iterations/neb0_image07_iter24_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 13:30:41
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 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.317- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.858 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.847 0.459 0.066- 13 2.34 16 2.35 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 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.662 0.520- 76 1.60 43 1.67 78 1.72 74 1.72 80 2.03
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.850 0.537 0.950- 55 1.68 7 2.35 37 2.35 17 2.36
17 0.101 0.543 0.824- 48 1.61 16 2.36 36 2.37 20 2.43
18 0.851 0.464 0.561- 2 2.36 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 0.465 0.691- 18 2.37 38 2.38 15 2.38 17 2.43
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 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.542 0.434- 43 1.65 27 2.37 6 2.37 38 2.41
27 0.607 0.540 0.310- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.351 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.37
37 0.600 0.540 0.824- 56 1.65 36 2.35 16 2.35 40 2.38
38 0.351 0.464 0.562- 23 2.37 20 2.38 40 2.38 26 2.41
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 38 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 0.601 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.71
43 0.361 0.597 0.515- 26 1.65 11 1.67
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.122 0.603 0.776- 63 0.96 17 1.61
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 1.65
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.595 0.595 0.744- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.076 0.624 0.711- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.621 0.527- 51 0.98
67 0.515 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 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 0.439 0.750 0.651- 79 0.98
74 0.449 0.686 0.646- 42 1.71 11 1.72
75 0.798 0.679 0.720- 42 1.60
76 0.289 0.677 0.380- 11 1.60
77 0.546 0.681 0.879- 42 1.60
78 0.129 0.667 0.577- 11 1.72
79 0.435 0.789 0.661- 73 0.98
80 0.577 0.693 0.488- 11 2.03
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)
0.849088450 0.307650250 0.062763060
0.849666090 0.385227040 0.444595050
0.099008760 0.307387340 0.192611680
0.098952800 0.383478950 0.317463680
0.858499500 0.542185520 0.437813250
0.103059900 0.537666650 0.306259570
0.847474410 0.458972310 0.066242480
0.845443780 0.229733750 0.442160100
0.099354360 0.458600220 0.192232260
0.095232080 0.228985340 0.313808010
0.336801250 0.661954900 0.519638290
0.849594170 0.307978590 0.564879620
0.849362440 0.384385480 0.939309150
0.099280790 0.308997290 0.694324550
0.100069110 0.387340380 0.812775930
0.850103870 0.537146070 0.949643200
0.100762190 0.542771220 0.823574430
0.850844980 0.464216100 0.560813450
0.845488970 0.228983870 0.942610490
0.100113580 0.465360500 0.690775240
0.095596230 0.230079350 0.814887480
0.349105590 0.307641290 0.062866330
0.349660860 0.384873390 0.443574730
0.599161330 0.307838140 0.192578710
0.600282320 0.383852840 0.317947950
0.353224520 0.541553620 0.434356370
0.607103410 0.539894710 0.310161040
0.352887200 0.458926000 0.068012800
0.345245730 0.229456780 0.441974290
0.601641820 0.460156260 0.197369390
0.595410220 0.229354000 0.313951510
0.348782910 0.307738110 0.564747820
0.350512800 0.384483030 0.939891650
0.599148970 0.308390990 0.693463720
0.599878690 0.386482550 0.812090240
0.351375460 0.536970760 0.951478590
0.599705420 0.539880230 0.823850680
0.350975430 0.463700780 0.561988330
0.345576180 0.228976700 0.942729180
0.601191050 0.464757630 0.691562130
0.595465640 0.229713750 0.814741130
0.601438600 0.660029360 0.745092330
0.360627740 0.596596250 0.514878080
0.112284240 0.589541440 0.210170160
0.334461240 0.178011590 0.540619380
0.084133770 0.177248050 0.215974250
0.363542280 0.589088510 0.046329140
0.121986310 0.602821020 0.776316630
0.334324840 0.177417690 0.041059450
0.084500080 0.179393530 0.714121270
0.862085790 0.592472450 0.533951690
0.613987830 0.591136120 0.212189200
0.834228740 0.178372230 0.541009880
0.584556070 0.177681650 0.215915940
0.862050630 0.589747010 0.043563270
0.595180760 0.595138510 0.743677640
0.834420310 0.177427660 0.040934120
0.584326970 0.178850650 0.714491990
0.012869940 0.593788210 0.150053340
0.933408360 0.175160310 0.601232900
0.183148700 0.173764680 0.155845740
0.263226270 0.593740880 0.105934000
0.076098190 0.624470120 0.710618710
0.933399400 0.173912750 0.101102850
0.184018950 0.175725410 0.654316700
0.947925480 0.621195960 0.526805770
0.514579640 0.594499900 0.151245790
0.433497750 0.174680390 0.600880900
0.683504910 0.174130960 0.155742330
0.763484280 0.593950830 0.104512110
0.433358380 0.174001450 0.101199900
0.683666120 0.175441230 0.654444860
0.439372640 0.750242260 0.651409420
0.449008740 0.685502000 0.645812350
0.797577660 0.679272140 0.719634540
0.289455570 0.676702590 0.379828680
0.545732700 0.680702770 0.879072600
0.128647850 0.667142860 0.576523580
0.434832350 0.788817610 0.661433810
0.576959390 0.692872580 0.487788410
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)
0.84908845 0.30765025 0.06276306
0.84966609 0.38522704 0.44459505
0.09900876 0.30738734 0.19261168
0.09895280 0.38347895 0.31746368
0.85849950 0.54218552 0.43781325
0.10305990 0.53766665 0.30625957
0.84747441 0.45897231 0.06624248
0.84544378 0.22973375 0.44216010
0.09935436 0.45860022 0.19223226
0.09523208 0.22898534 0.31380801
0.33680125 0.66195490 0.51963829
