./iterations/neb0_image07_iter57_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 20:57:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.33 2 2.36 3 2.36 23 2.36
5 0.858 0.541 0.438- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.851 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.344 0.661 0.517- 76 1.61 43 1.66 78 1.66 74 1.75 80 1.85
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 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 2.36 33 2.36 14 2.36 20 2.39
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.103 0.543 0.827- 48 1.66 36 2.34 16 2.35 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.693- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37
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 2.36 23 2.36 24 2.36
26 0.358 0.542 0.433- 43 1.65 27 2.36 6 2.37 38 2.39
27 0.609 0.539 0.308- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.603 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.350 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.563- 23 2.37 40 2.37 20 2.38 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 0.465 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.597 0.660 0.745- 77 1.60 75 1.60 56 1.63 74 1.72
43 0.369 0.596 0.515- 26 1.65 11 1.66
44 0.111 0.590 0.211- 59 1.01 6 1.68
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 0.365 0.589 0.047- 62 1.01 36 1.68
48 0.143 0.602 0.769- 63 0.99 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 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 0.264 0.594 0.106- 47 1.01
63 0.057 0.621 0.717- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.939 0.622 0.518- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 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 0.433 0.755 0.660- 79 0.96
74 0.445 0.688 0.648- 42 1.72 11 1.75
75 0.792 0.679 0.716- 42 1.60
76 0.299 0.680 0.379- 11 1.61
77 0.547 0.680 0.879- 42 1.60
78 0.139 0.667 0.566- 11 1.66
79 0.431 0.792 0.663- 73 0.96
80 0.565 0.687 0.490- 11 1.85
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)
0.849165100 0.307516920 0.063033860
0.849724490 0.385215400 0.444767170
0.099216860 0.307361490 0.192945210
0.099518340 0.383530660 0.318011410
0.857515630 0.540949140 0.437556780
0.104325370 0.538217580 0.307839170
0.851346170 0.458873010 0.065369920
0.845379920 0.229664420 0.442197120
0.100546530 0.458973140 0.194184210
0.095255450 0.228913940 0.313946040
0.343797300 0.661288600 0.517159200
0.849416750 0.307912130 0.564881020
0.850127210 0.384100960 0.939031120
0.099559860 0.309006650 0.694127390
0.100235620 0.387580530 0.811996820
0.850193960 0.537638950 0.948960140
0.103081050 0.542527360 0.826703040
0.851061410 0.463935660 0.562667530
0.845401190 0.228905910 0.942623170
0.100197470 0.466849330 0.693102410
0.095627220 0.230014850 0.814889090
0.349022250 0.307496100 0.062931490
0.349177700 0.386385880 0.445081470
0.598921210 0.307659460 0.192950330
0.599519530 0.383853670 0.318365990
0.357571240 0.541524300 0.432758520
0.608937970 0.538620450 0.307921580
0.351556180 0.458312950 0.067846270
0.345301110 0.229735430 0.442008680
0.602883230 0.459281700 0.194136260
0.595367330 0.229182710 0.313994350
0.348930380 0.308411430 0.564131560
0.349745570 0.384140480 0.939686390
0.598855900 0.308256710 0.693579750
0.599490120 0.386256450 0.812393720
0.350353500 0.536309330 0.952643500
0.597903280 0.539462780 0.824640370
0.349621100 0.465312180 0.562667490
0.345535590 0.228883950 0.942764440
0.599945230 0.464521250 0.691857010
0.595356180 0.229579060 0.814679100
0.596793160 0.659678690 0.744761490
0.368511430 0.596067080 0.515323620
0.111154120 0.589782990 0.210512550
0.334591750 0.178293330 0.540760600
0.084249010 0.177168320 0.216056000
0.364780230 0.588715050 0.047288090
0.142836270 0.601939240 0.768876780
0.334333900 0.177288160 0.041012760
0.084533700 0.179241860 0.714281890
0.862602330 0.591884420 0.533484750
0.614971770 0.590868080 0.212331070
0.834310040 0.178255770 0.541009140
0.584535960 0.177505680 0.215911890
0.860763560 0.589887750 0.044567560
0.597627000 0.595253090 0.745337670
0.834440740 0.177300510 0.040859760
0.584513260 0.178645490 0.714580050
0.011323880 0.593178480 0.150184560
0.933428420 0.175117260 0.601298850
0.183128050 0.173718870 0.155791050
0.263701560 0.593990300 0.105568720
0.057049250 0.620663070 0.717046580
0.933356280 0.173829870 0.101081760
0.183931860 0.175647780 0.654348670
0.938971590 0.622407610 0.517676680
0.513541070 0.594141260 0.152978910
0.433686140 0.174796710 0.600919250
0.683452910 0.174054430 0.155676900
0.761314360 0.594352110 0.104907650
0.433264100 0.173900800 0.101250690
0.683752360 0.175292440 0.654420230
0.433334870 0.754536460 0.659719120
0.445287190 0.687959740 0.647518100
0.791615630 0.679009940 0.715796920
0.299405480 0.680406170 0.378604680
0.546614680 0.680382200 0.879363480
0.139128190 0.667237870 0.566238160
0.431083600 0.792499300 0.663449410
0.565435540 0.687373210 0.490425170
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)
0.84916510 0.30751692 0.06303386
0.84972449 0.38521540 0.44476717
0.09921686 0.30736149 0.19294521
