iterations/neb0_image06_iter27_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 14:13:06
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 0.849 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.857 0.541 0.437- 51 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.538 0.307- 44 1.69 5 2.35 9 2.36 26 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.322 0.657 0.523- 43 1.58 76 1.59 78 1.62 74 1.74
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.850 0.537 0.949- 55 1.69 17 2.35 37 2.35 7 2.36
17 0.100 0.543 0.824- 48 1.62 16 2.35 36 2.36 20 2.42
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.39 17 2.42
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.36 4 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 23 2.35 24 2.36
26 0.354 0.540 0.433- 43 1.67 27 2.35 6 2.36 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.460 0.196- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.350 0.537 0.951- 47 1.69 37 2.35 28 2.35 17 2.36
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.351 0.464 0.563- 20 2.37 40 2.37 23 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 38 2.37 18 2.38 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.659 0.742- 75 1.58 77 1.58 56 1.61 74 1.77
43 0.356 0.595 0.518- 11 1.58 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.132 0.602 0.772- 63 1.00 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.532- 66 0.98 5 1.67
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.743- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.060 0.624 0.715- 48 1.00
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.751 0.652- 79 0.97
74 0.466 0.686 0.627- 80 1.64 11 1.74 42 1.77
75 0.798 0.679 0.720- 42 1.58
76 0.314 0.677 0.384- 11 1.59
77 0.546 0.681 0.873- 42 1.58
78 0.127 0.668 0.572- 11 1.62
79 0.433 0.789 0.664- 73 0.97
80 0.583 0.708 0.510- 74 1.64
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)
0.848951040 0.307554340 0.062913310
0.849445240 0.385213050 0.444379110
0.098868710 0.307295310 0.192524020
0.098837600 0.383429640 0.317669350
0.857257590 0.541492260 0.436904570
0.102992730 0.537500640 0.306833730
0.847725220 0.458855370 0.066292190
0.845315970 0.229659230 0.442061760
0.099364740 0.458525710 0.191759720
0.095131220 0.228905070 0.313943750
0.322058000 0.656752980 0.522564470
0.849370980 0.307926760 0.564938880
0.849324800 0.384257060 0.939140430
0.099097020 0.308762750 0.694050340
0.099933280 0.387038500 0.812996040
0.849862940 0.537226280 0.948861570
0.100206140 0.542600290 0.824064490
0.850811380 0.464084220 0.561595470
0.845366470 0.228894670 0.942526810
0.099778160 0.465532260 0.691319950
0.095466950 0.229939840 0.814968320
0.349016980 0.307537620 0.063029090
0.349549610 0.384920630 0.443587160
0.599041520 0.307702040 0.192550670
0.600048590 0.383657530 0.318199060
0.353722420 0.539977240 0.432767760
0.606834000 0.539599620 0.310347780
0.352324600 0.458856430 0.067856670
0.345153270 0.229400500 0.441899470
0.601288990 0.459797510 0.196174900
0.595286620 0.229244530 0.313995080
0.348696110 0.307681470 0.564791580
0.350276240 0.384359320 0.939751570
0.598967150 0.308273760 0.693346550
0.599701230 0.386356330 0.812218580
0.349514480 0.536808410 0.950829330
0.598217760 0.539464480 0.824781980
0.350504150 0.463617710 0.562824770
0.345387980 0.228889660 0.942697710
0.601094550 0.464694080 0.691531590
0.595308530 0.229610270 0.814856760
0.604617380 0.659458250 0.742188420
0.355525590 0.595082480 0.517509810
0.111941990 0.589872240 0.210817950
0.334353840 0.177965840 0.540710520
0.084032480 0.177152860 0.216003910
0.363868600 0.589119620 0.046388700
0.131669230 0.601714000 0.772053260
0.334186400 0.177285090 0.041032600
0.084387580 0.179194120 0.714250660
0.858420650 0.593023650 0.532398180
0.613862000 0.591027000 0.212053250
0.834141300 0.178303420 0.541084040
0.584424210 0.177531470 0.215935430
0.862067570 0.589783510 0.043875820
0.593603220 0.596002270 0.743409760
0.834303330 0.177310130 0.040909730
0.584225370 0.178713510 0.714566210
0.012580940 0.593577750 0.150094020
0.933323700 0.175122770 0.601312470
0.183035710 0.173719300 0.155845350
0.263157980 0.593589900 0.105589250
0.060431500 0.623909920 0.715421810
0.933257800 0.173856120 0.101125450
0.183856490 0.175618510 0.654378510
0.946330470 0.621077380 0.524980010
0.514117990 0.594133900 0.151176830
0.433403950 0.174680020 0.600982660
0.683363680 0.174037390 0.155734880
0.763304000 0.593834240 0.104394420
0.433210430 0.173916740 0.101201990
0.683560980 0.175372900 0.654484650
0.436486930 0.750665970 0.652428540
0.466484070 0.685624190 0.626569280
0.798012560 0.678819080 0.719820540
0.314312180 0.676858090 0.383511600
0.546467310 0.680960880 0.873038670
0.126977990 0.668302620 0.572088060
0.432697250 0.788754540 0.664372920
0.582937060 0.707567280 0.510164810
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)
0.84895104 0.30755434 0.06291331
0.84944524 0.38521305 0.44437911
0.09886871 0.30729531 0.19252402
0.09883760 0.38342964 0.31766935
0.85725759 0.54149226 0.43690457