0.84959417 0.30797859 0.56487962
0.84936244 0.38438548 0.93930915
0.09928079 0.30899729 0.69432455
0.10006911 0.38734038 0.81277593
0.85010387 0.53714607 0.94964320
0.10076219 0.54277122 0.82357443
0.85084498 0.46421610 0.56081345
0.84548897 0.22898387 0.94261049
0.10011358 0.46536050 0.69077524
0.09559623 0.23007935 0.81488748
0.34910559 0.30764129 0.06286633
0.34966086 0.38487339 0.44357473
0.59916133 0.30783814 0.19257871
0.60028232 0.38385284 0.31794795
0.35322452 0.54155362 0.43435637
0.60710341 0.53989471 0.31016104
0.35288720 0.45892600 0.06801280
0.34524573 0.22945678 0.44197429
0.60164182 0.46015626 0.19736939
0.59541022 0.22935400 0.31395151
0.34878291 0.30773811 0.56474782
0.35051280 0.38448303 0.93989165
0.59914897 0.30839099 0.69346372
0.59987869 0.38648255 0.81209024
0.35137546 0.53697076 0.95147859
0.59970542 0.53988023 0.82385068
0.35097543 0.46370078 0.56198833
0.34557618 0.22897670 0.94272918
0.60119105 0.46475763 0.69156213
0.59546564 0.22971375 0.81474113
0.60143860 0.66002936 0.74509233
0.36062774 0.59659625 0.51487808
0.11228424 0.58954144 0.21017016
0.33446124 0.17801159 0.54061938
0.08413377 0.17724805 0.21597425
0.36354228 0.58908851 0.04632914
0.12198631 0.60282102 0.77631663
0.33432484 0.17741769 0.04105945
0.08450008 0.17939353 0.71412127
0.86208579 0.59247245 0.53395169
0.61398783 0.59113612 0.21218920
0.83422874 0.17837223 0.54100988
0.58455607 0.17768165 0.21591594
0.86205063 0.58974701 0.04356327
0.59518076 0.59513851 0.74367764
0.83442031 0.17742766 0.04093412
0.58432697 0.17885065 0.71449199
0.01286994 0.59378821 0.15005334
0.93340836 0.17516031 0.60123290
0.18314870 0.17376468 0.15584574
0.26322627 0.59374088 0.10593400
0.07609819 0.62447012 0.71061871
0.93339940 0.17391275 0.10110285
0.18401895 0.17572541 0.65431670
0.94792548 0.62119596 0.52680577
0.51457964 0.59449990 0.15124579
0.43349775 0.17468039 0.60088090
0.68350491 0.17413096 0.15574233
0.76348428 0.59395083 0.10451211
0.43335838 0.17400145 0.10119990
0.68366612 0.17544123 0.65444486
0.43937264 0.75024226 0.65140942
0.44900874 0.68550200 0.64581235
0.79757766 0.67927214 0.71963454
0.28945557 0.67670259 0.37982868
0.54573270 0.68070277 0.87907260
0.12864785 0.66714286 0.57652358
0.43483235 0.78881761 0.66143381
0.57695939 0.69287258 0.48778841
position of ions in cartesian coordinates (Angst):
6.50664970 7.79161176 0.68017960
6.51107621 9.75633706 4.81819215
0.75871403 7.78495325 2.08738286
0.75828520 9.71206458 3.44043644
6.57876752 13.73149892 4.74469602
0.78975832 13.61705311 3.31901459
6.49428115 11.62402452 0.71788698
6.47872023 5.81828290 4.79180397
0.76136240 11.61460089 2.08327098
0.72977295 5.79932852 3.40081899
2.58094166 16.76480219 5.63145525
6.51052508 7.79992737 6.12174731
6.50874931 9.73502354 10.17953748
0.76079862 7.82572717 7.52457567
0.76683960 9.80985993 8.80826408
6.51443097 13.60386880 10.29153027
0.77215074 13.74633247 8.92529023
6.52011017 11.75682979 6.07768117
6.47906653 5.79929129 10.21531496
0.76718037 11.78581310 7.48611088
0.73256347 5.82703563 8.83114749
2.67523105 7.79138484 0.68129876
2.67948614 9.74738045 4.80713468
4.59143319 7.79637030 2.08702555
4.60002345 9.72153380 3.44568460
2.70679482 13.71549529 4.70723291
4.65229414 13.67348140 3.36129583
2.70420990 11.62285166 0.73707240
2.64565255 5.81126830 4.78979029
4.61044143 11.65400947 2.13894340
4.56268806 5.80866527 3.40237414
2.67275832 7.79383692 6.12031896
2.68601464 9.73749411 10.18585018
4.59133847 7.81037189 7.51524663
4.59693039 9.78813436 8.80083307
2.69262529 13.59942886 10.31142086
4.59560260 13.67311468 8.92828402
2.68955982 11.74377869 6.09041365
2.64818482 5.79910970 10.21660123
4.60698714 11.77054469 7.49463861
4.56311275 5.81777638 8.82956146
4.60888414 16.71603558 8.07475930
2.76352643 15.10951595 5.57986762
0.86044536 14.93084442 2.27766867
2.56300993 4.50835713 5.85883278
0.64472549 4.48901956 2.34056910
2.78586085 14.91937342 0.50208094
0.93479329 15.26716572 8.41314516
2.56196468 4.49331590 0.44497194
0.64753256 4.54335642 7.73911787
6.60624962 15.00507576 5.78657329
4.70505014 14.97123160 2.29954953
6.39277826 4.51749077 5.86306473
4.47951162 4.50000100 2.33993718
6.60598018 14.93605072 0.47210648
4.56092968 15.07259693 8.05942794
6.39424628 4.49356840 0.44361370
4.47775600 4.52960733 7.74313546
0.09862364 15.03839896 1.62616706
7.15280160 4.43614504 6.51571726
1.40348680 4.40079904 1.68894080
2.01712923 15.03720028 1.14803430
0.58314804 15.81545515 7.70115972
7.15273294 4.40454909 1.09567787
1.41015562 4.45045688 7.09100020
7.26404775 15.73253312 5.70913110
3.94327524 15.05642337 1.63908995
3.32193661 4.42399049 6.51190254
5.23776648 4.41007552 1.68782012
5.85065639 15.04251751 1.13262491
3.32086860 4.40679552 1.09672963
5.23900184 4.44325968 7.09238910
3.36695648 19.00078553 7.05949325
3.44079888 17.36116075 6.99883635
6.11191737 17.20338207 7.79886661
2.21812698 17.13830513 4.11630216
4.18200425 17.23961449 9.52673833
0.98584134 16.89619350 6.24793593
3.33216378 19.97775255 7.16813017
4.42129750 17.54782954 5.28628982
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2352
Maximum index for augmentation-charges 4219 (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) : 0.2098870E+04 (-0.1160146E+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 = 23563.22479369
-Hartree energ DENC = -37743.78692082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86648526
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01643671