0.09951834 0.38353066 0.31801141
0.85751563 0.54094914 0.43755678
0.10432537 0.53821758 0.30783917
0.85134617 0.45887301 0.06536992
0.84537992 0.22966442 0.44219712
0.10054653 0.45897314 0.19418421
0.09525545 0.22891394 0.31394604
0.34379730 0.66128860 0.51715920
0.84941675 0.30791213 0.56488102
0.85012721 0.38410096 0.93903112
0.09955986 0.30900665 0.69412739
0.10023562 0.38758053 0.81199682
0.85019396 0.53763895 0.94896014
0.10308105 0.54252736 0.82670304
0.85106141 0.46393566 0.56266753
0.84540119 0.22890591 0.94262317
0.10019747 0.46684933 0.69310241
0.09562722 0.23001485 0.81488909
0.34902225 0.30749610 0.06293149
0.34917770 0.38638588 0.44508147
0.59892121 0.30765946 0.19295033
0.59951953 0.38385367 0.31836599
0.35757124 0.54152430 0.43275852
0.60893797 0.53862045 0.30792158
0.35155618 0.45831295 0.06784627
0.34530111 0.22973543 0.44200868
0.60288323 0.45928170 0.19413626
0.59536733 0.22918271 0.31399435
0.34893038 0.30841143 0.56413156
0.34974557 0.38414048 0.93968639
0.59885590 0.30825671 0.69357975
0.59949012 0.38625645 0.81239372
0.35035350 0.53630933 0.95264350
0.59790328 0.53946278 0.82464037
0.34962110 0.46531218 0.56266749
0.34553559 0.22888395 0.94276444
0.59994523 0.46452125 0.69185701
0.59535618 0.22957906 0.81467910
0.59679316 0.65967869 0.74476149
0.36851143 0.59606708 0.51532362
0.11115412 0.58978299 0.21051255
0.33459175 0.17829333 0.54076060
0.08424901 0.17716832 0.21605600
0.36478023 0.58871505 0.04728809
0.14283627 0.60193924 0.76887678
0.33433390 0.17728816 0.04101276
0.08453370 0.17924186 0.71428189
0.86260233 0.59188442 0.53348475
0.61497177 0.59086808 0.21233107
0.83431004 0.17825577 0.54100914
0.58453596 0.17750568 0.21591189
0.86076356 0.58988775 0.04456756
0.59762700 0.59525309 0.74533767
0.83444074 0.17730051 0.04085976
0.58451326 0.17864549 0.71458005
0.01132388 0.59317848 0.15018456
0.93342842 0.17511726 0.60129885
0.18312805 0.17371887 0.15579105
0.26370156 0.59399030 0.10556872
0.05704925 0.62066307 0.71704658
0.93335628 0.17382987 0.10108176
0.18393186 0.17564778 0.65434867
0.93897159 0.62240761 0.51767668
0.51354107 0.59414126 0.15297891
0.43368614 0.17479671 0.60091925
0.68345291 0.17405443 0.15567690
0.76131436 0.59435211 0.10490765
0.43326410 0.17390080 0.10125069
0.68375236 0.17529244 0.65442023
0.43333487 0.75453646 0.65971912
0.44528719 0.68795974 0.64751810
0.79161563 0.67900994 0.71579692
0.29940548 0.68040617 0.37860468
0.54661468 0.68038220 0.87936348
0.13912819 0.66723787 0.56623816
0.43108360 0.79249930 0.66344941
0.56543554 0.68737321 0.49042517
position of ions in cartesian coordinates (Angst):
6.50723708 7.78823502 0.68311433
6.51152374 9.75604226 4.82005746
0.76030872 7.78429857 2.09099741
0.76261899 9.71337420 3.44637233
6.57122802 13.70018611 4.74191659
0.79945574 13.63100607 3.33613312
6.52395084 11.62150963 0.70843082
6.47823086 5.81652703 4.79220516
0.77049811 11.62404554 2.10442477
0.72995204 5.79752023 3.40231486
2.63455309 16.74792734 5.60458871
6.50916550 7.79824419 6.12176248
6.51460982 9.72781773 10.17652440
0.76293716 7.82596422 7.52243900
0.76811558 9.81594202 8.79982066
6.51512133 13.61635158 10.28412777
0.78992039 13.74015642 8.95919579
6.52176869 11.74972731 6.09777432
6.47839386 5.79731686 10.21545238
0.76782323 11.82351950 7.51133102
0.73280095 5.82540209 8.83116494
2.67459240 7.78770773 0.68200492
2.67578363 9.78568607 4.82346361
4.58959312 7.79184502 2.09105289
4.59417811 9.72155482 3.45021501
2.74010417 13.71475273 4.68991660
4.66635256 13.64120924 3.33702622
2.69401016 11.60732543 0.73526767
2.64607694 5.81832545 4.79016299
4.61995448 11.63186019 2.10390513
4.56235939 5.80432715 3.40283841
2.67388839 7.81088956 6.11364039
2.68013528 9.72881862 10.18362573
4.58909265 7.80697109 7.51650408
4.59395274 9.78240810 8.80412197
2.68479391 13.58267735 10.32404530
4.58179262 13.66254226 8.93684210
2.67918145 11.78458933 6.09777388
2.64787378 5.79676069 10.21698336
4.59744029 11.76455808 7.49783430
4.56227394 5.81436519 8.82888922
4.57328566 16.70715444 8.07117391
2.82393994 15.09611408 5.58469605
0.85178514 14.93696196 2.28137924
2.56401004 4.51549253 5.86036322
0.64560859 4.48700031 2.34145505
2.79534738 14.90991510 0.51247333
1.09456862 15.24483358 8.33251757
2.56203411 4.49003540 0.44446594
0.64779020 4.53951519 7.74085856
6.61020792 14.99018320 5.78151294
4.71259017 14.96444317 2.30108701
6.39340127 4.51454128 5.86305671
4.47935752 4.49554435 2.33989329
6.59611724 14.93961513 0.48299024
4.57967546 15.07549881 8.07741812
6.39440283 4.49034818 0.44280784
4.47918356 4.52441141 7.74408979
0.08677602 15.02295682 1.62758912
7.15295533 4.43505475 6.51643198
1.40332856 4.39963885 1.68834811
2.02077142 15.04351714 1.14407567
0.43717411 15.71903704 7.77082022
7.15240251 4.40245005 1.09544931
1.40948824 4.44849081 7.09134667
7.19543319 15.76321961 5.61019678
3.93531657 15.04734038 1.65787222
3.32338026 4.42693644 6.51231815
5.23736799 4.40813731 1.68711104
5.83402807 15.05268041 1.13691148
3.32014612 4.40424644 1.09728005
5.23966271 4.43949139 7.09212218
3.32068844 19.10954129 7.14954763
3.41228027 17.42340597 7.01732200
6.06622973 17.19674154 7.75727733
