iterations/neb0_image07_iter47_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:44:42
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 24 2.38 3 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 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.105 0.538 0.308- 44 1.68 26 2.36 5 2.36 9 2.36
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.341 0.661 0.517- 76 1.62 43 1.65 78 1.67 74 1.76 80 1.87
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 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 37 2.36 17 2.36 7 2.36
17 0.102 0.543 0.825- 48 1.64 36 2.35 16 2.36 20 2.41
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 0.467 0.692- 18 2.37 38 2.38 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.444- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.541 0.432- 43 1.66 27 2.34 6 2.36 38 2.38
27 0.607 0.539 0.309- 52 1.68 26 2.34 5 2.36 30 2.36
28 0.352 0.459 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 0.602 0.460 0.195- 25 2.34 7 2.36 28 2.36 27 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 0.565- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.952- 47 1.68 28 2.34 17 2.35 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 0.562- 40 2.38 20 2.38 23 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.660 0.745- 77 1.59 75 1.59 56 1.63 74 1.73
43 0.369 0.596 0.515- 11 1.65 26 1.66
44 0.112 0.590 0.210- 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 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.137 0.603 0.773- 63 0.97 17 1.64
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 0.862 0.592 0.534- 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 0.044- 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 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 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 0.065 0.622 0.714- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.622 0.521- 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 0.762 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 0.435 0.753 0.657- 79 0.98
74 0.448 0.688 0.646- 42 1.73 11 1.76
75 0.792 0.679 0.718- 42 1.59
76 0.295 0.679 0.378- 11 1.62
77 0.548 0.680 0.879- 42 1.59
78 0.137 0.668 0.570- 11 1.67
79 0.433 0.791 0.662- 73 0.98
80 0.563 0.689 0.492- 11 1.87
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)
0.849072880 0.307552610 0.063009920
0.849782210 0.385190820 0.444581080
0.099067830 0.307347910 0.192699060
0.099198680 0.383475720 0.317660160
0.857083700 0.541356400 0.437123210
0.104642560 0.538209390 0.308073440
0.849949370 0.458754240 0.065897640
0.845367550 0.229659910 0.442082510
0.100289010 0.458842320 0.193499690
0.095223670 0.228916360 0.313912290
0.341377840 0.660970910 0.517359260
0.849429460 0.307933760 0.564978560
0.849624490 0.384125850 0.939102160
0.099393310 0.308925110 0.694022330
0.100141400 0.387433740 0.812719520
0.849944060 0.537324470 0.949168730
0.101784640 0.542773860 0.825037290
0.851009650 0.463984470 0.562143140
0.845380350 0.228926100 0.942563370
0.100162430 0.466532220 0.692326420
0.095571620 0.229961020 0.815038690
0.349050810 0.307586820 0.062996820
0.349195450 0.385973720 0.444490630
0.599048080 0.307643490 0.192619450
0.599810350 0.383698920 0.318187470
0.356797670 0.541372700 0.432246580
0.607412440 0.539158480 0.309043120
0.351703710 0.458562010 0.067769740
0.345295010 0.229553150 0.441867760
0.602049470 0.459523910 0.195206310
0.595391620 0.229238690 0.314002410
0.348939310 0.308148410 0.564548930
0.350148630 0.384314820 0.939741420
0.599004630 0.308295520 0.693532740
0.599594270 0.386287830 0.812534530
0.349498280 0.536611560 0.951666580
0.598150770 0.539456360 0.824681250
0.350192620 0.465396920 0.562097620
0.345574540 0.228901950 0.942677930
0.600398910 0.464582500 0.691543750
0.595396050 0.229600050 0.814789860
0.598150480 0.659550300 0.744989630
0.368710610 0.596302770 0.515074970
0.111670390 0.589597970 0.210334490
0.334537910 0.178131750 0.540697070
0.084195260 0.177182180 0.216013300
0.364399200 0.588809540 0.046695550
0.136580300 0.602904470 0.773294710
0.334329750 0.177340360 0.041010130
0.084502310 0.179281240 0.714196030
0.862253570 0.592150980 0.533520720
0.614605070 0.590962240 0.212437750
0.834268320 0.178296880 0.541011550
0.584534230 0.177579520 0.215907550
0.861211760 0.589734180 0.044273240
0.598094530 0.595283870 0.745388610
0.834450560 0.177361030 0.040869250
0.584415760 0.178720280 0.714538950
0.011874820 0.593422870 0.150046160
0.933413300 0.175129910 0.601276450
0.183117850 0.173726990 0.155800080
0.263739150 0.593860670 0.105563150
0.064808180 0.621749150 0.713794560
0.933349930 0.173851350 0.101089020
0.183949950 0.175649550 0.654314150
0.942312870 0.621909930 0.521037280
0.513817280 0.594212640 0.152677750
0.433618080 0.174726070 0.600914980
0.683454760 0.174082600 0.155710230
0.762114550 0.594268420 0.104717200
