1654 29 -89.6420 30 -89.1967
31 -89.6352 32 -89.2592 33 -89.3004 34 -89.2609 35 -89.3499
36 -89.5176 37 -89.8418 38 -89.3644 39 -89.6280 40 -89.3844
41 -89.6435 42 -91.3158 43 -76.9585 44 -76.4734 45 -76.4521
46 -76.4516 47 -76.4490 48 -76.3792 49 -76.4512 50 -76.4554
51 -76.4669 52 -76.4270 53 -76.4437 54 -76.4538 55 -76.4791
56 -76.9331 57 -76.4594 58 -76.4485 59 -39.6926 60 -39.7640
61 -39.7926 62 -39.7004 63 -40.4347 64 -39.7966 65 -39.7661
66 -40.5293 67 -39.5834 68 -39.7746 69 -39.7934 70 -39.6735
71 -39.7917 72 -39.7606 73 -39.3819 74 -71.0633 75 -81.4940
76 -81.3559 77 -81.3573 78 -81.9066 79 -79.1785 80 -81.9752
E-fermi : -0.0517 XC(G=0): -5.5267 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4955 2.00000
2 -26.1757 2.00000
3 -25.8484 2.00000
4 -25.4523 2.00000
5 -25.3731 2.00000
6 -23.4900 2.00000
7 -21.2507 2.00000
8 -21.1831 2.00000
9 -21.1397 2.00000
10 -21.0855 2.00000
11 -20.9750 2.00000
12 -20.7544 2.00000
13 -20.6779 2.00000
14 -20.6645 2.00000
15 -20.6550 2.00000
16 -20.6519 2.00000
17 -20.6510 2.00000
18 -20.6500 2.00000
19 -20.6467 2.00000
20 -20.2157 2.00000
21 -20.1550 2.00000
22 -20.1063 2.00000
23 -16.4967 2.00000
24 -11.8779 2.00000
25 -11.2666 2.00000
26 -11.1108 2.00000
27 -10.8122 2.00000
28 -10.7745 2.00000
29 -10.6324 2.00000
30 -10.3628 2.00000
31 -10.3116 2.00000
32 -10.2032 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.127 26.689 0.002 0.001 0.000 0.003 0.001 0.000
26.689 37.247 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29736.15467-35144.41018 28904.60430 54.27896 -35.60541 -68.94822
Hartree 34119.69572-28835.87200 32926.29819 10.71949 3.51904 9.46685
E(xc) -1329.09012 -1330.31649 -1327.88043 0.20360 -0.09040 -0.25440
Local -68112.43817 59710.54100-66058.70066 -64.26217 22.53050 36.88541
n-local 904.59383 905.53704 905.87316 0.08317 -1.73489 -1.38316
augment -25.32589 -19.42293 -23.19559 -0.28654 0.74736 3.25030
Kinetic 4563.34927 4551.94117 4509.21168 -1.09586 9.76010 20.28182
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4959608 -17.4457355 -19.2327074 -0.3593537 -0.8737017 -0.7013989
in kB 1.1395589 -13.2894145 -14.6506533 -0.2737402 -0.6655486 -0.5342957
external PRESSURE = -8.9335030 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50846 7.79612 0.68725 -0.001845 0.007691 0.029636
6.51131 9.75394 4.81616 0.009553 -0.017012 -0.004869
0.76137 7.79072 2.08808 -0.004669 -0.003398 -0.023148
0.76000 9.71596 3.45394 -0.016327 -0.004465 -0.008173
6.56370 13.66875 4.73571 -0.014708 -0.027740 -0.022249
0.78277 13.60156 3.32941 0.028584 0.006804 -0.032515
6.52268 11.63122 0.69241 -0.013448 -0.013683 0.015131
6.47878 5.82086 4.79053 0.000709 -0.015697 0.005833
0.75986 11.61150 2.07940 0.024149 -0.006295 -0.053261
0.73047 5.80449 3.40471 -0.004998 -0.009310 -0.010145
2.44582 16.61105 5.65804 -0.055014 0.296350 -0.155899
6.51123 7.80067 6.12741 -0.003286 -0.012866 0.020664
6.51592 9.73133 10.16547 -0.012230 -0.026247 -0.028457