2.29437413 17.23210274 4.10303735
4.18876295 17.23149567 9.52989067
1.06615323 16.89859974 6.13647016
3.30343674 20.07099577 7.18997375
4.33298909 17.40855139 5.31486508
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2359
Maximum index for augmentation-charges 4216 (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) : 0.2100772E+04 (-0.1160167E+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 = 23567.00859335
-Hartree energ DENC = -37745.45165940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01175957
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01747934
eigenvalues EBANDS = -530.90110638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.77241937 eV
energy without entropy = 2100.75494004 energy(sigma->0) = 2100.76659293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238695E+04 (-0.2145997E+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 = 23567.00859335
-Hartree energ DENC = -37745.45165940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01175957
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01508284
eigenvalues EBANDS = -2769.59405371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.92292447 eV
energy without entropy = -137.93800730 energy(sigma->0) = -137.92795208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3264325E+03 (-0.3216278E+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 = 23567.00859335
-Hartree energ DENC = -37745.45165940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01175957
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02894744
eigenvalues EBANDS = -3095.98254819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.35544922 eV
energy without entropy = -464.32650178 energy(sigma->0) = -464.34580007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1301803E+02 (-0.1296832E+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 = 23567.00859335
-Hartree energ DENC = -37745.45165940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01175957
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02852997
eigenvalues EBANDS = -3109.00099134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.37347489 eV
energy without entropy = -477.34494493 energy(sigma->0) = -477.36396491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4818029E+00 (-0.4815511E+00)
number of electron 326.0000038 magnetization
augmentation part 12.2182837 magnetization
Broyden mixing:
rms(total) = 0.42748E+01 rms(broyden)= 0.42714E+01
rms(prec ) = 0.44707E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -37745.45165940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01175957
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02857545
eigenvalues EBANDS = -3109.48274873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.85527777 eV
energy without entropy = -477.82670232 energy(sigma->0) = -477.84575262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2926414E+02 (-0.1470039E+02)
number of electron 326.0000020 magnetization
augmentation part 9.3747359 magnetization
Broyden mixing:
rms(total) = 0.27098E+01 rms(broyden)= 0.27075E+01
rms(prec ) = 0.27654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38154.13380348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44256478
PAW double counting = 19870.17306478 -19201.25740870
entropy T*S EENTRO = 0.03336338
eigenvalues EBANDS = -2691.73938293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.59113461 eV
energy without entropy = -448.62449799 energy(sigma->0) = -448.60225574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2678864E+01 (-0.2620554E+01)
number of electron 326.0000025 magnetization
augmentation part 8.8623771 magnetization
Broyden mixing:
rms(total) = 0.12508E+01 rms(broyden)= 0.12505E+01
rms(prec ) = 0.12778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38197.66226458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26858523
PAW double counting = 26747.96233917 -26078.94671349
entropy T*S EENTRO = -0.03185918
eigenvalues EBANDS = -2649.39282513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91227043 eV
energy without entropy = -445.88041125 energy(sigma->0) = -445.90165070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3379415E+00 (-0.5486156E+00)
number of electron 326.0000037 magnetization
augmentation part 9.3234405 magnetization
Broyden mixing:
rms(total) = 0.64638E+00 rms(broyden)= 0.64498E+00
rms(prec ) = 0.69376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
1.9531 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38201.48807594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.88964112
PAW double counting = 30700.07565392 -30030.28098215
entropy T*S EENTRO = -0.06735578
eigenvalues EBANDS = -2647.59367762
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57432889 eV
energy without entropy = -445.50697311 energy(sigma->0) = -445.55187696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1232206E+01 (-0.1509318E+01)
number of electron 326.0000019 magnetization
augmentation part 9.0349698 magnetization
Broyden mixing:
rms(total) = 0.62238E+00 rms(broyden)= 0.61951E+00