eigenvalues EBANDS = -530.53782586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.87032187 eV
energy without entropy = 2098.85388516 energy(sigma->0) = 2098.86484297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237514E+04 (-0.2148922E+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 = 23563.22479369
-Hartree energ DENC = -37743.78692082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86648526
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00087881
eigenvalues EBANDS = -2768.03644003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.64385021 eV
energy without entropy = -138.64472901 energy(sigma->0) = -138.64414314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3260039E+03 (-0.3214328E+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 = 23563.22479369
-Hartree energ DENC = -37743.78692082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86648526
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03173928
eigenvalues EBANDS = -3094.00769148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.64771974 eV
energy without entropy = -464.61598046 energy(sigma->0) = -464.63713998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1278027E+02 (-0.1273290E+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 = 23563.22479369
-Hartree energ DENC = -37743.78692082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86648526
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03143830
eigenvalues EBANDS = -3106.78826099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.42798828 eV
energy without entropy = -477.39654998 energy(sigma->0) = -477.41750884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4865665E+00 (-0.4862814E+00)
number of electron 325.9999805 magnetization
augmentation part 12.2335142 magnetization
Broyden mixing:
rms(total) = 0.42783E+01 rms(broyden)= 0.42750E+01
rms(prec ) = 0.44720E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -37743.78692082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86648526
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03147447
eigenvalues EBANDS = -3107.27479130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.91455476 eV
energy without entropy = -477.88308028 energy(sigma->0) = -477.90406326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2982514E+02 (-0.1477602E+02)
number of electron 325.9999828 magnetization
augmentation part 9.3424326 magnetization
Broyden mixing:
rms(total) = 0.27089E+01 rms(broyden)= 0.27064E+01
rms(prec ) = 0.27614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38151.10329372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32333089
PAW double counting = 19862.77523866 -19193.86636999
entropy T*S EENTRO = 0.04100117
eigenvalues EBANDS = -2690.36599304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.08941814 eV
energy without entropy = -448.13041931 energy(sigma->0) = -448.10308520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2479864E+01 (-0.2411371E+01)
number of electron 325.9999829 magnetization
augmentation part 9.0184791 magnetization
Broyden mixing:
rms(total) = 0.12327E+01 rms(broyden)= 0.12317E+01
rms(prec ) = 0.12686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
0.9422 1.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38192.42949700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.97102906
PAW double counting = 26729.05432403 -26059.88731103
entropy T*S EENTRO = -0.07720583
eigenvalues EBANDS = -2650.34756097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60955384 eV
energy without entropy = -445.53234801 energy(sigma->0) = -445.58381857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.5956818E+00 (-0.1215217E+01)
number of electron 325.9999830 magnetization
augmentation part 8.9845579 magnetization
Broyden mixing:
rms(total) = 0.83573E+00 rms(broyden)= 0.83360E+00
rms(prec ) = 0.89231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
1.3014 1.3014 0.5904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38200.97695128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.44741018
PAW double counting = 30758.17858158 -30088.69750284
entropy T*S EENTRO = 0.00358424
eigenvalues EBANDS = -2645.26702545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.20523568 eV
energy without entropy = -446.20881992 energy(sigma->0) = -446.20643043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.9508713E+00 (-0.5509335E+00)
number of electron 325.9999825 magnetization
augmentation part 9.4586555 magnetization
Broyden mixing:
rms(total) = 0.65431E+00 rms(broyden)= 0.64875E+00
rms(prec ) = 0.74249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
2.2982 0.9527 0.9527 0.4120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38217.62269339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.80214733
PAW double counting = 32587.24951649 -31917.53481511
entropy T*S EENTRO = -0.03993310
eigenvalues EBANDS = -2629.21525454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25436442 eV
energy without entropy = -445.21443132 energy(sigma->0) = -445.24105339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.3890105E+00 (-0.6314555E+00)
number of electron 325.9999829 magnetization
augmentation part 9.0774402 magnetization
Broyden mixing:
rms(total) = 0.49577E+00 rms(broyden)= 0.48955E+00
rms(prec ) = 0.55582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
2.3839 1.0735 1.0735 0.8969 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38251.64906010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96357942