0.433263450 0.173934530 0.101225610
0.683695310 0.175339510 0.654420840
0.435343820 0.752708420 0.657464950
0.448487060 0.688057000 0.646157970
0.792084170 0.678991410 0.717748640
0.294890960 0.679187730 0.378374950
0.548169910 0.680219030 0.879092870
0.137086070 0.667606630 0.569657000
0.432982610 0.791190980 0.662040170
0.563409320 0.689314390 0.491630450
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)
0.84907288 0.30755261 0.06300992
0.84978221 0.38519082 0.44458108
0.09906783 0.30734791 0.19269906
0.09919868 0.38347572 0.31766016
0.85708370 0.54135640 0.43712321
0.10464256 0.53820939 0.30807344
0.84994937 0.45875424 0.06589764
0.84536755 0.22965991 0.44208251
0.10028901 0.45884232 0.19349969
0.09522367 0.22891636 0.31391229
0.34137784 0.66097091 0.51735926
0.84942946 0.30793376 0.56497856
0.84962449 0.38412585 0.93910216
0.09939331 0.30892511 0.69402233
0.10014140 0.38743374 0.81271952
0.84994406 0.53732447 0.94916873
0.10178464 0.54277386 0.82503729
0.85100965 0.46398447 0.56214314
0.84538035 0.22892610 0.94256337
0.10016243 0.46653222 0.69232642
0.09557162 0.22996102 0.81503869
0.34905081 0.30758682 0.06299682
0.34919545 0.38597372 0.44449063
0.59904808 0.30764349 0.19261945
0.59981035 0.38369892 0.31818747
0.35679767 0.54137270 0.43224658
0.60741244 0.53915848 0.30904312
0.35170371 0.45856201 0.06776974
0.34529501 0.22955315 0.44186776
0.60204947 0.45952391 0.19520631
0.59539162 0.22923869 0.31400241
0.34893931 0.30814841 0.56454893
0.35014863 0.38431482 0.93974142
0.59900463 0.30829552 0.69353274
0.59959427 0.38628783 0.81253453
0.34949828 0.53661156 0.95166658
0.59815077 0.53945636 0.82468125
0.35019262 0.46539692 0.56209762
0.34557454 0.22890195 0.94267793
0.60039891 0.46458250 0.69154375
0.59539605 0.22960005 0.81478986
0.59815048 0.65955030 0.74498963
0.36871061 0.59630277 0.51507497
0.11167039 0.58959797 0.21033449
0.33453791 0.17813175 0.54069707
0.08419526 0.17718218 0.21601330
0.36439920 0.58880954 0.04669555
0.13658030 0.60290447 0.77329471
0.33432975 0.17734036 0.04101013
0.08450231 0.17928124 0.71419603
0.86225357 0.59215098 0.53352072
0.61460507 0.59096224 0.21243775
0.83426832 0.17829688 0.54101155
0.58453423 0.17757952 0.21590755
0.86121176 0.58973418 0.04427324
0.59809453 0.59528387 0.74538861
0.83445056 0.17736103 0.04086925
0.58441576 0.17872028 0.71453895
0.01187482 0.59342287 0.15004616
0.93341330 0.17512991 0.60127645
0.18311785 0.17372699 0.15580008
0.26373915 0.59386067 0.10556315
0.06480818 0.62174915 0.71379456
0.93334993 0.17385135 0.10108902
0.18394995 0.17564955 0.65431415
0.94231287 0.62190993 0.52103728
0.51381728 0.59421264 0.15267775
0.43361808 0.17472607 0.60091498
0.68345476 0.17408260 0.15571023
0.76211455 0.59426842 0.10471720
0.43326345 0.17393453 0.10122561
0.68369531 0.17533951 0.65442084
0.43534382 0.75270842 0.65746495
0.44848706 0.68805700 0.64615797
0.79208417 0.67899141 0.71774864
0.29489096 0.67918773 0.37837495
0.54816991 0.68021903 0.87909287
0.13708607 0.66760663 0.56965700
0.43298261 0.79119098 0.66204017
0.56340932 0.68931439 0.49163045
position of ions in cartesian coordinates (Angst):
6.50653039 7.78913891 0.68285489
6.51196605 9.75541975 4.81804076
0.75916669 7.78395464 2.08832981
0.76016940 9.71198278 3.44256575
6.56791810 13.71050046 4.73721788
0.80188640 13.63079865 3.33867197
6.51324702 11.61850163 0.71414986
6.47813607 5.81641281 4.79096310
0.76852471 11.62073236 2.09700645
0.72970851 5.79758152 3.40194910
2.61601253 16.73988146 5.60675681
6.50926289 7.79879199 6.12281955
6.51075743 9.72844810 10.17729427
0.76166087 7.82389912 7.52130044
0.76739356 9.81222439 8.80765275
6.51320633 13.60838699 10.28638831
0.77998587 13.74639933 8.94114362
6.52137205 11.75096348 6.09209137
6.47823416 5.79782819 10.21480431
0.76755472 11.81548831 7.50292142
0.73237488 5.82403878 8.83278619
2.67481126 7.79000532 0.68271292
2.67591965 9.77524763 4.81706052
4.59056534 7.79144056 2.08746706
4.59640669 9.71763559 3.44828034
2.73417622 13.71091327 4.68436857
4.65466227 13.65483550 3.34918064
2.69514070 11.61363318 0.73443829
2.64603019 5.81370899 4.78863580
4.61356529 11.63799445 2.11550154
4.56254552 5.80574491 3.40292576
2.67395683 7.80422826 6.11816354
2.68322397 9.73323399 10.18422210
4.59023238 7.80795400 7.51599462
4.59475085 9.78320284 8.80564796
2.67824027 13.59033169 10.31345816
4.58368917 13.66237966 8.93728512
2.68356107 11.78673548 6.09159805
2.64817226 5.79721657 10.21604582
4.60091689 11.76610931 7.49443942
4.56257947 5.81489679 8.83008956
4.58368694 16.70390281 8.07364632
2.82546628 15.10208321 5.58200137
0.85574137 14.93227611 2.27944956
2.56359746 4.51140033 5.85967473
0.64519670 4.48735133 2.34099230
2.79242751 14.91230817 0.50605182
1.04662850 15.26927919 8.38039583
2.56200231 4.49135743 0.44443744
0.64754965 4.54051254 7.73992807
6.60753533 14.99693415 5.78190276