0.10299273 0.53750064 0.30683373
0.84772522 0.45885537 0.06629219
0.84531597 0.22965923 0.44206176
0.09936474 0.45852571 0.19175972
0.09513122 0.22890507 0.31394375
0.32205800 0.65675298 0.52256447
0.84937098 0.30792676 0.56493888
0.84932480 0.38425706 0.93914043
0.09909702 0.30876275 0.69405034
0.09993328 0.38703850 0.81299604
0.84986294 0.53722628 0.94886157
0.10020614 0.54260029 0.82406449
0.85081138 0.46408422 0.56159547
0.84536647 0.22889467 0.94252681
0.09977816 0.46553226 0.69131995
0.09546695 0.22993984 0.81496832
0.34901698 0.30753762 0.06302909
0.34954961 0.38492063 0.44358716
0.59904152 0.30770204 0.19255067
0.60004859 0.38365753 0.31819906
0.35372242 0.53997724 0.43276776
0.60683400 0.53959962 0.31034778
0.35232460 0.45885643 0.06785667
0.34515327 0.22940050 0.44189947
0.60128899 0.45979751 0.19617490
0.59528662 0.22924453 0.31399508
0.34869611 0.30768147 0.56479158
0.35027624 0.38435932 0.93975157
0.59896715 0.30827376 0.69334655
0.59970123 0.38635633 0.81221858
0.34951448 0.53680841 0.95082933
0.59821776 0.53946448 0.82478198
0.35050415 0.46361771 0.56282477
0.34538798 0.22888966 0.94269771
0.60109455 0.46469408 0.69153159
0.59530853 0.22961027 0.81485676
0.60461738 0.65945825 0.74218842
0.35552559 0.59508248 0.51750981
0.11194199 0.58987224 0.21081795
0.33435384 0.17796584 0.54071052
0.08403248 0.17715286 0.21600391
0.36386860 0.58911962 0.04638870
0.13166923 0.60171400 0.77205326
0.33418640 0.17728509 0.04103260
0.08438758 0.17919412 0.71425066
0.85842065 0.59302365 0.53239818
0.61386200 0.59102700 0.21205325
0.83414130 0.17830342 0.54108404
0.58442421 0.17753147 0.21593543
0.86206757 0.58978351 0.04387582
0.59360322 0.59600227 0.74340976
0.83430333 0.17731013 0.04090973
0.58422537 0.17871351 0.71456621
0.01258094 0.59357775 0.15009402
0.93332370 0.17512277 0.60131247
0.18303571 0.17371930 0.15584535
0.26315798 0.59358990 0.10558925
0.06043150 0.62390992 0.71542181
0.93325780 0.17385612 0.10112545
0.18385649 0.17561851 0.65437851
0.94633047 0.62107738 0.52498001
0.51411799 0.59413390 0.15117683
0.43340395 0.17468002 0.60098266
0.68336368 0.17403739 0.15573488
0.76330400 0.59383424 0.10439442
0.43321043 0.17391674 0.10120199
0.68356098 0.17537290 0.65448465
0.43648693 0.75066597 0.65242854
0.46648407 0.68562419 0.62656928
0.79801256 0.67881908 0.71982054
0.31431218 0.67685809 0.38351160
0.54646731 0.68096088 0.87303867
0.12697799 0.66830262 0.57208806
0.43269725 0.78875454 0.66437292
0.58293706 0.70756728 0.51016481
position of ions in cartesian coordinates (Angst):
6.50559671 7.78918273 0.68180790
6.50938382 9.75598275 4.81585195
0.75764081 7.78262248 2.08643286
0.75740241 9.71081575 3.44266534
6.56925064 13.71394128 4.73484842
0.78924359 13.61284871 3.32523691
6.49620313 11.62106287 0.71842570
6.47774081 5.81639559 4.79073823
0.76144194 11.61271384 2.07814994
0.72900005 5.79729558 3.40229004
2.46796266 16.63305732 5.66316703
6.50881476 7.79861471 6.12238953
6.50846087 9.73177115 10.17770902
0.75939037 7.81978716 7.52160399
0.76579872 9.80221446 8.81064946
6.51258470 13.60590021 10.28305954
0.76788967 13.74200346 8.93060113
6.51985269 11.75348977 6.08615612
6.47812780 5.79703219 10.21440810
0.76461002 11.79016312 7.49201404
0.73157278 5.82350238 8.83202358
2.67455202 7.78875927 0.68306264
2.67863362 9.74857686 4.80726939
4.59051507 7.79292341 2.08672167
4.59823235 9.71658734 3.44840594
2.71061028 13.67557158 4.69001673
4.65022963 13.66600790 3.36331958
2.69989864 11.62108972 0.73538038
2.64494402 5.80984294 4.78897945
4.60773766 11.64492370 2.12599840
4.56174090 5.80589282 3.40284632
2.67209316 7.79240245 6.12079320
2.68420185 9.73436101 10.18433210
4.58994517 7.80740290 7.51397683
4.59557050 9.78493768 8.80222393
2.67836441 13.59531715 10.30438466
4.58420252 13.66258531 8.93837676
2.68594835 11.74167485 6.09947837
2.64674263 5.79690531 10.21626018
4.60624765 11.76893521 7.49430764
4.56190880 5.81515562 8.83081457
4.63324344 16.70157153 8.04328888
2.72442815 15.07117790 5.60838836
0.85782266 14.93922232 2.28468894
2.56218691 4.50719846 5.85982049
0.64394930 4.48660876 2.34089053
2.78836147 14.92016132 0.50272640
1.00899448 15.23912911 8.36694191
2.56090380 4.48995765 0.44468095
0.64667046 4.53830612 7.74052011
6.57816328 15.01903556 5.76973750
4.70408589 14.96846801 2.29807620
6.39210820 4.51574808 5.86386842
4.47850116 4.49619752 2.34014840
6.60611000 14.93697513 0.47549367
4.54884084 15.09447269 8.05652486
6.39334985 4.49059181 0.44334938
4.47697743 4.52613410 7.74393980
0.09640900 15.03306881 1.62660792
7.15215285 4.43519430 6.51657958
1.40262095 4.39964974 1.68893658
2.01660592 15.03337653 1.14429816
0.46309263 15.80126742 7.75321216
7.15164785 4.40311487 1.09592279
1.40891067 4.44774951 7.09167005
7.25182502 15.72952994 5.68934486
3.93973757 15.04715398 1.63834261
3.32121781 4.42398112 6.51300534
5.23668422 4.40770575 1.68773939
5.84927488 15.03956473 1.13134947
3.31973485 4.40465014 1.09675228
5.23819615 4.44152914 7.09282032
3.34484299 19.01151649 7.07053772
3.57471408 17.36425536 6.79029420
6.11525005 17.19190778 7.80088235