PAW double counting = 34770.81902026 -34101.38806835
entropy T*S EENTRO = 0.00381991
eigenvalues EBANDS = -2598.49933390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64337488 eV
energy without entropy = -445.64719479 energy(sigma->0) = -445.64464818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5479926E+00 (-0.5051014E-01)
number of electron 325.9999829 magnetization
augmentation part 9.0806304 magnetization
Broyden mixing:
rms(total) = 0.25282E+00 rms(broyden)= 0.25279E+00
rms(prec ) = 0.28835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
2.4014 1.2884 0.9706 0.8481 0.8481 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38259.36059505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42321012
PAW double counting = 34859.08105092 -34189.60572849
entropy T*S EENTRO = -0.02189688
eigenvalues EBANDS = -2590.71809076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09538225 eV
energy without entropy = -445.07348537 energy(sigma->0) = -445.08808329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4049670E-01 (-0.4410513E-01)
number of electron 325.9999828 magnetization
augmentation part 9.2111094 magnetization
Broyden mixing:
rms(total) = 0.13955E+00 rms(broyden)= 0.13625E+00
rms(prec ) = 0.15004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0229
2.3970 1.4458 0.8191 0.8191 0.8237 0.3722 0.4837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38258.21077958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31678482
PAW double counting = 34714.11754211 -34044.49936227
entropy T*S EENTRO = -0.06596230
eigenvalues EBANDS = -2591.81977623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05488555 eV
energy without entropy = -444.98892325 energy(sigma->0) = -445.03289812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6487667E-02 (-0.5154093E-02)
number of electron 325.9999828 magnetization
augmentation part 9.1813985 magnetization
Broyden mixing:
rms(total) = 0.62287E-01 rms(broyden)= 0.61905E-01
rms(prec ) = 0.66432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
2.4126 1.6909 0.8484 0.8423 0.8423 0.6067 0.6067 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38258.10564089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34212045
PAW double counting = 34673.83825268 -34004.22352234
entropy T*S EENTRO = -0.04341874
eigenvalues EBANDS = -2591.97583228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06137322 eV
energy without entropy = -445.01795447 energy(sigma->0) = -445.04690030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3387106E-01 (-0.1140100E-01)
number of electron 325.9999827 magnetization
augmentation part 9.2752058 magnetization
Broyden mixing:
rms(total) = 0.26092E+00 rms(broyden)= 0.25973E+00
rms(prec ) = 0.29398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
2.4919 2.1247 1.0180 1.0180 0.9937 0.9937 0.7149 0.3605 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38259.25389217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37005878
PAW double counting = 34630.76837291 -33961.13250786
entropy T*S EENTRO = -0.07446933
eigenvalues EBANDS = -2590.87947448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09524428 eV
energy without entropy = -445.02077494 energy(sigma->0) = -445.07042116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.3724035E-01 (-0.1206538E-01)
number of electron 325.9999828 magnetization
augmentation part 9.1857882 magnetization
Broyden mixing:
rms(total) = 0.35986E-01 rms(broyden)= 0.30937E-01
rms(prec ) = 0.33693E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
2.9430 2.4526 0.8191 0.8191 0.9897 0.9897 0.8834 0.8834 0.3476 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.86610169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53967601
PAW double counting = 34632.32554864 -33962.71086115
entropy T*S EENTRO = -0.04831691
eigenvalues EBANDS = -2589.40461671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05800392 eV
energy without entropy = -445.00968701 energy(sigma->0) = -445.04189829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1457289E-01 (-0.2283591E-02)
number of electron 325.9999828 magnetization
augmentation part 9.1564411 magnetization
Broyden mixing:
rms(total) = 0.86746E-01 rms(broyden)= 0.86106E-01
rms(prec ) = 0.96018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
3.0983 2.4878 0.9477 0.9477 0.9313 0.9313 0.7232 0.7232 0.4733 0.3514
0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38261.76832169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59933018
PAW double counting = 34576.44282806 -33906.83309242
entropy T*S EENTRO = -0.03346773
eigenvalues EBANDS = -2588.58652111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07257682 eV
energy without entropy = -445.03910909 energy(sigma->0) = -445.06142091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3893018E-02 (-0.3583658E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1788468 magnetization
Broyden mixing:
rms(total) = 0.38943E-01 rms(broyden)= 0.38850E-01
rms(prec ) = 0.41941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
2.9960 2.5111 0.7456 0.7456 0.9412 0.9412 0.9447 0.9447 0.5937 0.5937
0.3498 0.3498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38261.30719919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56135295
PAW double counting = 34531.51747951 -33861.88815882
entropy T*S EENTRO = -0.04438559
eigenvalues EBANDS = -2589.01444056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06868380 eV