4.70978011 14.96682788 2.30224313
6.39308156 4.51558244 5.86308283
4.47934426 4.49741444 2.33984626
6.59955184 14.93572579 0.47980061
4.58325819 15.07627835 8.07797017
6.39447809 4.49188092 0.44291069
4.47843641 4.52630556 7.74364438
0.09099793 15.02914629 1.62608925
7.15283946 4.43537513 6.51618922
1.40325040 4.39984449 1.68844597
2.02105948 15.04023410 1.14401530
0.49663156 15.74654332 7.73557723
7.15235385 4.40299406 1.09552799
1.40962686 4.44853563 7.09097257
7.22103775 15.75061527 5.64661647
3.93743320 15.04914816 1.65460847
3.32285871 4.42514739 6.51227188
5.23738217 4.40885074 1.68747225
5.84016001 15.05056086 1.13484752
3.32014114 4.40510069 1.09700825
5.23922553 4.44068350 7.09212879
3.33608323 19.06324399 7.12511860
3.43680119 17.42586919 7.00258192
6.06982020 17.19627225 7.77842863
2.25977892 17.20124429 4.10054771
4.20068084 17.22736320 9.52695800
1.05050426 16.90793903 6.17352102
3.31798904 20.03786100 7.17470145
4.31746196 17.45771410 5.32792701
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2358
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101294E+04 (-0.1160228E+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 = 23570.34964971
-Hartree energ DENC = -37747.96815147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08340408
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01539981
eigenvalues EBANDS = -531.27320515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.29444986 eV
energy without entropy = 2101.27905005 energy(sigma->0) = 2101.28931659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239078E+04 (-0.2146312E+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 = 23570.34964971
-Hartree energ DENC = -37747.96815147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08340408
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01401007
eigenvalues EBANDS = -2770.34978087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.78351559 eV
energy without entropy = -137.79752566 energy(sigma->0) = -137.78818562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3264208E+03 (-0.3213277E+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 = 23570.34964971
-Hartree energ DENC = -37747.96815147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08340408
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03057833
eigenvalues EBANDS = -3096.72600135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.20432447 eV
energy without entropy = -464.17374614 energy(sigma->0) = -464.19413169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1283827E+02 (-0.1279002E+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 = 23570.34964971
-Hartree energ DENC = -37747.96815147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08340408
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03053907
eigenvalues EBANDS = -3109.56431372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.04259759 eV
energy without entropy = -477.01205852 energy(sigma->0) = -477.03241790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4852045E+00 (-0.4849599E+00)
number of electron 325.9999829 magnetization
augmentation part 12.2296213 magnetization
Broyden mixing:
rms(total) = 0.42808E+01 rms(broyden)= 0.42774E+01
rms(prec ) = 0.44771E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -37747.96815147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08340408
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03058134
eigenvalues EBANDS = -3110.04947601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.52780214 eV
energy without entropy = -477.49722080 energy(sigma->0) = -477.51760836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2880328E+02 (-0.1482920E+02)
number of electron 325.9999820 magnetization
augmentation part 9.3536961 magnetization
Broyden mixing:
rms(total) = 0.27156E+01 rms(broyden)= 0.27133E+01
rms(prec ) = 0.27736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38156.42593319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55022159
PAW double counting = 19878.92108105 -19210.02690918
entropy T*S EENTRO = 0.01681007
eigenvalues EBANDS = -2692.99131344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.72451920 eV
energy without entropy = -448.74132927 energy(sigma->0) = -448.73012255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2874237E+01 (-0.2701612E+01)
number of electron 325.9999827 magnetization
augmentation part 8.8390018 magnetization
Broyden mixing:
rms(total) = 0.12766E+01 rms(broyden)= 0.12763E+01
rms(prec ) = 0.13069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
1.0956 1.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38197.68860589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24109784
PAW double counting = 26714.82965948 -26045.77270362
entropy T*S EENTRO = -0.02042080
eigenvalues EBANDS = -2652.67083317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85028224 eV