2.40860567 17.14224336 4.15621492
4.18763364 17.24615144 9.46134706
0.97304504 16.92556581 6.19986705
3.31580230 19.97615523 7.19998207
4.46710498 17.91999045 5.52878869
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2361
Maximum index for augmentation-charges 4217 (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) : 0.2095455E+04 (-0.1161186E+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 = 23404.24138093
-Hartree energ DENC = -37579.63672942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24680931
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00402063
eigenvalues EBANDS = -539.47975518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.45503791 eV
energy without entropy = 2095.45905854 energy(sigma->0) = 2095.45637812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2234483E+04 (-0.2147416E+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 = 23404.24138093
-Hartree energ DENC = -37579.63672942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24680931
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00591793
eigenvalues EBANDS = -2773.97253874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.02780710 eV
energy without entropy = -139.03372503 energy(sigma->0) = -139.02977975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3226319E+03 (-0.3192924E+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 = 23404.24138093
-Hartree energ DENC = -37579.63672942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24680931
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01318643
eigenvalues EBANDS = -3096.61171245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.65971231 eV
energy without entropy = -461.67289874 energy(sigma->0) = -461.66410779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1280648E+02 (-0.1270066E+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 = 23404.24138093
-Hartree energ DENC = -37579.63672942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24680931
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02897062
eigenvalues EBANDS = -3109.37603227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.46618918 eV
energy without entropy = -474.43721856 energy(sigma->0) = -474.45653230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4317715E+00 (-0.4310415E+00)
number of electron 325.9999827 magnetization
augmentation part 11.8940499 magnetization
Broyden mixing:
rms(total) = 0.42256E+01 rms(broyden)= 0.42218E+01
rms(prec ) = 0.43822E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -37579.63672942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24680931
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02818142
eigenvalues EBANDS = -3109.80859296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.89796067 eV
energy without entropy = -474.86977925 energy(sigma->0) = -474.88856686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2920254E+02 (-0.1281559E+02)
number of electron 325.9999844 magnetization
augmentation part 9.4638938 magnetization
Broyden mixing:
rms(total) = 0.25204E+01 rms(broyden)= 0.25194E+01
rms(prec ) = 0.25495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -37974.95562762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37852661
PAW double counting = 19939.72289963 -19270.37364839
entropy T*S EENTRO = 0.00439067
eigenvalues EBANDS = -2704.59521671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69542067 eV
energy without entropy = -445.69981134 energy(sigma->0) = -445.69688423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5811114E-01 (-0.1665666E+01)
number of electron 325.9999845 magnetization
augmentation part 8.8856008 magnetization
Broyden mixing:
rms(total) = 0.10745E+01 rms(broyden)= 0.10743E+01
rms(prec ) = 0.11011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879 1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38039.23400457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89377936
PAW double counting = 28246.77355805 -27577.42703253
entropy T*S EENTRO = 0.01355215
eigenvalues EBANDS = -2645.78041713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63730953 eV
energy without entropy = -445.65086168 energy(sigma->0) = -445.64182692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3391880E+00 (-0.3764013E+00)
number of electron 325.9999846 magnetization
augmentation part 9.2969470 magnetization
Broyden mixing:
rms(total) = 0.58312E+00 rms(broyden)= 0.58195E+00
rms(prec ) = 0.63000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
1.7214 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38051.47877933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.59345256
PAW double counting = 31587.37399239 -30917.64308423
entropy T*S EENTRO = -0.04172981
eigenvalues EBANDS = -2635.22522822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29812149 eV
energy without entropy = -445.25639168 energy(sigma->0) = -445.28421156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.1549891E+00 (-0.6388079E+00)
number of electron 325.9999843 magnetization