energy without entropy = -445.02429821 energy(sigma->0) = -445.05388860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2009628E-04 (-0.3904336E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1926663 magnetization
Broyden mixing:
rms(total) = 0.13498E-01 rms(broyden)= 0.13209E-01
rms(prec ) = 0.14733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
2.7162 2.6113 0.9636 0.9636 1.0689 1.0689 0.9115 0.9115 0.8967 0.6444
0.6444 0.3499 0.3499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38261.07514287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54040021
PAW double counting = 34511.64555211 -33842.00819540
entropy T*S EENTRO = -0.04929730
eigenvalues EBANDS = -2589.22864834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06866370 eV
energy without entropy = -445.01936640 energy(sigma->0) = -445.05223127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1269934E-02 (-0.1075258E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1986023 magnetization
Broyden mixing:
rms(total) = 0.15419E-01 rms(broyden)= 0.15311E-01
rms(prec ) = 0.18419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
2.5264 2.5264 1.9127 0.9116 0.9116 1.0135 1.0135 1.0564 1.0564 0.7576
0.6432 0.6432 0.3499 0.3499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.93419484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52726273
PAW double counting = 34505.70000010 -33836.06276255
entropy T*S EENTRO = -0.05197610
eigenvalues EBANDS = -2589.35493088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06993364 eV
energy without entropy = -445.01795754 energy(sigma->0) = -445.05260827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2105518E-02 (-0.5428937E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1939182 magnetization
Broyden mixing:
rms(total) = 0.42873E-02 rms(broyden)= 0.41337E-02
rms(prec ) = 0.55153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
2.7856 2.3199 2.0031 1.3470 0.9038 0.9038 0.9738 0.9738 1.0152 1.0152
0.8358 0.6340 0.6340 0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.91349717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53338700
PAW double counting = 34493.88840569 -33824.25259989
entropy T*S EENTRO = -0.04898222
eigenvalues EBANDS = -2589.38542046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07203916 eV
energy without entropy = -445.02305694 energy(sigma->0) = -445.05571175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1496803E-02 (-0.3153949E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1990484 magnetization
Broyden mixing:
rms(total) = 0.17273E-01 rms(broyden)= 0.17227E-01
rms(prec ) = 0.19740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.8565 2.1101 2.1101 1.5228 0.9107 0.9107 1.0559 1.0559 1.0364 1.0364
0.7602 0.7602 0.6427 0.6427 0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.85314004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53354846
PAW double counting = 34489.15095022 -33819.51252892
entropy T*S EENTRO = -0.05197474
eigenvalues EBANDS = -2589.44705884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07353596 eV
energy without entropy = -445.02156122 energy(sigma->0) = -445.05621105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8087829E-03 (-0.2376386E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1937243 magnetization
Broyden mixing:
rms(total) = 0.33316E-02 rms(broyden)= 0.30467E-02
rms(prec ) = 0.36172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
3.1946 2.4537 2.4537 0.9016 0.9016 1.2142 1.2142 1.1330 1.1330 1.0326
1.0326 0.7895 0.7895 0.6424 0.6424 0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.75874120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53727521
PAW double counting = 34493.70688766 -33824.06744094
entropy T*S EENTRO = -0.04877449
eigenvalues EBANDS = -2589.55021887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07434474 eV
energy without entropy = -445.02557025 energy(sigma->0) = -445.05808658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1037491E-02 (-0.1873502E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1944173 magnetization
Broyden mixing:
rms(total) = 0.26380E-02 rms(broyden)= 0.26351E-02
rms(prec ) = 0.29693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
4.8937 2.7962 2.4707 1.5856 1.5856 0.9024 0.9024 1.0433 1.0433 1.0593
1.0593 0.8967 0.7710 0.7710 0.6478 0.6478 0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.61094771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53538751
PAW double counting = 34490.71348199 -33821.07305537
entropy T*S EENTRO = -0.04901738
eigenvalues EBANDS = -2589.69789917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07538223 eV
energy without entropy = -445.02636486 energy(sigma->0) = -445.05904311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5259601E-03 (-0.1249484E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1932579 magnetization
Broyden mixing:
rms(total) = 0.29056E-02 rms(broyden)= 0.28797E-02
rms(prec ) = 0.31996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
5.6540 2.6881 2.3956 1.5523 1.5523 0.9029 0.9029 1.1174 1.1174 0.9521
0.9521 0.7797 0.7797 0.8159 0.8159 0.6415 0.6415 0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.51130715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53817065
PAW double counting = 34494.73250908 -33825.09335030
entropy T*S EENTRO = -0.04828811
eigenvalues EBANDS = -2589.80031025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07590819 eV
energy without entropy = -445.02762008 energy(sigma->0) = -445.05981216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4782828E-04 (-0.3018312E-05)