rms(prec ) = 0.68926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
2.1336 0.8926 0.8926 0.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38248.63724526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38858396
PAW double counting = 33869.32914997 -33200.11277379
entropy T*S EENTRO = 0.00504934
eigenvalues EBANDS = -2605.66976671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.80653493 eV
energy without entropy = -446.81158427 energy(sigma->0) = -446.80821804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9714240E+00 (-0.1012991E+00)
number of electron 326.0000017 magnetization
augmentation part 9.0091007 magnetization
Broyden mixing:
rms(total) = 0.50819E+00 rms(broyden)= 0.50799E+00
rms(prec ) = 0.56854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
2.2797 1.0486 1.0486 0.7341 0.7341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38254.68624151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82849125
PAW double counting = 34347.68693766 -33678.34512984
entropy T*S EENTRO = 0.00717916
eigenvalues EBANDS = -2599.21681519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83511090 eV
energy without entropy = -445.84229006 energy(sigma->0) = -445.83750395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.1561518E+00 (-0.6189803E+00)
number of electron 326.0000045 magnetization
augmentation part 9.4589265 magnetization
Broyden mixing:
rms(total) = 0.76266E+00 rms(broyden)= 0.75597E+00
rms(prec ) = 0.86345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
2.4318 1.0196 1.0196 0.9541 0.5388 0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38256.98785494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81925048
PAW double counting = 34413.94996751 -33744.25059113
entropy T*S EENTRO = -0.01284232
eigenvalues EBANDS = -2597.08735626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67895909 eV
energy without entropy = -445.66611678 energy(sigma->0) = -445.67467832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1434512E+00 (-0.3648009E+00)
number of electron 326.0000021 magnetization
augmentation part 9.0859787 magnetization
Broyden mixing:
rms(total) = 0.36092E+00 rms(broyden)= 0.35196E+00
rms(prec ) = 0.40663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
2.5278 1.2118 1.0019 1.0019 0.5645 0.5645 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38262.90855171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56354000
PAW double counting = 34734.61058632 -34065.07993552
entropy T*S EENTRO = 0.00533138
eigenvalues EBANDS = -2591.61694588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53550785 eV
energy without entropy = -445.54083923 energy(sigma->0) = -445.53728498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.9383278E-01 (-0.1260738E-01)
number of electron 326.0000024 magnetization
augmentation part 9.1197908 magnetization
Broyden mixing:
rms(total) = 0.17447E+00 rms(broyden)= 0.17446E+00
rms(prec ) = 0.19929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0270
2.5178 1.6007 0.9749 0.9749 0.6522 0.6522 0.4216 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38265.08996803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66463282
PAW double counting = 34751.13906582 -34081.57308023
entropy T*S EENTRO = -0.02474809
eigenvalues EBANDS = -2589.44804491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44167507 eV
energy without entropy = -445.41692698 energy(sigma->0) = -445.43342570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6432962E-02 (-0.2781393E-02)
number of electron 326.0000024 magnetization
augmentation part 9.1288957 magnetization
Broyden mixing:
rms(total) = 0.15833E+00 rms(broyden)= 0.15832E+00
rms(prec ) = 0.18193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
2.5565 1.8296 0.9841 0.9841 0.7972 0.7972 0.4851 0.4851 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38265.10776191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67646434
PAW double counting = 34685.47983792 -34015.87368784
entropy T*S EENTRO = -0.02218345
eigenvalues EBANDS = -2589.47837872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43524210 eV
energy without entropy = -445.41305865 energy(sigma->0) = -445.42784762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8473591E-02 (-0.6598548E-03)
number of electron 326.0000025 magnetization
augmentation part 9.1348869 magnetization
Broyden mixing:
rms(total) = 0.13068E+00 rms(broyden)= 0.13066E+00
rms(prec ) = 0.15055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
2.5396 2.5396 1.0520 1.0520 0.8201 0.8201 0.7667 0.5211 0.5211 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38265.50040393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70205153
PAW double counting = 34638.82987615 -33969.20463635
entropy T*S EENTRO = -0.02012581
eigenvalues EBANDS = -2589.12399768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42676851 eV
energy without entropy = -445.40664271 energy(sigma->0) = -445.42005991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.1246453E-01 (-0.9960133E-03)
number of electron 326.0000027 magnetization
augmentation part 9.1672689 magnetization