augmentation part 9.1646189 magnetization
Broyden mixing:
rms(total) = 0.37681E+00 rms(broyden)= 0.37541E+00
rms(prec ) = 0.39998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
2.3642 1.0052 1.0052 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38083.12443952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57004353
PAW double counting = 33373.05826001 -32703.70029379
entropy T*S EENTRO = 0.00337087
eigenvalues EBANDS = -2606.38330678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45311056 eV
energy without entropy = -445.45648142 energy(sigma->0) = -445.45423418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8854712E-01 (-0.7152617E-01)
number of electron 325.9999844 magnetization
augmentation part 9.1183438 magnetization
Broyden mixing:
rms(total) = 0.27060E+00 rms(broyden)= 0.27054E+00
rms(prec ) = 0.29665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.3669 1.0540 1.0540 0.6995 0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38106.79607592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68572580
PAW double counting = 35053.84380251 -34384.60267621
entropy T*S EENTRO = 0.00334062
eigenvalues EBANDS = -2584.62193537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36456344 eV
energy without entropy = -445.36790406 energy(sigma->0) = -445.36567698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.1793035E+00 (-0.3358527E-01)
number of electron 325.9999844 magnetization
augmentation part 9.1293460 magnetization
Broyden mixing:
rms(total) = 0.15294E+00 rms(broyden)= 0.15289E+00
rms(prec ) = 0.17442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.4636 1.1162 1.1162 0.8618 0.8618 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38105.78926931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59136748
PAW double counting = 34975.70290139 -34306.26548055
entropy T*S EENTRO = 0.00659715
eigenvalues EBANDS = -2585.55463122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18525992 eV
energy without entropy = -445.19185706 energy(sigma->0) = -445.18745897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6781530E-01 (-0.1402363E-01)
number of electron 325.9999844 magnetization
augmentation part 9.1388370 magnetization
Broyden mixing:
rms(total) = 0.98452E-01 rms(broyden)= 0.98423E-01
rms(prec ) = 0.11497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.4772 1.0278 1.0278 1.1128 1.1128 0.7240 0.7240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38107.49384263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66450456
PAW double counting = 34989.47842149 -34319.95977162
entropy T*S EENTRO = 0.01424067
eigenvalues EBANDS = -2583.94425223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11744462 eV
energy without entropy = -445.13168529 energy(sigma->0) = -445.12219151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.7087136E-02 (-0.4349119E-02)
number of electron 325.9999845 magnetization
augmentation part 9.2049016 magnetization
Broyden mixing:
rms(total) = 0.75811E-01 rms(broyden)= 0.74703E-01
rms(prec ) = 0.82919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.5577 1.6211 1.0261 1.0261 1.0634 1.0634 0.5815 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38108.79192193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67182927
PAW double counting = 34948.19581164 -34278.61626797
entropy T*S EENTRO = -0.02752671
eigenvalues EBANDS = -2582.66553692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11035748 eV
energy without entropy = -445.08283078 energy(sigma->0) = -445.10118191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.9975209E-03 (-0.1957282E-02)
number of electron 325.9999844 magnetization
augmentation part 9.1863722 magnetization
Broyden mixing:
rms(total) = 0.20307E-01 rms(broyden)= 0.20046E-01
rms(prec ) = 0.22941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.5526 2.0405 1.0148 1.0148 1.0881 1.0881 0.7666 0.5996 0.5996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38111.25823874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85019958
PAW double counting = 34971.77012611 -34302.19890859
entropy T*S EENTRO = -0.01579031
eigenvalues EBANDS = -2580.38199820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11135500 eV
energy without entropy = -445.09556469 energy(sigma->0) = -445.10609157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3157280E-02 (-0.3731933E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1963267 magnetization
Broyden mixing:
rms(total) = 0.38579E-01 rms(broyden)= 0.38457E-01
rms(prec ) = 0.43776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
2.7033 2.2898 1.0956 1.0956 1.0519 1.0519 0.9310 0.9310 0.5767 0.5767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38112.46582608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89001816
PAW double counting = 34967.47840755 -34297.91132435
entropy T*S EENTRO = -0.02432686
eigenvalues EBANDS = -2579.20471585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11451228 eV