number of electron 325.9999828 magnetization
augmentation part 9.1941413 magnetization
Broyden mixing:
rms(total) = 0.13928E-02 rms(broyden)= 0.13731E-02
rms(prec ) = 0.15283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
5.8517 2.7218 2.4420 1.6326 1.6326 0.9097 0.9097 1.0102 1.0102 1.0616
1.0616 0.9595 0.9595 0.8784 0.7400 0.7400 0.6505 0.6505 0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.50310570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53896646
PAW double counting = 34495.56383817 -33825.92475606
entropy T*S EENTRO = -0.04891413
eigenvalues EBANDS = -2589.80865266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07595602 eV
energy without entropy = -445.02704190 energy(sigma->0) = -445.05965131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.5053721E-04 (-0.1118387E-05)
number of electron 325.9999828 magnetization
augmentation part 9.1933555 magnetization
Broyden mixing:
rms(total) = 0.11943E-02 rms(broyden)= 0.11874E-02
rms(prec ) = 0.13277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
6.3288 2.6069 2.6069 2.0826 2.0826 1.1701 1.1701 0.9052 0.9052 0.9958
0.9958 0.3500 0.3500 0.9568 0.9568 1.0116 0.6498 0.6498 0.7862 0.7862
0.7274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.49141586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54071166
PAW double counting = 34497.73979418 -33828.10127348
entropy T*S EENTRO = -0.04856661
eigenvalues EBANDS = -2589.82192435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07600656 eV
energy without entropy = -445.02743995 energy(sigma->0) = -445.05981769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6747649E-04 (-0.1262964E-05)
number of electron 325.9999828 magnetization
augmentation part 9.1933731 magnetization
Broyden mixing:
rms(total) = 0.63196E-03 rms(broyden)= 0.62804E-03
rms(prec ) = 0.67301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
7.0088 2.6432 2.5608 2.5608 1.6229 1.6229 0.9063 0.9063 1.0221 1.0221
1.0694 1.0694 0.9895 0.9895 0.8568 0.8568 0.7395 0.7395 0.6509 0.6509
0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.44924036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54161241
PAW double counting = 34499.20214940 -33829.56423793
entropy T*S EENTRO = -0.04877445
eigenvalues EBANDS = -2589.86425100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07607404 eV
energy without entropy = -445.02729958 energy(sigma->0) = -445.05981588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3487469E-04 (-0.4780119E-06)
number of electron 325.9999828 magnetization
augmentation part 9.1932172 magnetization
Broyden mixing:
rms(total) = 0.43234E-03 rms(broyden)= 0.43217E-03
rms(prec ) = 0.46337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
7.3148 2.7943 2.4247 2.4247 1.6184 1.6184 1.1482 1.1482 0.9071 0.9071
1.0747 1.0747 0.9600 0.9600 0.3500 0.3500 0.9236 0.9236 0.6512 0.6512
0.7439 0.7439 0.7149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.39077403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54105954
PAW double counting = 34500.41961271 -33830.78201857
entropy T*S EENTRO = -0.04876209
eigenvalues EBANDS = -2589.92189435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07610891 eV
energy without entropy = -445.02734682 energy(sigma->0) = -445.05985488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9060288E-05 (-0.5334995E-06)
number of electron 325.9999828 magnetization
augmentation part 9.1932172 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.22479369
-Hartree energ DENC = -38260.36452611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54060878
PAW double counting = 34500.32206992 -33830.68461784
entropy T*S EENTRO = -0.04864050
eigenvalues EBANDS = -2589.94768011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07611797 eV
energy without entropy = -445.02747747 energy(sigma->0) = -445.05990447
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7378 2 -89.7627 3 -89.7373 4 -89.7436 5 -89.8946
6 -89.8879 7 -89.6069 8 -90.0895 9 -89.6248 10 -90.0820
11 -90.7740 12 -89.7151 13 -89.7477 14 -89.7347 15 -89.8166
16 -89.8618 17 -89.9064 18 -89.7178 19 -90.0749 20 -89.7511
21 -90.0880 22 -89.7380 23 -89.7909 24 -89.7395 25 -89.7334
26 -89.9615 27 -89.8802 28 -89.5914 29 -90.0943 30 -89.6155
31 -90.0847 32 -89.7243 33 -89.7546 34 -89.7217 35 -89.7892
36 -89.8389 37 -90.0211 38 -89.7585 39 -90.0753 40 -89.7669
41 -90.0854 42 -90.6434 43 -76.3547 44 -76.6768 45 -76.8763
46 -76.8755 47 -76.6062 48 -76.4373 49 -76.8753 50 -76.8791
51 -76.4533 52 -76.6403 53 -76.8687 54 -76.8747 55 -76.6830
56 -76.6235 57 -76.8760 58 -76.8696 59 -39.9051 60 -40.1825
61 -40.2121 62 -39.7993 63 -40.3508 64 -40.2088 65 -40.1872
66 -40.2160 67 -39.8038 68 -40.1933 69 -40.2088 70 -39.8895
71 -40.2111 72 -40.1798 73 -37.8710 74 -69.0920 75 -80.8009
76 -80.4058 77 -80.6212 78 -80.5697 79 -78.0149 80 -79.5827
E-fermi : -0.7649 XC(G=0): -5.5311 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8551 2.00000
3 -24.6111 2.00000
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144 -2.2229 2.00000
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149 -2.1420 2.00000
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160 -1.3416 2.00035
161 -1.0320 2.06768
162 -0.8497 1.65140
163 -0.7255 0.67409
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166 0.7392 -0.00000
167 0.7457 -0.00000
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175 1.1423 -0.00000