energy without entropy = -445.82986144 energy(sigma->0) = -445.84347531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3353658E+00 (-0.1052361E+01)
number of electron 325.9999855 magnetization
augmentation part 9.4758165 magnetization
Broyden mixing:
rms(total) = 0.98877E+00 rms(broyden)= 0.98465E+00
rms(prec ) = 0.11023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
1.5754 0.7689 0.7689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38202.86132856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.76087241
PAW double counting = 30654.02506369 -29984.17597885
entropy T*S EENTRO = -0.01907336
eigenvalues EBANDS = -2650.14672731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.18564807 eV
energy without entropy = -446.16657471 energy(sigma->0) = -446.17929028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.3334425E+00 (-0.6825154E+00)
number of electron 325.9999822 magnetization
augmentation part 9.0917639 magnetization
Broyden mixing:
rms(total) = 0.65179E+00 rms(broyden)= 0.64606E+00
rms(prec ) = 0.70635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
2.1290 0.8813 0.8813 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38231.72395374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.73051712
PAW double counting = 32538.10253129 -31868.73514009
entropy T*S EENTRO = 0.00351587
eigenvalues EBANDS = -2624.12808488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.51909052 eV
energy without entropy = -446.52260639 energy(sigma->0) = -446.52026248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4061017E+00 (-0.1460785E+00)
number of electron 325.9999819 magnetization
augmentation part 9.0092574 magnetization
Broyden mixing:
rms(total) = 0.55048E+00 rms(broyden)= 0.54997E+00
rms(prec ) = 0.60968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
2.2568 0.9820 0.9820 0.5324 0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38258.04110172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07416608
PAW double counting = 34434.05159936 -33764.84395386
entropy T*S EENTRO = 0.00331928
eigenvalues EBANDS = -2599.58854184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11298878 eV
energy without entropy = -446.11630805 energy(sigma->0) = -446.11409520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.4407309E+00 (-0.3849008E-01)
number of electron 325.9999822 magnetization
augmentation part 9.0531153 magnetization
Broyden mixing:
rms(total) = 0.42280E+00 rms(broyden)= 0.42272E+00
rms(prec ) = 0.48122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
2.3610 1.1391 1.1391 0.6676 0.6676 0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38259.67370706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25543616
PAW double counting = 34586.42395929 -33916.97144403
entropy T*S EENTRO = 0.01381356
eigenvalues EBANDS = -2597.95183977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67225792 eV
energy without entropy = -445.68607149 energy(sigma->0) = -445.67686244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.3572703E+00 (-0.1456270E+00)
number of electron 325.9999832 magnetization
augmentation part 9.2015411 magnetization
Broyden mixing:
rms(total) = 0.81756E-01 rms(broyden)= 0.76128E-01
rms(prec ) = 0.81695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
2.5149 1.1547 1.1547 0.6798 0.6798 0.8131 0.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38261.79734744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30256314
PAW double counting = 34520.42825975 -33850.78316959
entropy T*S EENTRO = -0.03529355
eigenvalues EBANDS = -2595.66152383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31498760 eV
energy without entropy = -445.27969405 energy(sigma->0) = -445.30322308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2698843E-01 (-0.1436837E-01)
number of electron 325.9999829 magnetization
augmentation part 9.1887625 magnetization
Broyden mixing:
rms(total) = 0.69844E-01 rms(broyden)= 0.69806E-01
rms(prec ) = 0.77017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
2.5221 1.1470 1.1470 0.6783 0.6783 0.8130 0.5013 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38265.08556137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59579452
PAW double counting = 34650.43643861 -33980.81986711
entropy T*S EENTRO = -0.02209932
eigenvalues EBANDS = -2592.67820529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34197602 eV
energy without entropy = -445.31987671 energy(sigma->0) = -445.33460959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1421321E-02 (-0.1074977E-02)
number of electron 325.9999831 magnetization
augmentation part 9.1936238 magnetization
Broyden mixing:
rms(total) = 0.51493E-01 rms(broyden)= 0.51340E-01
rms(prec ) = 0.54057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