Broyden mixing:
rms(total) = 0.44864E-01 rms(broyden)= 0.44174E-01
rms(prec ) = 0.51673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
2.7858 2.3515 1.1274 1.1274 1.0261 1.0261 0.7205 0.7205 0.5093 0.5093
0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38265.59856600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68139115
PAW double counting = 34544.43667783 -33874.77319311
entropy T*S EENTRO = -0.02968890
eigenvalues EBANDS = -2589.02139252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41430399 eV
energy without entropy = -445.38461509 energy(sigma->0) = -445.40440769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3400590E-02 (-0.5235621E-03)
number of electron 326.0000027 magnetization
augmentation part 9.1799811 magnetization
Broyden mixing:
rms(total) = 0.21122E-01 rms(broyden)= 0.20832E-01
rms(prec ) = 0.24497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0628
2.8365 2.3673 1.3427 0.9994 0.9994 1.0252 0.7459 0.7459 0.5091 0.5091
0.4097 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38265.99321540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69709425
PAW double counting = 34550.60733717 -33880.94296529
entropy T*S EENTRO = -0.03433224
eigenvalues EBANDS = -2588.64209064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41770458 eV
energy without entropy = -445.38337234 energy(sigma->0) = -445.40626050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1585941E-02 (-0.8328704E-04)
number of electron 326.0000027 magnetization
augmentation part 9.1857077 magnetization
Broyden mixing:
rms(total) = 0.10678E-01 rms(broyden)= 0.10417E-01
rms(prec ) = 0.11971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.8741 2.1164 2.1164 0.8929 0.9073 0.9073 0.8088 0.8088 0.7721 0.7721
0.5114 0.5114 0.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38266.28557233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70691664
PAW double counting = 34555.81740866 -33886.15628784
entropy T*S EENTRO = -0.03820920
eigenvalues EBANDS = -2588.35401401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41929052 eV
energy without entropy = -445.38108132 energy(sigma->0) = -445.40655412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1728624E-02 (-0.3345087E-04)
number of electron 326.0000027 magnetization
augmentation part 9.1856583 magnetization
Broyden mixing:
rms(total) = 0.64303E-02 rms(broyden)= 0.64074E-02
rms(prec ) = 0.76464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
3.0813 2.2195 2.2195 1.1653 1.0923 1.0923 1.0516 1.0516 0.7281 0.7281
0.5104 0.5104 0.4206 0.5790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38266.63036563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72472560
PAW double counting = 34570.67449439 -33901.02185643
entropy T*S EENTRO = -0.03834141
eigenvalues EBANDS = -2588.02014322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42101914 eV
energy without entropy = -445.38267773 energy(sigma->0) = -445.40823867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1780438E-02 (-0.3623834E-04)
number of electron 326.0000028 magnetization
augmentation part 9.1856608 magnetization
Broyden mixing:
rms(total) = 0.47428E-02 rms(broyden)= 0.47270E-02
rms(prec ) = 0.57711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
3.5518 2.4310 1.9416 1.9416 0.9713 0.9713 1.0105 1.0105 0.5104 0.5104
0.7148 0.7148 0.8180 0.4201 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38266.94700149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74397747
PAW double counting = 34582.57308918 -33912.92794523
entropy T*S EENTRO = -0.03880598
eigenvalues EBANDS = -2587.71658109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42279958 eV
energy without entropy = -445.38399360 energy(sigma->0) = -445.40986426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1589319E-02 (-0.2643965E-04)
number of electron 326.0000028 magnetization
augmentation part 9.1864922 magnetization
Broyden mixing:
rms(total) = 0.84506E-02 rms(broyden)= 0.84354E-02
rms(prec ) = 0.98489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
3.4789 2.4545 2.2081 2.2081 1.0616 1.0616 1.0920 1.0920 0.8515 0.8515
0.7351 0.7351 0.5105 0.5105 0.4202 0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38267.15282728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75677231
PAW double counting = 34591.62233867 -33921.98258599
entropy T*S EENTRO = -0.03973492
eigenvalues EBANDS = -2587.51881926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42438890 eV
energy without entropy = -445.38465399 energy(sigma->0) = -445.41114393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4491202E-03 (-0.1155749E-04)
number of electron 326.0000028 magnetization
augmentation part 9.1858036 magnetization
Broyden mixing:
rms(total) = 0.49697E-02 rms(broyden)= 0.49615E-02
rms(prec ) = 0.58251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
3.6946 2.4607 2.4607 1.7647 1.7647 0.9592 0.9592 0.9698 0.9698 0.5105
0.5105 0.7276 0.7276 0.7909 0.7909 0.4201 0.6130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38267.09661895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75694717