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182 1.8204 -0.00000
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184 2.1804 -0.00000
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186 2.3268 -0.00000
187 2.3568 -0.00000
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200 3.1991 -0.00000
201 3.2614 -0.00000
202 3.2836 -0.00000
203 3.3048 -0.00000
204 3.3247 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.8557 2.00000
3 -24.6110 2.00000
4 -24.2687 2.00000
5 -22.8543 2.00000
6 -22.2640 2.00000
7 -21.4577 2.00000
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9 -21.4241 2.00000
10 -21.4213 2.00000
11 -21.3262 2.00000
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13 -20.7779 2.00000
14 -20.7651 2.00000
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17 -20.7224 2.00000
18 -20.7178 2.00000
19 -20.6406 2.00000
20 -20.5118 2.00000
21 -20.4676 2.00000
22 -20.3328 2.00000
23 -15.6435 2.00000
24 -11.7308 2.00000
25 -11.7191 2.00000
26 -11.1051 2.00000
27 -11.0971 2.00000
28 -10.8846 2.00000
29 -10.8468 2.00000
30 -10.7247 2.00000
31 -10.7131 2.00000
32 -10.6610 2.00000
33 -10.5817 2.00000
34 -10.4478 2.00000
35 -10.4292 2.00000
36 -10.2639 2.00000
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38 -10.1837 2.00000
39 -10.1756 2.00000
40 -9.6912 2.00000
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43 -9.4851 2.00000
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45 -9.3701 2.00000
46 -9.3038 2.00000
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48 -9.2894 2.00000
49 -9.2343 2.00000
50 -8.6430 2.00000
51 -8.5720 2.00000
52 -8.5645 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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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 29732.44464-35439.46657 29270.18082 120.24058 26.84870 57.49560
Hartree 34154.76105-29095.10263 33200.63088 48.09447 28.61813 38.17895
E(xc) -1327.82017 -1329.25806 -1327.08941 0.33217 -0.08151 -0.08002
Local -68149.32467 60266.55794-66688.63171 -165.34730 -61.31544 -100.66495
n-local 892.55642 905.42117 909.52417 -0.32805 0.06915 2.81388
augment -22.82382 -20.01817 -24.80748 -0.54543 0.11653 1.19011
Kinetic 4567.25784 4547.57378 4497.28667 -4.48832 4.38284 0.91391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3920576 -19.7358861 -18.3493984 -2.0418803 -1.3615902 -0.1525018
in kB -6.3927102 -15.0339532 -13.9777863 -1.5554170 -1.0372011 -0.1161693
external PRESSURE = -11.8014832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.348E+02 -.529E+01 0.880E+00 0.464E+01 0.278E-04 -.325E-03 -.376E-04
-.331E+02 -.117E+03 0.253E+02 0.382E+02 0.123E+03 -.258E+02 -.518E+01 -.603E+01 0.434E+00 -.473E-03 0.118E-02 0.479E-03
0.360E+02 -.815E+02 0.313E+02 -.411E+02 0.823E+02 -.357E+02 0.504E+01 -.826E+00 0.450E+01 0.193E-03 0.117E-02 0.203E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.825E+00 -.469E+01 0.812E-04 -.338E-03 0.401E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.867E+00 0.470E+01 0.147E-03 -.586E-03 -.124E-03
0.353E+02 -.842E+02 -.341E+02 -.405E+02 0.853E+02 0.387E+02 0.508E+01 -.972E+00 -.457E+01 0.130E-03 0.104E-02 -.218E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.842E+00 -.470E+01 0.137E-03 -.578E-03 0.173E-03
-.413E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.834E+00 0.466E+01 -.188E-04 -.322E-03 0.670E-06
0.423E+01 -.575E+02 0.452E+00 -.402E+01 0.513E+02 -.981E+00 -.238E+00 0.674E+01 0.763E+00 0.457E-03 -.285E-02 -.529E-03
0.550E+02 -.540E+03 -.910E+02 -.609E+02 0.552E+03 0.951E+02 0.591E+01 -.117E+02 -.421E+01 0.406E-02 0.154E-02 -.375E-02
-.206E+03 -.796E+03 -.788E+02 0.249E+03 0.812E+03 0.704E+02 -.439E+02 -.163E+02 0.850E+01 -.851E-02 0.360E-02 -.649E-02
0.850E+02 -.797E+03 0.347E+03 -.951E+02 0.808E+03 -.391E+03 0.101E+02 -.112E+02 0.448E+02 0.668E-02 0.502E-02 0.836E-02
0.472E+02 -.798E+03 -.328E+03 -.606E+02 0.815E+03 0.371E+03 0.136E+02 -.171E+02 -.428E+02 -.415E-02 0.344E-02 -.120E-01
0.177E+03 -.750E+03 -.924E+01 -.207E+03 0.759E+03 0.207E+02 0.307E+02 -.914E+01 -.120E+02 0.861E-02 0.599E-02 0.379E-02
0.260E+02 -.840E+03 -.442E+02 -.276E+02 0.886E+03 0.495E+02 0.153E+01 -.467E+02 -.531E+01 0.141E-02 -.124E-01 -.216E-02
-.209E+03 -.802E+03 0.259E+03 0.227E+03 0.811E+03 -.267E+03 -.182E+02 -.975E+01 0.733E+01 -.891E-02 0.113E-02 0.191E-01
-----------------------------------------------------------------------------------------------
-.826E+02 0.525E+02 0.379E+02 -.199E-12 -.261E-11 0.114E-12 0.827E+02 -.526E+02 -.379E+02 0.588E-02 0.139E+00 0.545E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50665 7.79161 0.68018 0.000226 0.002534 -0.000576
6.51108 9.75634 4.81819 -0.001849 0.000402 -0.018285
0.75871 7.78495 2.08738 0.001282 -0.002016 0.001282
0.75829 9.71206 3.44044 0.005382 0.001571 0.019345
6.57877 13.73150 4.74470 -0.101277 -0.243458 -0.110534
0.78976 13.61705 3.31901 0.088720 0.039348 0.116054
6.49428 11.62402 0.71789 0.071172 -0.035059 -0.021615
6.47872 5.81828 4.79180 0.001322 -0.000879 -0.009173
0.76136 11.61460 2.08327 0.019924 0.008643 0.036408
0.72977 5.79933 3.40082 0.003079 0.002437 0.007880
2.58094 16.76480 5.63146 0.209057 -0.536860 0.192955
6.51053 7.79993 6.12175 -0.002880 0.001564 0.005018
6.50875 9.73502 10.17954 0.004571 -0.025818 -0.021437
0.76080 7.82573 7.52458 0.004783 -0.011106 -0.008252
0.76684 9.80986 8.80826 0.000033 0.009650 0.043896
6.51443 13.60387 10.29153 0.118217 -0.027752 -0.018361
0.77215 13.74633 8.92529 0.004714 -0.673627 0.152046