2.5062 1.5118 0.9920 0.9920 0.8442 0.8442 0.6499 0.6499 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38265.60407574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61885339
PAW double counting = 34656.35045003 -33986.73050508
entropy T*S EENTRO = -0.03113176
eigenvalues EBANDS = -2592.17566946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34055470 eV
energy without entropy = -445.30942294 energy(sigma->0) = -445.33017745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.6662873E-02 (-0.1157285E-02)
number of electron 325.9999829 magnetization
augmentation part 9.1656598 magnetization
Broyden mixing:
rms(total) = 0.68580E-01 rms(broyden)= 0.68375E-01
rms(prec ) = 0.79575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
2.6827 2.5527 1.1227 0.8521 0.8521 0.9155 0.9155 0.6467 0.6467 0.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38266.98853456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72269090
PAW double counting = 34640.84890819 -33971.23274601
entropy T*S EENTRO = -0.01958639
eigenvalues EBANDS = -2590.90947363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34721758 eV
energy without entropy = -445.32763118 energy(sigma->0) = -445.34068878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1965523E-02 (-0.6583512E-03)
number of electron 325.9999831 magnetization
augmentation part 9.1928366 magnetization
Broyden mixing:
rms(total) = 0.18680E-01 rms(broyden)= 0.17394E-01
rms(prec ) = 0.20089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
2.6776 2.3231 1.0529 1.0529 0.9411 0.9411 0.7769 0.7769 0.6026 0.6026
0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38268.17195187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76997049
PAW double counting = 34591.12259958 -33921.47369483
entropy T*S EENTRO = -0.03531723
eigenvalues EBANDS = -2589.78838211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34525205 eV
energy without entropy = -445.30993483 energy(sigma->0) = -445.33347964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1059707E-02 (-0.1892799E-03)
number of electron 325.9999831 magnetization
augmentation part 9.1918551 magnetization
Broyden mixing:
rms(total) = 0.75030E-02 rms(broyden)= 0.74992E-02
rms(prec ) = 0.96561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.7482 2.3900 0.9939 0.9939 1.0544 1.0544 0.7336 0.7336 0.6196 0.6196
0.6094 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38268.42586929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78803987
PAW double counting = 34608.92550294 -33939.28496043
entropy T*S EENTRO = -0.03241698
eigenvalues EBANDS = -2589.54813178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34631176 eV
energy without entropy = -445.31389478 energy(sigma->0) = -445.33550610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1482102E-02 (-0.4837626E-04)
number of electron 325.9999831 magnetization
augmentation part 9.1926187 magnetization
Broyden mixing:
rms(total) = 0.11223E-01 rms(broyden)= 0.11190E-01
rms(prec ) = 0.13536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
3.0136 2.3140 1.9457 1.2301 1.0178 1.0178 0.8150 0.8150 0.7649 0.7649
0.6400 0.6400 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38268.88991837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81231886
PAW double counting = 34612.62249834 -33942.98882950
entropy T*S EENTRO = -0.03432102
eigenvalues EBANDS = -2589.10106610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34779386 eV
energy without entropy = -445.31347285 energy(sigma->0) = -445.33635352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3052194E-02 (-0.6648786E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1847629 magnetization
Broyden mixing:
rms(total) = 0.10850E-01 rms(broyden)= 0.10711E-01
rms(prec ) = 0.12317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
3.0965 2.7442 2.0507 1.0935 1.0935 0.8016 0.8016 1.1033 1.1033 0.6463
0.6463 0.7481 0.7481 0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38269.37563936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84909158
PAW double counting = 34627.23088365 -33957.61261527
entropy T*S EENTRO = -0.02981047
eigenvalues EBANDS = -2588.64428010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35084606 eV
energy without entropy = -445.32103559 energy(sigma->0) = -445.34090923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1153812E-02 (-0.3244919E-04)
number of electron 325.9999831 magnetization
augmentation part 9.1888655 magnetization
Broyden mixing:
rms(total) = 0.41910E-02 rms(broyden)= 0.40955E-02
rms(prec ) = 0.48572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
3.3248 2.6403 2.1349 1.3455 1.1079 1.1079 0.8050 0.8050 0.9296 0.6464
0.6464 0.7888 0.7888 0.4401 0.5386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38269.23578081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83817911
PAW double counting = 34621.75748542 -33952.13823784