0.76436 7.83198 7.51790 -0.007561 -0.035200 -0.040872
0.76679 9.81432 8.80396 0.008132 -0.068761 0.072715
6.53050 13.63571 10.26929 0.040074 0.019540 0.071412
0.82336 13.71593 8.97768 0.019560 -0.046093 -0.084053
6.52154 11.73586 6.11276 -0.010669 0.014527 0.058521
6.47940 5.80344 10.21341 0.002738 0.008954 0.008965
0.76417 11.80990 7.51468 -0.000553 -0.034645 -0.031655
0.73370 5.83289 8.83222 0.000034 -0.018033 0.005312
2.67620 7.79084 0.68715 0.007875 0.008138 0.032296
2.67767 9.76264 4.80954 0.005182 0.007262 -0.047112
4.59148 7.80017 2.09004 0.011259 -0.008986 -0.030231
4.59914 9.72860 3.45555 0.024168 -0.025662 0.003228
2.71234 13.62706 4.66293 -0.034515 -0.066691 -0.004885
4.66296 13.62926 3.34836 -0.071175 0.063787 0.021298
2.69891 11.59554 0.75061 0.012941 0.006621 -0.010416
2.64579 5.82366 4.78867 0.001677 -0.030408 -0.006613
4.62892 11.62675 2.08659 -0.018442 0.025905 0.034513
4.56238 5.81034 3.40541 0.008503 0.001286 -0.010491
2.67378 7.80676 6.11935 0.007443 -0.029065 0.040781
2.67777 9.72805 10.17520 0.019227 -0.003257 -0.019711
4.58937 7.81114 7.50940 0.015685 -0.002671 -0.022974
4.59387 9.78039 8.81232 0.003191 -0.013532 0.046502
2.71828 13.57554 10.33547 -0.017112 0.032424 0.029283
4.59771 13.65794 8.93343 -0.004946 -0.025756 0.019352
2.67410 11.73596 6.11913 0.008555 0.128158 0.018202
2.64812 5.80122 10.21498 0.004436 -0.012536 0.010585
4.59855 11.75642 7.49382 0.007554 0.017929 -0.039299
4.56254 5.82009 8.83120 0.005684 -0.010476 -0.000212
4.59698 16.68308 8.00351 0.016136 0.277797 -0.000021
2.66325 15.03786 5.57785 0.038742 -0.424673 -0.061993
0.84426 14.94438 2.30132 0.019500 -0.034612 0.029656
2.56529 4.51890 5.85978 -0.006261 0.007397 0.003116
0.64723 4.49142 2.34310 -0.000456 0.011514 0.005375
2.80151 14.92083 0.51863 0.034050 -0.015425 -0.013496
1.08160 15.20385 8.26332 0.061656 -0.183387 0.096681
2.56384 4.49234 0.44349 -0.002614 0.002194 -0.005878
0.64983 4.54338 7.74282 -0.002769 0.014911 0.003231
6.57709 14.97813 5.78274 0.087725 0.112871 -0.028347
4.70231 14.96959 2.31914 0.037699 -0.053795 0.031659
6.39546 4.51614 5.86196 -0.001065 0.005388 -0.003999
4.48116 4.49885 2.34157 -0.002313 0.016637 0.007605
6.58969 14.96035 0.48072 0.013545 0.011445 -0.036790
4.53503 15.08802 8.05045 -0.052332 -0.274746 0.099947
6.39614 4.49333 0.44109 0.004608 0.018638 -0.010885
4.48115 4.52701 7.74594 -0.000909 0.012197 0.007163
0.08839 15.02585 1.63585 -0.031638 0.014162 0.017117
7.15417 4.43981 6.51681 0.003742 0.005372 -0.000984
1.40420 4.40529 1.68892 0.004046 0.011272 0.004559
2.02277 15.04178 1.14698 -0.007949 -0.024399 0.018742
0.33209 15.66927 7.85874 -0.188569 0.098216 -0.077897
7.15323 4.40779 1.09536 0.001346 0.008505 -0.002750
1.41065 4.45442 7.09174 0.003969 0.013601 0.002742
7.13767 15.75209 5.57315 -0.174582 -0.097662 0.002060
3.93455 15.03872 1.66006 0.002269 -0.012454 0.033799
3.32455 4.43374 6.51237 0.004565 0.013829 0.000823
5.23830 4.41377 1.68726 -0.000008 0.008287 0.005476