energy without entropy = -445.09018543 energy(sigma->0) = -445.10640333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.9142471E-04 (-0.2124868E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1868491 magnetization
Broyden mixing:
rms(total) = 0.64281E-02 rms(broyden)= 0.60563E-02
rms(prec ) = 0.81317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
2.8173 2.5344 1.1627 1.1627 1.0302 1.0302 0.9961 0.9961 0.7667 0.5745
0.5745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.12522582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93125728
PAW double counting = 34965.72136674 -34296.15612702
entropy T*S EENTRO = -0.01828454
eigenvalues EBANDS = -2578.59084549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11460371 eV
energy without entropy = -445.09631917 energy(sigma->0) = -445.10850886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2195301E-02 (-0.6298557E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1905445 magnetization
Broyden mixing:
rms(total) = 0.15546E-01 rms(broyden)= 0.15527E-01
rms(prec ) = 0.18391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
3.0391 2.5057 1.3884 1.3884 1.0121 1.0121 1.1476 1.1476 0.8669 0.8669
0.5756 0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.48182640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94276384
PAW double counting = 34956.45317328 -34286.88941271
entropy T*S EENTRO = -0.02114625
eigenvalues EBANDS = -2578.24360590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11679901 eV
energy without entropy = -445.09565276 energy(sigma->0) = -445.10975026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1512039E-02 (-0.3349562E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1819820 magnetization
Broyden mixing:
rms(total) = 0.92300E-02 rms(broyden)= 0.90243E-02
rms(prec ) = 0.10563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
3.3268 2.5192 2.0301 1.2635 1.2635 1.0030 1.0030 1.0385 1.0385 0.7875
0.7875 0.5797 0.5797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.65970634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96521712
PAW double counting = 34963.70103577 -34294.14561958
entropy T*S EENTRO = -0.01577871
eigenvalues EBANDS = -2578.08671446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11831105 eV
energy without entropy = -445.10253234 energy(sigma->0) = -445.11305148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1398170E-02 (-0.4132201E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1819074 magnetization
Broyden mixing:
rms(total) = 0.67661E-02 rms(broyden)= 0.67650E-02
rms(prec ) = 0.76487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
3.6272 2.4959 2.0829 1.4011 1.4011 0.9971 0.9971 1.1049 1.1049 0.9479
0.9479 0.7442 0.5778 0.5778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.74588650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97141880
PAW double counting = 34965.15536447 -34295.60358226
entropy T*S EENTRO = -0.01658938
eigenvalues EBANDS = -2578.00368948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11970922 eV
energy without entropy = -445.10311984 energy(sigma->0) = -445.11417943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1082842E-02 (-0.3304923E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1901955 magnetization
Broyden mixing:
rms(total) = 0.14257E-01 rms(broyden)= 0.14162E-01
rms(prec ) = 0.16523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
4.3623 2.8932 2.4466 1.3596 1.3596 1.1936 1.1936 0.9912 0.9912 0.8849
0.8849 0.8407 0.8407 0.5765 0.5765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.52774796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95663561
PAW double counting = 34956.09522418 -34286.53503973
entropy T*S EENTRO = -0.02093516
eigenvalues EBANDS = -2578.21218415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12079206 eV
energy without entropy = -445.09985690 energy(sigma->0) = -445.11381367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2476735E-03 (-0.2523987E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1892846 magnetization
Broyden mixing:
rms(total) = 0.82304E-02 rms(broyden)= 0.82247E-02
rms(prec ) = 0.94156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
4.8969 2.9001 2.4849 1.3867 1.3867 1.1131 1.1131 0.9620 0.9620 1.1310
1.1310 0.9391 0.5769 0.5769 0.7819 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.36973507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95536560
PAW double counting = 34956.79182208 -34287.23184580
entropy T*S EENTRO = -0.01945394
eigenvalues EBANDS = -2578.37044775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12103973 eV
energy without entropy = -445.10158580 energy(sigma->0) = -445.11455509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1014032E-03 (-0.9041675E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1865478 magnetization
Broyden mixing:
rms(total) = 0.22857E-02 rms(broyden)= 0.22185E-02
rms(prec ) = 0.25590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
5.6237 2.7366 2.4915 1.6422 1.1601 1.1601 0.9547 0.9547 1.0989 1.0989