entropy T*S EENTRO = -0.03267986
eigenvalues EBANDS = -2588.77248981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35199987 eV
energy without entropy = -445.31932001 energy(sigma->0) = -445.34110658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6592541E-03 (-0.1324318E-04)
number of electron 325.9999831 magnetization
augmentation part 9.1896718 magnetization
Broyden mixing:
rms(total) = 0.24146E-02 rms(broyden)= 0.24135E-02
rms(prec ) = 0.29177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
4.0711 2.6065 2.5493 1.1629 1.1629 1.0854 1.0854 0.8133 0.8133 0.9694
0.9694 0.6421 0.6421 0.4401 0.6894 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38269.09308967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83597274
PAW double counting = 34622.46054801 -33952.84012012
entropy T*S EENTRO = -0.03229114
eigenvalues EBANDS = -2588.91520286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35265912 eV
energy without entropy = -445.32036798 energy(sigma->0) = -445.34189541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.6498245E-03 (-0.7558333E-05)
number of electron 325.9999831 magnetization
augmentation part 9.1880038 magnetization
Broyden mixing:
rms(total) = 0.35207E-02 rms(broyden)= 0.34998E-02
rms(prec ) = 0.38421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
5.0191 2.5656 2.5656 1.7322 1.2310 1.2310 1.0792 1.0792 0.8055 0.8055
0.8170 0.8170 0.4401 0.6443 0.6443 0.7031 0.7031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38269.07206073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84246090
PAW double counting = 34627.64605461 -33958.02779335
entropy T*S EENTRO = -0.03140454
eigenvalues EBANDS = -2588.94208975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35330895 eV
energy without entropy = -445.32190441 energy(sigma->0) = -445.34284077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3351210E-03 (-0.6412602E-05)
number of electron 325.9999831 magnetization
augmentation part 9.1906047 magnetization
Broyden mixing:
rms(total) = 0.48560E-02 rms(broyden)= 0.48170E-02
rms(prec ) = 0.56180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
5.9996 2.9935 2.5012 1.8870 1.2364 1.2364 1.1420 0.9746 0.9746 0.8068
0.8068 0.9050 0.9050 0.4401 0.6446 0.6446 0.6815 0.6815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38268.84459118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83389639
PAW double counting = 34623.65192512 -33954.02885094
entropy T*S EENTRO = -0.03300612
eigenvalues EBANDS = -2589.16454126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35364407 eV
energy without entropy = -445.32063795 energy(sigma->0) = -445.34264203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.9504221E-04 (-0.2734706E-05)
number of electron 325.9999831 magnetization
augmentation part 9.1889906 magnetization
Broyden mixing:
rms(total) = 0.12427E-02 rms(broyden)= 0.11703E-02
rms(prec ) = 0.12347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
6.8697 3.1132 2.5655 2.3431 1.4059 1.2537 1.2537 1.0625 1.0625 0.8045
0.8045 0.9150 0.8469 0.8469 0.4401 0.6438 0.6438 0.6663 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38268.70202354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83075682
PAW double counting = 34621.90767862 -33952.28368931
entropy T*S EENTRO = -0.03175601
eigenvalues EBANDS = -2589.30622961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35373911 eV
energy without entropy = -445.32198310 energy(sigma->0) = -445.34315378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.6194420E-04 (-0.1515404E-05)
number of electron 325.9999831 magnetization
augmentation part 9.1895750 magnetization
Broyden mixing:
rms(total) = 0.67237E-03 rms(broyden)= 0.67180E-03
rms(prec ) = 0.70415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
7.0361 3.0788 2.5698 2.5028 1.4368 1.2537 1.2537 1.0587 1.0587 0.8041
0.8041 0.4401 0.8229 0.8229 0.6444 0.6444 0.8600 0.8600 0.6936 0.6936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38268.56255506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82655196
PAW double counting = 34618.63891760 -33949.01268106
entropy T*S EENTRO = -0.03190001
eigenvalues EBANDS = -2589.44365841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35380105 eV
energy without entropy = -445.32190105 energy(sigma->0) = -445.34316772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1434222E-04 (-0.3307434E-06)
number of electron 325.9999831 magnetization
augmentation part 9.1895409 magnetization
Broyden mixing:
rms(total) = 0.55909E-03 rms(broyden)= 0.55842E-03
rms(prec ) = 0.58702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
7.0530 2.8139 2.8139 2.4878 1.5926 1.1783 1.1783 1.0368 1.0368 0.8058
0.8058 1.0287 0.9032 0.9032 0.4401 0.6443 0.6443 0.8006 0.8006 0.6633
0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38268.53882538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82707839