5.83085 15.04997 1.14248 -0.009256 -0.016491 0.012475
3.32117 4.40948 1.09782 0.001651 0.006932 -0.003110
5.24090 4.44442 7.09263 0.004262 0.005341 0.003497
3.28631 19.14754 7.12307 0.061860 0.467092 -0.018773
3.68704 17.37666 6.64835 -0.442341 0.034352 0.332629
6.08698 17.19245 7.77443 0.134573 -0.043355 0.247531
2.46446 17.27939 4.21979 0.068076 0.075245 -0.018688
4.03976 17.32860 9.34284 -0.066743 -0.029196 -0.056866
0.98274 16.94066 6.22690 0.053915 0.169441 0.036491
3.26345 20.10396 7.25001 -0.047614 -0.498706 -0.034138
4.69796 17.63681 5.64216 0.394075 0.209373 -0.484749
-----------------------------------------------------------------------------------
total drift: 0.057890 0.010669 0.041321
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7058437915 eV
energy without entropy= -445.7090308958 energy(sigma->0) = -445.70690616
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.705
2 0.722 0.932 0.062 1.716
3 0.723 0.927 0.057 1.707
4 0.722 0.936 0.063 1.720
5 0.705 0.925 0.155 1.786
6 0.708 0.933 0.150 1.791
7 0.724 0.944 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.147 1.770
11 0.631 0.963 0.495 2.089
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.063 1.719
14 0.724 0.926 0.057 1.708
15 0.722 0.926 0.061 1.709
16 0.708 0.928 0.149 1.786
17 0.707 0.926 0.157 1.790
18 0.723 0.929 0.057 1.709
19 0.706 0.916 0.147 1.770
20 0.724 0.922 0.056 1.701
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.931 0.062 1.714
24 0.723 0.925 0.057 1.705
25 0.722 0.935 0.063 1.720
26 0.708 0.911 0.151 1.770
27 0.708 0.926 0.149 1.784
28 0.723 0.950 0.061 1.734
29 0.706 0.916 0.147 1.769
30 0.723 0.945 0.060 1.729
31 0.706 0.916 0.147 1.769
32 0.724 0.930 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.937 0.150 1.795
37 0.706 0.911 0.151 1.768
38 0.722 0.926 0.057 1.706
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.147 1.769
42 0.629 0.961 0.495 2.085
43 1.236 2.980 0.005 4.222
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.248 2.937 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.934 0.010 4.191
52 1.247 2.931 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.975 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
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 0.138 0.006 0.000 0.144
63 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.156
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.144
74 0.996 2.053 0.021 3.070
75 1.474 3.753 0.006 5.233
76 1.475 3.750 0.006 5.231
77 1.476 3.746 0.006 5.228
78 1.473 3.756 0.005 5.234
79 1.472 3.741 0.007 5.220
80 1.493 3.643 0.010 5.146
--------------------------------------------------
tot 61.80 110.55 5.01 177.36
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 708.998
User time (sec): 707.314
System time (sec): 1.684
Elapsed time (sec): 709.120
Maximum memory used (kb): 1579976.
Average memory used (kb): N/A
Minor page faults: 167083
Major page faults: 0
Voluntary context switches: 7676