1.0648 1.0648 0.7991 0.7991 0.7980 0.5768 0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.35855348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96168241
PAW double counting = 34963.67424415 -34294.11857853
entropy T*S EENTRO = -0.01817781
eigenvalues EBANDS = -2578.38501301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12114114 eV
energy without entropy = -445.10296333 energy(sigma->0) = -445.11508187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.7642609E-04 (-0.4386457E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1862324 magnetization
Broyden mixing:
rms(total) = 0.24010E-02 rms(broyden)= 0.24001E-02
rms(prec ) = 0.28331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
5.8331 2.7203 2.4422 1.7783 1.2754 1.2754 0.9831 0.9831 0.8928 0.8928
1.1053 1.1053 0.9894 0.9894 0.7869 0.7869 0.5768 0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.33860238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96298116
PAW double counting = 34964.32771328 -34294.77139118
entropy T*S EENTRO = -0.01830505
eigenvalues EBANDS = -2578.40686853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12121756 eV
energy without entropy = -445.10291251 energy(sigma->0) = -445.11511588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3319287E-04 (-0.7673355E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1854619 magnetization
Broyden mixing:
rms(total) = 0.48898E-03 rms(broyden)= 0.44938E-03
rms(prec ) = 0.57702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
6.9210 2.5809 2.4563 2.4563 1.2979 1.2979 1.1869 1.1869 0.9380 0.9380
0.9700 0.9700 0.9795 0.9795 0.8428 0.8428 0.8329 0.5769 0.5769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.28904182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96357619
PAW double counting = 34964.72474513 -34295.16831417
entropy T*S EENTRO = -0.01782510
eigenvalues EBANDS = -2578.45764612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12125076 eV
energy without entropy = -445.10342566 energy(sigma->0) = -445.11530906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.5457868E-04 (-0.7756103E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1853158 magnetization
Broyden mixing:
rms(total) = 0.36142E-03 rms(broyden)= 0.35768E-03
rms(prec ) = 0.42608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
7.1074 2.9902 2.4818 2.3375 1.3180 1.3180 1.2982 1.2982 0.9551 0.9551
0.9818 0.9818 0.9744 0.9744 0.5769 0.5769 0.9647 0.8250 0.8250 0.7613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.18063329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96173202
PAW double counting = 34964.22679414 -34294.66976331
entropy T*S EENTRO = -0.01779306
eigenvalues EBANDS = -2578.56489698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12130534 eV
energy without entropy = -445.10351227 energy(sigma->0) = -445.11537431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1961002E-04 (-0.1477590E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1852347 magnetization
Broyden mixing:
rms(total) = 0.20492E-03 rms(broyden)= 0.20217E-03
rms(prec ) = 0.23562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5668
7.4313 2.9444 2.8723 2.5092 1.5679 1.5679 1.2793 1.2793 0.9776 0.9776
0.9863 0.9863 0.5769 0.5769 1.0357 1.0357 0.9090 0.9090 0.8637 0.8637
0.7525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.11563009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96053719
PAW double counting = 34963.97922347 -34294.42231348
entropy T*S EENTRO = -0.01773422
eigenvalues EBANDS = -2578.62866296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12132495 eV
energy without entropy = -445.10359072 energy(sigma->0) = -445.11541354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1874842E-04 (-0.3335812E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1852284 magnetization
Broyden mixing:
rms(total) = 0.27378E-03 rms(broyden)= 0.27331E-03
rms(prec ) = 0.29206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
7.4995 3.5931 2.8057 2.4369 1.5536 1.2818 1.2818 1.3320 1.3320 0.9520
0.9520 0.9916 0.9916 0.9265 0.9265 0.5769 0.5769 0.9733 0.9733 0.8102
0.8102 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.04513796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95976379
PAW double counting = 34963.47595174 -34293.91904605
entropy T*S EENTRO = -0.01771551
eigenvalues EBANDS = -2578.69841484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12134369 eV
energy without entropy = -445.10362819 energy(sigma->0) = -445.11543852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7855095E-05 (-0.8583900E-07)
number of electron 325.9999844 magnetization
augmentation part 9.1852284 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.24138093
-Hartree energ DENC = -38113.01292694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95972855
PAW double counting = 34963.30502539 -34293.74809045
entropy T*S EENTRO = -0.01761241
eigenvalues EBANDS = -2578.73073083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12135155 eV
energy without entropy = -445.10373914 energy(sigma->0) = -445.11548075
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
