iterations/neb0_image06_iter51_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 19:37:37
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 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.538 0.307- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.850 0.459 0.066- 13 2.34 9 2.35 30 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.318 0.656 0.521- 76 1.59 43 1.61 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.850 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.104 0.542 0.826- 48 1.67 36 2.33 16 2.35 20 2.41
18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.692- 18 2.36 38 2.36 15 2.40 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.538 0.430- 43 1.69 27 2.34 6 2.35 38 2.37
27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.194- 25 2.34 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.36 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.350 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34
37 0.597 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.691- 38 2.36 18 2.36 35 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 0.602 0.659 0.739- 77 1.59 75 1.60 56 1.60 74 1.79
43 0.355 0.593 0.519- 11 1.61 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.141 0.602 0.768- 63 0.97 17 1.67
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 0.858 0.592 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 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 1.69
56 0.594 0.596 0.743- 42 1.60 37 1.69
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.052 0.620 0.720- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.621 0.520- 51 0.97
67 0.514 0.594 0.152- 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 0.432 0.754 0.656- 79 0.94
74 0.471 0.687 0.619- 80 1.51 11 1.77 42 1.79
75 0.796 0.680 0.717- 42 1.60
76 0.313 0.680 0.386- 11 1.59
77 0.539 0.683 0.867- 42 1.59
78 0.127 0.669 0.573- 11 1.61
79 0.430 0.791 0.666- 73 0.94
80 0.602 0.701 0.520- 74 1.51
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)
0.849124680 0.307637000 0.063379150
0.849810710 0.385185860 0.444010370
0.099079590 0.307460760 0.192249470
0.099127050 0.383569360 0.318260610
0.856409760 0.540571610 0.436916330
0.102678750 0.537549090 0.307221970
0.849846330 0.458929210 0.065876060
0.845336310 0.229717940 0.442004170
0.099757890 0.458639640 0.191974960
0.095176030 0.228977620 0.314051860
0.318455080 0.655525380 0.520763090
0.849415410 0.307995460 0.565423220
0.849545130 0.384187680 0.938394510
0.099365740 0.308990270 0.693584260
0.100102480 0.387428960 0.813303580
0.850461660 0.537763120 0.948114240
0.103902820 0.542283920 0.825910070
0.850994880 0.463803530 0.563343460
0.845333810 0.228964660 0.942436080
0.099831270 0.466489910 0.691919220
0.095532600 0.229997310 0.815131970
0.349115050 0.307645730 0.063423440
0.349099120 0.385585080 0.443616580
0.599090970 0.307745460 0.192280810
0.599894790 0.383831230 0.318761830
0.354629990 0.538032390 0.430111960
0.607983300 0.538933320 0.309083000
0.351622460 0.458460840 0.068595800
0.345226360 0.229597970 0.441811960
0.601940420 0.459488930 0.194053270
0.595337230 0.229283720 0.314144180
0.348888100 0.308097220 0.564969690
0.350041740 0.384330940 0.939179350
0.599002270 0.308378470 0.692966810
0.599442760 0.386294400 0.813122020
0.349984020 0.536345630 0.952039490
0.597430780 0.538930180 0.825053790
0.349655760 0.464035940 0.563990370
0.345502990 0.228943170 0.942581840
0.600468750 0.464410800 0.690592190
0.595322900 0.229668740 0.814900870
0.602009680 0.658778470 0.739036280
0.354950260 0.592953730 0.518837350
0.111300300 0.590144000 0.211549150
0.334614340 0.178078090 0.540621730
0.084254800 0.177144000 0.216130040
0.364414270 0.589186500 0.046466340
0.141322110 0.602336680 0.768239720
0.334392890 0.177282140 0.040934970
0.084607510 0.179187110 0.714368920
0.857758940 0.592439760 0.533156980
0.613711730 0.591331550 0.213156950
0.834357120 0.178261930 0.540949010
0.584615190 0.177528310 0.216028050
0.860974050 0.590271040 0.044107650
0.593637920 0.595550440 0.742797540
0.834509630 0.177305150 0.040780700
0.584503370 0.178674620 0.714680480
0.012223270 0.593203180 0.150348570
0.933402750 0.175240890 0.601316790
0.183084920 0.173834670 0.155809690
0.263850290 0.593666950 0.105506260
0.051800410 0.620426960 0.720321930
0.933319960 0.173958480 0.101110770
0.183923430 0.175737190 0.654331830
0.940156400 0.621162050 0.519790010