PAW double counting = 34593.39889906 -33923.76026664
entropy T*S EENTRO = -0.03890551
eigenvalues EBANDS = -2587.57536070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42483802 eV
energy without entropy = -445.38593251 energy(sigma->0) = -445.41186952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3596632E-03 (-0.2861598E-05)
number of electron 326.0000028 magnetization
augmentation part 9.1859135 magnetization
Broyden mixing:
rms(total) = 0.50228E-02 rms(broyden)= 0.50227E-02
rms(prec ) = 0.58779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
5.4659 2.8390 2.2771 1.9943 1.9943 0.9864 0.9864 1.0521 1.0521 0.9829
0.9829 0.5105 0.5105 0.7285 0.7285 0.4201 0.6625 0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38267.03387033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75723486
PAW double counting = 34593.99636646 -33924.35929962
entropy T*S EENTRO = -0.03900177
eigenvalues EBANDS = -2587.63709485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42519768 eV
energy without entropy = -445.38619592 energy(sigma->0) = -445.41219710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2767821E-03 (-0.5509643E-05)
number of electron 326.0000028 magnetization
augmentation part 9.1855387 magnetization
Broyden mixing:
rms(total) = 0.36562E-02 rms(broyden)= 0.36543E-02
rms(prec ) = 0.42766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
5.7223 2.8914 2.4346 1.9957 1.9957 0.9870 0.9870 1.0211 1.0211 1.0019
1.0019 0.5105 0.5105 0.7273 0.7273 0.7230 0.7230 0.4201 0.5984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38266.93741224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75721204
PAW double counting = 34593.16722832 -33923.53131188
entropy T*S EENTRO = -0.03873078
eigenvalues EBANDS = -2587.73292748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42547447 eV
energy without entropy = -445.38674368 energy(sigma->0) = -445.41256420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4008777E-04 (-0.9841832E-06)
number of electron 326.0000028 magnetization
augmentation part 9.1848649 magnetization
Broyden mixing:
rms(total) = 0.17576E-02 rms(broyden)= 0.17444E-02
rms(prec ) = 0.20497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
5.8181 2.8249 2.3199 2.0958 2.0958 0.9376 0.9376 0.9769 0.9769 1.0415
1.0415 0.9299 0.9299 0.5105 0.5105 0.7291 0.7291 0.4201 0.6883 0.6247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38266.88144775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75633032
PAW double counting = 34593.07322603 -33923.43696150
entropy T*S EENTRO = -0.03829975
eigenvalues EBANDS = -2587.78882946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42551455 eV
energy without entropy = -445.38721481 energy(sigma->0) = -445.41274797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2014032E-04 (-0.2934572E-06)
number of electron 326.0000028 magnetization
augmentation part 9.1848182 magnetization
Broyden mixing:
rms(total) = 0.16010E-02 rms(broyden)= 0.16001E-02
rms(prec ) = 0.18720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
6.3939 2.7939 2.5387 2.5387 2.2461 1.3967 1.3967 1.0278 1.0278 1.0514
1.0514 0.5105 0.5105 0.9394 0.9394 0.7261 0.7261 0.4201 0.7649 0.7649
0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38266.84116005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75520896
PAW double counting = 34592.22418662 -33922.58719233
entropy T*S EENTRO = -0.03827626
eigenvalues EBANDS = -2587.82876919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42553469 eV
energy without entropy = -445.38725843 energy(sigma->0) = -445.41277594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.6995042E-04 (-0.1142102E-05)
number of electron 326.0000028 magnetization
augmentation part 9.1851183 magnetization
Broyden mixing:
rms(total) = 0.16730E-02 rms(broyden)= 0.16729E-02
rms(prec ) = 0.19333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
6.7154 3.0648 2.5374 2.5374 2.2827 1.3989 1.3989 0.9843 0.9843 0.9521
0.9521 1.0104 1.0104 0.5105 0.5105 0.7283 0.7283 0.4201 0.8030 0.8030
0.6156 0.7204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38266.68716127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75130118
PAW double counting = 34590.71689166 -33921.07768705
entropy T*S EENTRO = -0.03828638
eigenvalues EBANDS = -2587.98113035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42560465 eV
energy without entropy = -445.38731827 energy(sigma->0) = -445.41284252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7035178E-05 (-0.1786570E-06)
number of electron 326.0000028 magnetization
augmentation part 9.1851183 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.00859335
-Hartree energ DENC = -38266.67362277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75135659
PAW double counting = 34590.77822307 -33921.13920483
entropy T*S EENTRO = -0.03815518
eigenvalues EBANDS = -2587.99467611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42561168 eV
energy without entropy = -445.38745650 energy(sigma->0) = -445.41289329
--------------------------------------------------------------------------------------------------------