PAW double counting = 34618.62738091 -33949.00144476
entropy T*S EENTRO = -0.03184329
eigenvalues EBANDS = -2589.46768520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35381540 eV
energy without entropy = -445.32197211 energy(sigma->0) = -445.34320097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7037372E-05 (-0.1733416E-06)
number of electron 325.9999831 magnetization
augmentation part 9.1895409 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23570.34964971
-Hartree energ DENC = -38268.53917759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82831180
PAW double counting = 34619.41889433 -33949.79344108
entropy T*S EENTRO = -0.03180807
eigenvalues EBANDS = -2589.46812574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35382243 eV
energy without entropy = -445.32201437 energy(sigma->0) = -445.34321974
--------------------------------------------------------------------------------------------------------
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 -89.8491 7 -89.5667 8 -90.0560 9 -89.5747 10 -90.0497
11 -90.6375 12 -89.6796 13 -89.7217 14 -89.6984 15 -89.7932
16 -89.8101 17 -89.8215 18 -89.6915 19 -90.0450 20 -89.7320
21 -90.0581 22 -89.7082 23 -89.7680 24 -89.7142 25 -89.7102
26 -89.9341 27 -89.8301 28 -89.5393 29 -90.0652 30 -89.5686
31 -90.0492 32 -89.6938 33 -89.7193 34 -89.6892 35 -89.7703
36 -89.7664 37 -89.9750 38 -89.7330 39 -90.0432 40 -89.7341
41 -90.0546 42 -90.6356 43 -76.3821 44 -76.6131 45 -76.8476
46 -76.8440 47 -76.5670 48 -76.3912 49 -76.8432 50 -76.8485
51 -76.4454 52 -76.6210 53 -76.8354 54 -76.8423 55 -76.6252
56 -76.6407 57 -76.8451 58 -76.8391 59 -39.8151 60 -40.1507
61 -40.1813 62 -39.7812 63 -40.2380 64 -40.1809 65 -40.1562
66 -40.2587 67 -39.7847 68 -40.1618 69 -40.1798 70 -39.8231
71 -40.1805 72 -40.1481 73 -38.0518 74 -69.3928 75 -80.8644
76 -80.1125 77 -80.7115 78 -80.4364 79 -78.1322 80 -80.4716
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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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29695.77027-35388.16036 29262.67380 115.97773 33.54348 85.21880
Hartree 34097.04937-29037.49580 33208.91958 44.94166 39.90177 65.60152
E(xc) -1328.15286 -1329.57782 -1327.37719 0.31616 -0.04882 0.00033
Local -68051.40828 60156.50758-66692.77492 -159.33055 -79.38722 -155.12526
n-local 895.09415 905.59492 909.27453 -0.74919 -0.36671 1.48306
augment -23.21018 -20.02618 -24.47991 -0.38454 0.20487 1.03216
Kinetic 4566.39084 4548.14534 4501.33457 -2.49285 5.16137 0.31669
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9100228 -20.4556588 -17.8728733 -1.7215713 -0.9912699 -1.4727021
in kB -2.9784880 -15.5822452 -13.6147898 -1.3114193 -0.7551070 -1.1218414
external PRESSURE = -10.7251743 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.232E+02 -.830E+03 -.407E+02 -.240E+02 0.877E+03 0.431E+02 0.823E+00 -.477E+02 -.243E+01 0.502E-03 -.668E-02 -.114E-02
-.236E+03 -.799E+03 0.260E+03 0.260E+03 0.810E+03 -.271E+03 -.236E+02 -.120E+02 0.968E+01 -.696E-02 0.592E-03 0.132E-01
-----------------------------------------------------------------------------------------------
-.655E+02 0.543E+02 0.355E+02 0.227E-12 0.432E-11 0.114E-12 0.655E+02 -.543E+02 -.354E+02 -.114E-04 0.626E-01 0.590E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50653 7.78914 0.68285 0.006480 -0.002736 -0.015889
6.51197 9.75542 4.81804 -0.008319 0.005959 0.019208
0.75917 7.78395 2.08833 0.007873 0.000573 0.024369
0.76017 9.71198 3.44257 0.013896 0.007097 0.015855
6.56792 13.71050 4.73722 0.040197 -0.053582 0.033630
0.80189 13.63080 3.33867 -0.050282 -0.021389 -0.054333
6.51325 11.61850 0.71415 0.028487 0.024551 -0.030380
6.47814 5.81641 4.79096 0.004234 0.006457 0.015584
0.76852 11.62073 2.09701 -0.001219 0.016137 0.037256
0.72971 5.79758 3.40195 0.002671 0.004086 -0.004097
2.61601 16.73988 5.60676 0.100424 0.322110 0.003685
6.50926 7.79879 6.12282 0.002579 -0.003720 -0.021468
6.51076 9.72845 10.17729 0.024141 0.009761 0.008624
0.76166 7.82390 7.52130 0.007046 0.017024 0.029825
0.76739 9.81222 8.80765 0.005586 0.018740 -0.055813
6.51321 13.60839 10.28639 0.051605 0.029711 0.027685
0.77999 13.74640 8.94114 0.016861 -0.147932 0.085741
6.52137 11.75096 6.09209 -0.000136 0.020392 -0.030829
6.47823 5.79783 10.21480 0.004767 0.000528 0.008795
0.76755 11.81549 7.50292 0.006534 0.026474 0.044737
0.73237 5.82404 8.83279 0.005244 0.016899 -0.020609
2.67481 7.79001 0.68271 -0.000587 -0.013477 -0.021647
2.67592 9.77525 4.81706 0.010479 0.018300 0.026862
4.59057 7.79144 2.08747 -0.005227 0.013436 0.033591
4.59641 9.71764 3.44828 -0.008049 0.024148 0.006328
2.73418 13.71091 4.68437 0.025325 0.340706 0.246327
4.65466 13.65484 3.34918 0.077973 -0.039945 -0.050570
2.69514 11.61363 0.73444 0.011455 -0.012522 -0.008197