6.52011 11.75683 6.07768 0.007681 -0.001122 0.002626
6.47907 5.79929 10.21531 -0.002150 0.002107 -0.006495
0.76718 11.78581 7.48611 0.011177 0.265126 0.144813
0.73256 5.82704 8.83115 0.000949 -0.007464 0.011659
2.67523 7.79138 0.68130 0.001392 0.002030 -0.001873
2.67949 9.74738 4.80713 0.001699 0.086588 0.000745
4.59143 7.79637 2.08703 0.001060 -0.010924 0.005015
4.60002 9.72153 3.44568 -0.007136 -0.037557 0.022639
2.70679 13.71550 4.70723 0.135875 0.092889 0.012249
4.65229 13.67348 3.36130 -0.063601 0.020185 0.085421
2.70421 11.62285 0.73707 -0.041629 -0.030799 -0.022888
2.64565 5.81127 4.78979 -0.000414 0.009495 -0.008234
4.61044 11.65401 2.13894 0.007679 -0.039559 -0.067102
4.56269 5.80867 3.40237 0.000062 0.005086 0.002038
2.67276 7.79384 6.12032 0.006231 0.021299 -0.002743
2.68601 9.73749 10.18585 -0.003528 -0.001070 -0.019193
4.59134 7.81037 7.51525 -0.001011 -0.000739 0.010949
4.59693 9.78813 8.80083 0.001567 -0.011802 0.023063
2.69263 13.59943 10.31142 -0.129937 -0.071851 0.008878
4.59560 13.67311 8.92828 -0.045502 0.012306 -0.112022
2.68956 11.74378 6.09041 -0.025565 0.230419 -0.059328
2.64818 5.79911 10.21660 -0.000026 0.001099 -0.006085
4.60699 11.77054 7.49464 -0.012174 -0.042847 0.023079
4.56311 5.81778 8.82956 0.000311 0.000188 0.003433
4.60888 16.71604 8.07476 -0.196142 -0.025887 -0.044420
2.76353 15.10952 5.57987 -0.044174 0.005786 0.049301
0.86045 14.93084 2.27767 0.002655 0.028094 -0.040664
2.56301 4.50836 5.85883 0.000603 0.004994 0.001817
0.64473 4.48902 2.34057 0.001450 -0.000274 0.000013
2.78586 14.91937 0.50208 0.050767 0.041706 0.054390
0.93479 15.26717 8.41315 0.421471 0.108904 0.236225
2.56196 4.49332 0.44497 0.001201 0.002884 -0.002619
0.64753 4.54336 7.73912 0.000740 0.002253 0.000885
6.60625 15.00508 5.78657 0.148673 0.134696 0.100234
4.70505 14.97123 2.29955 0.069832 -0.007958 -0.065076
6.39278 4.51749 5.86306 0.000292 -0.004045 0.000421
4.47951 4.50000 2.33994 0.000186 0.000655 0.000012
6.60598 14.93605 0.47211 -0.035554 0.035900 0.055440
4.56093 15.07260 8.05943 0.179165 0.319664 0.116213
6.39425 4.49357 0.44361 0.002062 0.003880 -0.003873
4.47776 4.52961 7.74314 0.001348 -0.004698 0.000105
0.09862 15.03840 1.62617 -0.038532 -0.001817 -0.028832
7.15280 4.43615 6.51572 0.003778 -0.002428 0.002481
1.40349 4.40080 1.68894 0.002680 -0.002700 -0.004187
2.01713 15.03720 1.14803 0.010102 0.014032 -0.000587
0.58315 15.81546 7.70116 -0.252347 0.281219 -0.438628
7.15273 4.40455 1.09568 0.001995 -0.003997 0.001506
1.41016 4.45046 7.09100 0.001878 -0.003151 -0.003944
7.26405 15.73253 5.70913 -0.139098 0.064846 -0.073132
3.94328 15.05642 1.63909 -0.032382 0.004807 0.047317
3.32194 4.42399 6.51190 0.006149 0.000909 0.002007
5.23777 4.41008 1.68782 0.002722 -0.000483 -0.002727
5.85066 15.04252 1.13262 -0.048081 0.057358 0.035704
3.32087 4.40680 1.09673 0.001234 -0.003072 0.002555
5.23900 4.44326 7.09239 0.003632 -0.005521 -0.003802
3.36696 19.00079 7.05949 -0.037029 0.534640 0.231961
3.44080 17.36116 6.99884 -0.079744 0.397691 -0.016822
6.11192 17.20338 7.79887 -0.487450 -0.158556 0.084600
2.21813 17.13831 4.11630 -0.033536 0.430864 0.121663
4.18200 17.23961 9.52674 0.221999 -0.173625 -0.120539
0.98584 16.89619 6.24794 0.856871 -0.055240 -0.478008
3.33216 19.97775 7.16813 -0.010166 -0.293794 -0.084391
4.42130 17.54783 5.28629 -0.828739 -0.731192 -0.149895
-----------------------------------------------------------------------------------
total drift: 0.042075 -0.023922 0.097879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0761179710 eV
energy without entropy= -445.0274774682 energy(sigma->0) = -445.05990447
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.925 0.168 1.797
6 0.710 0.926 0.153 1.789
7 0.726 0.941 0.060 1.727
8 0.706 0.915 0.148 1.770
9 0.726 0.938 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.600 0.875 0.433 1.909
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.702
16 0.713 0.927 0.153 1.793
17 0.705 0.918 0.184 1.807
18 0.726 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.690
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.704 0.909 0.168 1.781
27 0.712 0.918 0.153 1.783
28 0.726 0.940 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.727 0.939 0.059 1.724
31 0.706 0.916 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.929 0.061 1.713
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.926 0.154 1.792
37 0.706 0.918 0.168 1.791
38 0.725 0.914 0.055 1.694
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 0.622 0.939 0.474 2.036
43 1.236 2.963 0.005 4.204
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.238 2.976 0.009 4.223
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.245 2.944 0.010 4.198
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.965 0.005 4.208
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 0.136 0.006 0.000 0.143
63 0.147 0.006 0.000 0.154
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 0.131 0.007 0.000 0.139
74 1.021 2.040 0.007 3.068
75 1.475 3.744 0.006 5.224
76 1.475 3.748 0.006 5.229
77 1.475 3.744 0.006 5.225
78 1.471 3.738 0.004 5.213
79 1.471 3.742 0.007 5.219
80 1.492 3.625 0.002 5.119
--------------------------------------------------
tot 61.81 110.27 4.98 177.06
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 816.066
User time (sec): 814.162
System time (sec): 1.904
Elapsed time (sec): 816.152
Maximum memory used (kb): 1582420.
Average memory used (kb): N/A
Minor page faults: 170531
Major page faults: 0
Voluntary context switches: 9065