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 -89.8871 7 -89.5964 8 -90.0865 9 -89.6000 10 -90.0790
11 -90.4389 12 -89.7085 13 -89.7451 14 -89.7246 15 -89.8062
16 -89.8344 17 -89.8100 18 -89.7248 19 -90.0780 20 -89.7461
21 -90.0894 22 -89.7386 23 -89.7930 24 -89.7479 25 -89.7430
26 -89.9426 27 -89.8713 28 -89.5669 29 -90.0935 30 -89.5917
31 -90.0794 32 -89.7230 33 -89.7470 34 -89.7185 35 -89.7961
36 -89.7774 37 -89.9821 38 -89.7454 39 -90.0731 40 -89.7592
41 -90.0863 42 -90.5920 43 -76.3003 44 -76.6348 45 -76.8749
46 -76.8714 47 -76.5892 48 -76.3375 49 -76.8700 50 -76.8755
51 -76.4476 52 -76.6324 53 -76.8636 54 -76.8707 55 -76.6363
56 -76.6077 57 -76.8745 58 -76.8668 59 -39.8345 60 -40.1791
61 -40.2069 62 -39.8111 63 -40.0361 64 -40.2096 65 -40.1832
66 -40.1904 67 -39.7806 68 -40.1901 69 -40.2061 70 -39.8136
71 -40.2062 72 -40.1758 73 -38.2504 74 -69.2046 75 -80.8042
76 -79.9444 77 -80.6414 78 -80.2392 79 -78.2059 80 -80.2759
E-fermi : -0.7744 XC(G=0): -5.5308 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.2201 -0.00000
201 3.2712 -0.00000
202 3.2920 -0.00000
203 3.3010 -0.00000
204 3.3262 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.6477 2.00000
3 -24.6360 2.00000
4 -24.0280 2.00000
5 -23.6258 2.00000
6 -22.5509 2.00000
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21 -20.4445 2.00000
22 -20.2818 2.00000
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24 -11.7224 2.00000
25 -11.7124 2.00000
26 -11.0998 2.00000
27 -11.0741 2.00000
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31 -10.7013 2.00000
32 -10.6265 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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29706.26280-35396.89623 29257.57610 107.57529 36.42445 84.49268
Hartree 34096.32924-29041.17960 33211.18847 42.25807 43.26961 67.37910
E(xc) -1327.96046 -1329.55421 -1327.36546 0.28604 -0.06301 -0.00532
Local -68057.77485 60169.53870-66694.04499 -149.78609 -85.25657 -156.66577
n-local 894.43629 906.33504 909.47527 -0.78670 -0.14571 1.57473
augment -23.36051 -20.28311 -24.18849 -0.28245 0.19426 1.04425
Kinetic 4562.73060 4546.97288 4504.99929 -1.10867 5.14478 1.02591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7802386 -20.5098632 -17.8031623 -1.8445064 -0.4321826 -1.1544200
in kB -3.6413811 -15.6235358 -13.5616870 -1.4050660 -0.3292182 -0.8793877
external PRESSURE = -10.9422013 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.825E+00 0.466E+01 -.683E-04 0.117E-02 0.739E-04
0.543E+01 -.495E+02 -.671E+01 -.532E+01 0.417E+02 0.640E+01 -.121E+00 0.759E+01 0.308E+00 -.596E-03 0.463E-02 0.767E-03
0.605E+02 -.563E+03 -.107E+03 -.681E+02 0.577E+03 0.110E+03 0.745E+01 -.139E+02 -.283E+01 -.624E-02 -.382E-02 0.464E-02
-.223E+03 -.796E+03 -.708E+02 0.266E+03 0.812E+03 0.613E+02 -.431E+02 -.164E+02 0.958E+01 0.143E-01 -.125E-01 0.923E-02
0.895E+02 -.811E+03 0.361E+03 -.988E+02 0.826E+03 -.403E+03 0.924E+01 -.149E+02 0.422E+02 -.961E-02 -.121E-01 -.150E-01
0.419E+02 -.800E+03 -.330E+03 -.540E+02 0.817E+03 0.373E+03 0.122E+02 -.170E+02 -.433E+02 0.577E-02 -.114E-01 0.208E-01
0.213E+03 -.742E+03 -.122E+02 -.247E+03 0.750E+03 0.246E+02 0.338E+02 -.819E+01 -.124E+02 -.146E-01 -.161E-01 -.791E-02
0.222E+02 -.821E+03 -.395E+02 -.231E+02 0.870E+03 0.415E+02 0.855E+00 -.492E+02 -.202E+01 -.167E-02 0.186E-01 0.249E-02
-.240E+03 -.794E+03 0.252E+03 0.265E+03 0.805E+03 -.262E+03 -.244E+02 -.117E+02 0.923E+01 0.152E-01 -.980E-02 -.371E-01
-----------------------------------------------------------------------------------------------
-.632E+02 0.574E+02 0.323E+02 -.568E-13 0.341E-12 -.568E-13 0.632E+02 -.571E+02 -.322E+02 0.244E-02 -.256E+00 -.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50724 7.78824 0.68311 0.002284 0.017657 0.004724
6.51152 9.75604 4.82006 -0.002394 0.005523 0.001894
0.76031 7.78430 2.09100 0.001407 0.012096 0.012302
0.76262 9.71337 3.44637 -0.004669 0.010797 0.024310
6.57123 13.70019 4.74192 0.008225 0.020785 0.051687
0.79946 13.63101 3.33613 0.080059 0.030512 -0.024424
6.52395 11.62151 0.70843 0.014836 0.005865 -0.037371
6.47823 5.81653 4.79221 0.001461 -0.007765 -0.000826
0.77050 11.62405 2.10442 0.000146 -0.037159 -0.028305
0.72995 5.79752 3.40231 0.003325 -0.000444 -0.000513
2.63455 16.74793 5.60459 0.197587 0.142688 -0.118242
6.50917 7.79824 6.12176 0.005107 0.002437 0.007826
6.51461 9.72782 10.17652 0.007954 0.009238 -0.016515
0.76294 7.82596 7.52244 0.003803 -0.000405 -0.011545
0.76812 9.81594 8.79982 -0.007418 -0.017704 0.004661
6.51512 13.61635 10.28413 0.006191 0.046792 0.039075
0.78992 13.74016 8.95920 0.100044 0.111562 -0.107226
6.52177 11.74973 6.09777 -0.011481 -0.004408 -0.001807
6.47839 5.79732 10.21545 0.002845 -0.001943 0.001402
0.76782 11.82352 7.51133 -0.013132 -0.045111 0.028376
0.73280 5.82540 8.83116 0.002492 0.004220 -0.003040
2.67459 7.78771 0.68200 0.003118 -0.006239 0.007669
2.67578 9.78569 4.82346 0.011349 -0.048386 -0.037675
4.58959 7.79185 2.09105 0.004837 0.017544 0.016350
4.59418 9.72155 3.45022 0.017748 0.006741 0.010109
2.74010 13.71475 4.68992 0.020195 0.242276 0.184637