2.64603 5.81371 4.78864 0.000446 0.025393 0.017374
4.61357 11.63799 2.11550 0.037654 -0.006375 -0.013670
4.56255 5.80574 3.40293 0.000301 -0.000263 -0.007801
2.67396 7.80423 6.11816 -0.002858 0.021310 -0.037895
2.68322 9.73323 10.18422 -0.015679 -0.019143 0.011317
4.59023 7.80795 7.51599 -0.003853 -0.001283 0.016353
4.59475 9.78320 8.80565 -0.001942 0.010716 -0.037838
2.67824 13.59033 10.31346 0.051471 -0.039161 0.079642
4.58369 13.66238 8.93729 0.015574 0.081610 -0.091573
2.68356 11.78674 6.09160 -0.017652 -0.081050 0.011027
2.64817 5.79722 10.21605 -0.001543 0.004949 0.012701
4.60092 11.76611 7.49444 -0.006527 -0.004698 0.046906
4.56258 5.81490 8.83009 0.000775 0.003911 -0.016390
4.58369 16.70390 8.07365 -0.109806 0.109009 0.027774
2.82547 15.10208 5.58200 -0.052347 -0.182652 -0.163873
0.85574 14.93228 2.27945 -0.007784 0.025118 -0.021181
2.56360 4.51140 5.85967 -0.000357 0.022190 -0.000925
0.64520 4.48735 2.34099 -0.000977 0.003436 0.002878
2.79243 14.91231 0.50605 0.020913 0.001464 0.031534
1.04663 15.26928 8.38040 0.075970 -0.173062 -0.039022
2.56200 4.49136 0.44444 -0.002483 -0.001196 -0.000528
0.64755 4.54051 7.73993 -0.001664 0.004430 0.005254
6.60754 14.99693 5.78190 0.067961 0.000334 0.041548
4.70978 14.96683 2.30224 0.021003 -0.011633 -0.014091
6.39308 4.51558 5.86308 -0.001485 -0.001377 -0.002810
4.47934 4.49741 2.33985 -0.002306 -0.003813 0.001989
6.59955 14.93573 0.47980 0.006538 0.006121 -0.013519
4.58326 15.07628 8.07797 -0.024601 -0.030383 0.021722
6.39448 4.49188 0.44291 -0.003742 -0.003455 -0.000226
4.47844 4.52631 7.74364 0.001548 -0.002317 0.002422
0.09100 15.02915 1.62609 -0.009924 -0.013665 0.009514
7.15284 4.43538 6.51619 0.003872 -0.002792 0.001691
1.40325 4.39984 1.68845 0.004383 -0.002051 -0.001892
2.02106 15.04023 1.14402 -0.019561 0.019821 0.016380
0.49663 15.74654 7.73558 -0.104549 0.148056 -0.106894
7.15235 4.40299 1.09553 0.004619 -0.002593 0.001290
1.40963 4.44854 7.09097 0.003486 0.002307 0.000314
7.22104 15.75062 5.64662 -0.047771 0.069343 -0.068171
3.93743 15.04915 1.65461 -0.009791 0.023336 -0.012708
3.32286 4.42515 6.51227 0.004336 0.005172 0.000248
5.23738 4.40885 1.68747 0.004599 -0.003716 -0.003865
5.84016 15.05056 1.13485 -0.036008 0.012396 0.024926
3.32014 4.40510 1.09701 0.005406 -0.003599 0.003199
5.23923 4.44068 7.09213 0.004629 -0.004154 -0.000918
3.33608 19.06324 7.12512 -0.010663 0.293660 0.057787
3.43680 17.42587 7.00258 -0.362069 -0.158042 0.300252
6.06982 17.19627 7.77843 0.004497 -0.003140 -0.067895
2.25978 17.20124 4.10055 -0.021134 0.021823 0.154235
4.20068 17.22736 9.52696 -0.022848 -0.033181 0.154554
1.05050 16.90794 6.17352 0.197782 -0.160528 -0.155326
3.31799 20.03786 7.17470 -0.026894 -0.076645 0.007754
4.31746 17.45771 5.32793 0.011019 -0.517724 -0.537844
-----------------------------------------------------------------------------------
total drift: 0.028954 0.005998 0.058709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3538224344 eV
energy without entropy= -445.3220143658 energy(sigma->0) = -445.34321974
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.922 0.163 1.790
6 0.709 0.926 0.153 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.597 0.891 0.460 1.948
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.724 0.916 0.059 1.699
16 0.712 0.926 0.151 1.789
17 0.706 0.923 0.169 1.797
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.691
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.921 0.060 1.704
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.717
26 0.704 0.917 0.165 1.786
27 0.711 0.926 0.153 1.790
28 0.726 0.943 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.924 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 0.923 0.060 1.707
36 0.711 0.932 0.154 1.797
37 0.705 0.916 0.164 1.785
38 0.725 0.917 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.956 0.489 2.072
43 1.236 2.963 0.005 4.205
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.945 0.010 4.201
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.248 2.935 0.009 4.192
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 4.192
56 1.236 2.973 0.005 4.214
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 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
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 0.133 0.007 0.000 0.141
74 1.033 2.004 0.008 3.045
75 1.474 3.751 0.006 5.230
76 1.474 3.749 0.006 5.229
77 1.475 3.748 0.006 5.229
78 1.471 3.749 0.004 5.224
79 1.471 3.745 0.007 5.222
80 1.492 3.647 0.004 5.143
--------------------------------------------------
tot 61.83 110.30 4.99 177.12
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 757.085
User time (sec): 755.305
System time (sec): 1.780
Elapsed time (sec): 757.158
Maximum memory used (kb): 1585500.
Average memory used (kb): N/A
Minor page faults: 166245
Major page faults: 0
Voluntary context switches: 8033