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6 -89.6345 7 -89.2760 8 -89.7394 9 -89.2840 10 -89.7327
11 -91.4257 12 -89.3524 13 -89.3957 14 -89.3707 15 -89.4634
16 -89.5618 17 -89.6035 18 -89.3798 19 -89.7269 20 -89.4061
21 -89.7389 22 -89.3767 23 -89.4430 24 -89.3792 25 -89.3817
26 -89.8604 27 -89.6266 28 -89.2373 29 -89.7458 30 -89.2809
31 -89.7340 32 -89.3632 33 -89.3959 34 -89.3625 35 -89.4446
36 -89.5096 37 -89.8100 38 -89.4384 39 -89.7266 40 -89.4404
41 -89.7386 42 -91.2623 43 -76.9682 44 -76.4903 45 -76.5551
46 -76.5530 47 -76.4038 48 -76.5296 49 -76.5530 50 -76.5568
51 -76.4880 52 -76.4579 53 -76.5462 54 -76.5515 55 -76.4896
56 -76.7845 57 -76.5537 58 -76.5498 59 -39.6981 60 -39.8639
61 -39.8929 62 -39.6307 63 -40.3281 64 -39.8898 65 -39.8691
66 -40.5020 67 -39.6136 68 -39.8747 69 -39.8898 70 -39.7302
71 -39.8919 72 -39.8614 73 -38.9001 74 -70.7712 75 -81.5250
76 -81.2167 77 -81.2558 78 -82.0092 79 -78.7670 80 -81.1135
E-fermi : -0.2106 XC(G=0): -5.5291 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -25.3685 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 29513.30153-35039.91028 28930.78447 137.49419 -32.29567 -12.02449
Hartree 33948.86001-28755.06552 32919.21779 61.60376 -7.00723 17.08686
E(xc) -1328.70186 -1329.82188 -1327.48544 0.29887 -0.09166 -0.06643
Local -67727.78483 59529.08270-66070.70167 -192.78725 27.64530 -17.65785
n-local 899.90403 906.82354 907.97021 1.03325 -2.17100 -0.48767
augment -23.81204 -19.70146 -24.44816 -0.83296 1.21751 2.31782
Kinetic 4573.03691 4548.50535 4497.80416 -7.04583 13.21494 9.01751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6395804 -15.5308904 -22.3019915 -0.2359684 0.5122009 -1.8142463
in kB -0.4872050 -11.8307675 -16.9887024 -0.1797506 0.3901727 -1.3820152
external PRESSURE = -9.7688916 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
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length of vectors
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0.358E+02 -.842E+02 -.341E+02 -.410E+02 0.851E+02 0.388E+02 0.515E+01 -.939E+00 -.459E+01 -.167E-03 0.924E-03 0.922E-04
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.830E+00 -.470E+01 0.809E-04 -.519E-03 0.109E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.818E+00 0.466E+01 0.118E-04 -.401E-03 -.313E-04
0.110E+02 -.548E+02 -.397E+01 -.109E+02 0.483E+02 0.317E+01 -.191E+00 0.716E+01 0.965E+00 0.688E-03 -.200E-02 -.882E-03
0.599E+02 -.499E+03 -.897E+02 -.684E+02 0.508E+03 0.995E+02 0.890E+01 -.846E+01 -.106E+02 0.610E-02 0.327E-02 -.698E-02
-.222E+03 -.783E+03 -.902E+02 0.268E+03 0.800E+03 0.829E+02 -.451E+02 -.166E+02 0.716E+01 -.616E-02 0.306E-02 -.577E-02
0.523E+02 -.786E+03 0.358E+03 -.537E+02 0.802E+03 -.405E+03 0.147E+01 -.156E+02 0.469E+02 0.523E-02 0.394E-02 0.785E-02
0.578E+02 -.796E+03 -.336E+03 -.717E+02 0.814E+03 0.381E+03 0.137E+02 -.172E+02 -.448E+02 -.204E-02 0.199E-02 -.850E-02
0.183E+03 -.758E+03 -.267E+01 -.222E+03 0.771E+03 0.167E+02 0.385E+02 -.131E+02 -.139E+02 0.554E-02 0.395E-02 0.193E-02
0.410E+02 -.846E+03 -.637E+02 -.423E+02 0.895E+03 0.700E+02 0.130E+01 -.489E+02 -.630E+01 0.189E-02 -.984E-02 -.308E-02
-.212E+03 -.843E+03 0.286E+03 0.228E+03 0.856E+03 -.305E+03 -.163E+02 -.132E+02 0.198E+02 -.113E-01 -.720E-02 0.173E-01
-----------------------------------------------------------------------------------------------
-.728E+02 0.353E+02 0.311E+02 0.568E-13 -.193E-11 0.000E+00 0.728E+02 -.354E+02 -.311E+02 0.226E-02 0.103E+00 -.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50560 7.78918 0.68181 -0.000043 0.003946 0.038463
6.50938 9.75598 4.81585 0.008564 -0.005156 -0.049929
0.75764 7.78262 2.08643 0.001047 0.007983 -0.033768
0.75740 9.71082 3.44267 0.007499 0.009785 0.051914
6.56925 13.71394 4.73485 -0.036301 -0.183423 -0.130388
0.78924 13.61285 3.32524 0.029206 0.037175 0.082668
6.49620 11.62106 0.71843 0.070120 0.008577 0.021690
6.47774 5.81640 4.79074 -0.001824 0.014635 -0.029618
0.76144 11.61271 2.07815 0.024653 0.006580 -0.026226
0.72900 5.79730 3.40229 0.000884 0.013886 0.030030
2.46796 16.63306 5.66317 0.065326 0.487063 -0.361677
6.50881 7.79861 6.12239 -0.002003 0.004177 0.040388
6.50846 9.73177 10.17771 -0.003517 -0.023562 -0.068699
0.75939 7.81979 7.52160 0.003728 0.004560 -0.047087
0.76580 9.80221 8.81065 0.005843 0.043522 0.061447
6.51258 13.60590 10.28306 0.060743 0.004653 -0.129596
0.76789 13.74200 8.93060 -0.046473 -1.174490 0.536192
6.51985 11.75349 6.08616 0.011044 -0.019380 0.112780
6.47813 5.79703 10.21441 -0.003891 0.014666 -0.029692
0.76461 11.79016 7.49201 -0.002244 0.154096 0.011278
0.73157 5.82350 8.83202 0.001023 0.004955 0.040464
2.67455 7.78876 0.68306 0.003213 0.008239 0.038179
2.67863 9.74858 4.80727 -0.012246 0.060475 -0.045064
4.59052 7.79292 2.08672 0.000648 -0.011951 -0.039554
4.59823 9.71659 3.44841 -0.005530 0.006062 0.049574
2.71061 13.67557 4.69002 0.009778 -0.292858 -0.180747
4.65023 13.66601 3.36332 0.002868 -0.023784 0.027072
2.69990 11.62109 0.73538 -0.032290 -0.030249 0.057934