4.66635 13.64121 3.33703 -0.036380 0.071223 0.007733
2.69401 11.60733 0.73527 0.025960 -0.027242 0.027356
2.64608 5.81833 4.79016 -0.000208 0.007730 -0.000160
4.61995 11.63186 2.10391 0.028454 -0.021196 -0.002881
4.56236 5.80433 3.40284 -0.000595 0.001242 -0.003148
2.67389 7.81089 6.11364 0.002645 -0.009515 0.011762
2.68014 9.72882 10.18363 -0.000708 -0.002890 -0.021694
4.58909 7.80697 7.51650 0.000443 0.003719 -0.009571
4.59395 9.78241 8.80412 0.016679 -0.010505 0.017997
2.68479 13.58268 10.32405 0.067343 0.041210 0.050158
4.58179 13.66254 8.93684 0.044479 0.120077 -0.073126
2.67918 11.78459 6.09777 0.004911 0.035949 -0.001571
2.64787 5.79676 10.21698 -0.000585 -0.012937 -0.001423
4.59744 11.76456 7.49783 0.010170 0.009031 0.027116
4.56227 5.81437 8.82889 -0.001557 -0.005811 0.002256
4.57329 16.70715 8.07117 -0.084099 0.199973 0.057066
2.82394 15.09611 5.58470 0.000832 -0.016540 -0.211362
0.85179 14.93696 2.28138 -0.014743 -0.038070 0.024582
2.56401 4.51549 5.86036 -0.006468 0.026668 0.003562
0.64561 4.48700 2.34146 0.000318 0.013535 0.005186
2.79535 14.90992 0.51247 0.026225 -0.026598 0.018763
1.09457 15.24483 8.33252 -0.490678 -0.132568 -0.221950
2.56203 4.49004 0.44447 -0.002110 0.004794 -0.001813
0.64779 4.53952 7.74086 -0.001757 0.015793 0.004997
6.61021 14.99018 5.78151 0.152719 0.083180 -0.015626
4.71259 14.96444 2.30109 0.022018 -0.068611 0.022586
6.39340 4.51454 5.86306 -0.000376 0.006170 -0.001651
4.47936 4.49554 2.33989 -0.000592 0.010177 0.006460
6.59612 14.93962 0.48299 0.015666 -0.007101 -0.028977
4.57968 15.07550 8.07742 0.004671 0.010365 0.059615
6.39440 4.49035 0.44281 0.000560 0.007941 -0.006013
4.47918 4.52441 7.74409 -0.000154 0.004912 0.003688
0.08678 15.02296 1.62759 -0.031630 0.029685 -0.025061
7.15296 4.43505 6.51643 0.004380 -0.007023 0.002782
1.40333 4.39964 1.68835 0.003901 -0.003700 0.000678
2.02077 15.04352 1.14408 -0.024760 0.021457 0.026157
0.43717 15.71904 7.77082 0.331857 -0.093902 0.202678
7.15240 4.40245 1.09545 0.002653 -0.006557 0.001684
1.40949 4.44849 7.09135 0.004233 0.001224 -0.000305
7.19543 15.76322 5.61020 -0.103961 -0.037454 0.004563
3.93532 15.04734 1.65787 0.004957 0.022054 -0.013981
3.32338 4.42694 6.51232 0.006588 0.005181 0.002263
5.23737 4.40814 1.68711 0.002265 -0.007198 -0.001399
5.83403 15.05268 1.13691 -0.025306 0.014292 0.022700
3.32015 4.40425 1.09728 0.003244 -0.006690 0.001750
5.23966 4.43949 7.09212 0.005276 -0.007241 -0.001196
3.32069 19.10954 7.14955 -0.007717 -0.173193 0.002726
3.41228 17.42341 7.01732 -0.135914 -0.037566 0.376952
6.06623 17.19674 7.75728 -0.230067 -0.089624 0.047491
2.29437 17.23210 4.10304 -0.096794 -0.025244 0.000182
4.18876 17.23150 9.52989 0.105962 -0.104475 0.026748
1.06615 16.89860 6.13647 -0.042304 -0.092797 -0.068154
3.30344 20.07100 7.18997 -0.025919 0.316457 0.035248
4.33299 17.40855 5.31487 0.010055 -0.528963 -0.401951
-----------------------------------------------------------------------------------
total drift: 0.037325 0.042838 0.055387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4256116802 eV
energy without entropy= -445.3874564997 energy(sigma->0) = -445.41289329
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.706 0.922 0.163 1.791
6 0.710 0.924 0.153 1.787
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.148 1.771
11 0.597 0.897 0.467 1.961
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.922 0.057 1.704
15 0.724 0.918 0.060 1.701
16 0.711 0.926 0.152 1.789
17 0.706 0.923 0.163 1.793
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.771
20 0.727 0.912 0.054 1.693
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.923 0.060 1.707
24 0.724 0.924 0.057 1.705
25 0.723 0.930 0.062 1.716
26 0.704 0.913 0.168 1.786
27 0.712 0.922 0.152 1.785
28 0.726 0.944 0.060 1.730
29 0.706 0.914 0.148 1.768
30 0.726 0.940 0.059 1.725
31 0.706 0.916 0.148 1.771
32 0.725 0.923 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.922 0.060 1.706
36 0.710 0.935 0.154 1.799
37 0.704 0.916 0.165 1.785
38 0.725 0.919 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.627 0.948 0.480 2.055
43 1.237 2.962 0.005 4.204
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.249 2.927 0.010 4.186
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.938 0.010 4.193
52 1.248 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.971 0.005 4.212
57 1.247 2.931 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 0.145 0.005 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
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 0.145
74 1.033 2.008 0.008 3.049
75 1.474 3.747 0.006 5.227
76 1.474 3.751 0.006 5.230
77 1.475 3.746 0.006 5.227
78 1.471 3.753 0.004 5.228
79 1.471 3.750 0.007 5.228
80 1.491 3.654 0.004 5.149
--------------------------------------------------
tot 61.83 110.28 4.99 177.10
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 773.485
User time (sec): 771.361
System time (sec): 2.124
Elapsed time (sec): 773.659
Maximum memory used (kb): 1576376.
Average memory used (kb): N/A
Minor page faults: 174580
Major page faults: 0
Voluntary context switches: 10319