2.64494 5.80984 4.78898 0.001493 0.018134 -0.037619
4.60774 11.64492 2.12600 -0.009440 -0.013379 -0.091724
4.56174 5.80589 3.40285 0.002801 0.013625 0.032375
2.67209 7.79240 6.12079 0.004038 0.030439 0.041450
2.68420 9.73436 10.18433 0.001419 -0.003133 -0.063313
4.58995 7.80740 7.51398 0.003119 0.003094 -0.041016
4.59557 9.78494 8.80222 -0.005782 -0.013414 0.089276
2.67836 13.59532 10.30438 -0.063605 -0.065385 -0.040150
4.58420 13.66259 8.93838 -0.043371 0.131057 -0.037476
2.68595 11.74167 6.09948 -0.021258 0.101695 0.082232
2.64674 5.79691 10.21626 0.004325 0.012858 -0.031049
4.60625 11.76894 7.49431 -0.019246 -0.030636 -0.113876
4.56191 5.81516 8.83081 -0.001609 0.012347 0.036484
4.63324 16.70157 8.04329 -0.242418 -0.389906 -0.228571
2.72443 15.07118 5.60839 -0.021927 -1.029558 0.171653
0.85782 14.93922 2.28469 -0.011867 0.020697 0.014164
2.56219 4.50720 5.85982 0.000817 -0.008681 0.008674
0.64395 4.48661 2.34089 0.001486 -0.016369 -0.005367
2.78836 14.92016 0.50273 0.018796 0.042316 0.019960
1.00899 15.23913 8.36694 -0.196359 1.595291 -1.187668
2.56090 4.48996 0.44468 0.001288 -0.014672 0.006443
0.64667 4.53831 7.74052 0.000658 -0.016775 -0.005619
6.57816 15.01904 5.76974 0.176993 0.259384 0.093710
4.70409 14.96847 2.29808 0.036526 0.029455 0.011211
6.39211 4.51575 5.86387 -0.000998 -0.018264 0.006026
4.47850 4.49620 2.34015 0.000150 -0.015513 -0.006707
6.60611 14.93698 0.47549 0.030098 0.076829 -0.003032
4.54884 15.09447 8.05652 0.001589 -0.210306 0.047997
6.39335 4.49059 0.44335 0.002920 -0.013478 0.004667
4.47698 4.52613 7.74394 0.002198 -0.017033 -0.007341
0.09641 15.03307 1.62661 -0.010014 -0.030156 0.007769
7.15215 4.43519 6.51658 0.005432 0.006974 0.004535
1.40262 4.39965 1.68894 0.003303 0.006593 -0.004367
2.01661 15.03338 1.14430 0.015389 0.004066 0.005472
0.46309 15.80127 7.75321 0.319742 -0.718440 0.753499
7.15165 4.40311 1.09592 0.002209 0.005819 0.002129
1.40891 4.44775 7.09167 0.004165 0.005254 -0.005353
7.25183 15.72953 5.68934 -0.311874 -0.174582 -0.138342
3.93974 15.04715 1.63834 -0.032713 -0.030406 0.027396
3.32122 4.42398 6.51301 0.006986 0.009883 0.003882
5.23668 4.40771 1.68774 0.002929 0.008849 -0.003157
5.84927 15.03956 1.13135 -0.093724 0.029456 0.079937
3.31973 4.40465 1.09675 0.001787 0.006229 0.003942
5.23820 4.44153 7.09282 0.004735 0.003720 -0.004753
3.34484 19.01152 7.07054 -0.100400 0.636288 0.162409
3.57471 17.36426 6.79029 0.465482 0.616939 -0.823259
6.11525 17.19191 7.80088 0.309585 0.191576 -0.153368
2.40861 17.14224 4.15621 0.030010 0.326881 0.226596
4.18763 17.24615 9.46135 -0.210076 0.250426 0.034687
0.97305 16.92557 6.19987 -0.121252 0.085256 0.086574
3.31580 19.97616 7.19998 -0.050658 -0.327600 0.006818
4.46710 17.91999 5.52879 -0.053703 -0.513930 0.933132
-----------------------------------------------------------------------------------
total drift: 0.030670 -0.007477 0.044764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1213515486 eV
energy without entropy= -445.1037391382 energy(sigma->0) = -445.11548075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.930 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.722 0.933 0.062 1.718
5 0.704 0.925 0.159 1.788
6 0.707 0.929 0.151 1.787
7 0.724 0.942 0.060 1.727
8 0.706 0.915 0.148 1.770
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.959 0.497 2.083
12 0.724 0.928 0.057 1.710
13 0.722 0.932 0.062 1.716
14 0.725 0.925 0.057 1.706
15 0.723 0.919 0.060 1.702
16 0.710 0.931 0.151 1.792
17 0.705 0.933 0.181 1.818
18 0.724 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.914 0.055 1.693
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.935 0.063 1.720
26 0.706 0.914 0.155 1.775
27 0.708 0.926 0.152 1.785
28 0.724 0.944 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.724 0.940 0.059 1.724
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.722 0.930 0.062 1.714
34 0.724 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.709 0.933 0.151 1.793
37 0.706 0.911 0.152 1.769
38 0.723 0.920 0.056 1.699
39 0.706 0.918 0.148 1.772
40 0.723 0.922 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.625 0.959 0.498 2.082
43 1.237 2.988 0.006 4.231
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.242 2.954 0.009 4.205
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.245 2.938 0.010 4.193
52 1.247 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.193
56 1.236 2.970 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.142 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.007 0.000 0.142
74 1.010 2.020 0.011 3.041
75 1.474 3.756 0.006 5.236
76 1.476 3.748 0.006 5.229
77 1.476 3.749 0.006 5.231
78 1.473 3.758 0.005 5.235
79 1.471 3.743 0.007 5.221
80 1.499 3.597 0.005 5.101
--------------------------------------------------
tot 61.80 110.44 5.03 177.28
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 788.409
User time (sec): 786.674
System time (sec): 1.736
Elapsed time (sec): 788.434
Maximum memory used (kb): 1600208.
Average memory used (kb): N/A
Minor page faults: 169666
Major page faults: 0
Voluntary context switches: 8456