0.513675650 0.593755260 0.152362330
0.433581820 0.174851180 0.600959680
0.683427500 0.174181810 0.155710540
0.762036940 0.594034180 0.105017500
0.433234960 0.174028990 0.101257370
0.683667510 0.175450090 0.654447580
0.431696990 0.753974150 0.656471430
0.471193900 0.687155680 0.618785040
0.795987230 0.679606720 0.716863120
0.313206540 0.680093930 0.386139310
0.539065690 0.682680450 0.867208720
0.127124250 0.669416500 0.573137850
0.429917560 0.791017180 0.666252210
0.601562950 0.700795820 0.519713040
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)
0.84912468 0.30763700 0.06337915
0.84981071 0.38518586 0.44401037
0.09907959 0.30746076 0.19224947
0.09912705 0.38356936 0.31826061
0.85640976 0.54057161 0.43691633
0.10267875 0.53754909 0.30722197
0.84984633 0.45892921 0.06587606
0.84533631 0.22971794 0.44200417
0.09975789 0.45863964 0.19197496
0.09517603 0.22897762 0.31405186
0.31845508 0.65552538 0.52076309
0.84941541 0.30799546 0.56542322
0.84954513 0.38418768 0.93839451
0.09936574 0.30899027 0.69358426
0.10010248 0.38742896 0.81330358
0.85046166 0.53776312 0.94811424
0.10390282 0.54228392 0.82591007
0.85099488 0.46380353 0.56334346
0.84533381 0.22896466 0.94243608
0.09983127 0.46648991 0.69191922
0.09553260 0.22999731 0.81513197
0.34911505 0.30764573 0.06342344
0.34909912 0.38558508 0.44361658
0.59909097 0.30774546 0.19228081
0.59989479 0.38383123 0.31876183
0.35462999 0.53803239 0.43011196
0.60798330 0.53893332 0.30908300
0.35162246 0.45846084 0.06859580
0.34522636 0.22959797 0.44181196
0.60194042 0.45948893 0.19405327
0.59533723 0.22928372 0.31414418
0.34888810 0.30809722 0.56496969
0.35004174 0.38433094 0.93917935
0.59900227 0.30837847 0.69296681
0.59944276 0.38629440 0.81312202
0.34998402 0.53634563 0.95203949
0.59743078 0.53893018 0.82505379
0.34965576 0.46403594 0.56399037
0.34550299 0.22894317 0.94258184
0.60046875 0.46441080 0.69059219
0.59532290 0.22966874 0.81490087
0.60200968 0.65877847 0.73903628
0.35495026 0.59295373 0.51883735
0.11130030 0.59014400 0.21154915
0.33461434 0.17807809 0.54062173
0.08425480 0.17714400 0.21613004
0.36441427 0.58918650 0.04646634
0.14132211 0.60233668 0.76823972
0.33439289 0.17728214 0.04093497
0.08460751 0.17918711 0.71436892
0.85775894 0.59243976 0.53315698
0.61371173 0.59133155 0.21315695
0.83435712 0.17826193 0.54094901
0.58461519 0.17752831 0.21602805
0.86097405 0.59027104 0.04410765
0.59363792 0.59555044 0.74279754
0.83450963 0.17730515 0.04078070
0.58450337 0.17867462 0.71468048
0.01222327 0.59320318 0.15034857
0.93340275 0.17524089 0.60131679
0.18308492 0.17383467 0.15580969
0.26385029 0.59366695 0.10550626
0.05180041 0.62042696 0.72032193
0.93331996 0.17395848 0.10111077
0.18392343 0.17573719 0.65433183
0.94015640 0.62116205 0.51979001
0.51367565 0.59375526 0.15236233
0.43358182 0.17485118 0.60095968
0.68342750 0.17418181 0.15571054
0.76203694 0.59403418 0.10501750
0.43323496 0.17402899 0.10125737
0.68366751 0.17545009 0.65444758
0.43169699 0.75397415 0.65647143
0.47119390 0.68715568 0.61878504
0.79598723 0.67960672 0.71686312
0.31320654 0.68009393 0.38613931
0.53906569 0.68268045 0.86720872
0.12712425 0.66941650 0.57313785
0.42991756 0.79101718 0.66625221
0.60156295 0.70079582 0.51971304
position of ions in cartesian coordinates (Angst):
6.50692734 7.79127619 0.68685633
6.51218445 9.75529413 4.81185582
0.75925681 7.78681270 2.08345749
0.75962050 9.71435433 3.44907298
6.56275363 13.69062471 4.73497587
0.78683753 13.61407576 3.32944437
6.51245741 11.62293296 0.71391599
6.47789668 5.81788249 4.79011411
0.76445469 11.61559925 2.08048256
0.72934344 5.79913300 3.40346166
2.44035312 16.60196688 5.64364500
6.50915523 7.80035462 6.12763845
6.51014929 9.73001402 10.16962529
0.76144960 7.82554938 7.51655296
0.76709531 9.81210333 8.81398236
6.51717275 13.61949633 10.27496053
0.79621770 13.73399101 8.95060217
6.52125886 11.74638096 6.10509955
6.47787752 5.79880477 10.21342483
0.76501701 11.81441676 7.49850849
0.73207587 5.82495787 8.83379709
2.67530354 7.79149729 0.68733631
2.67518147 9.76540485 4.80758822
4.59089401 7.79402307 2.08379713
4.59705377 9.72098650 3.45450483
2.71756508 13.62631592 4.66123514
4.65903683 13.64913305 3.34961283
2.69451807 11.61107093 0.74339052
2.64550412 5.81484411 4.78803108
4.61272963 11.63710854 2.10300574
4.56212873 5.80688535 3.40446216
2.67356440 7.80293181 6.12272342
2.68240486 9.73364225 10.17813080
4.59021430 7.81005481 7.50986149
4.59358981 9.78336923 8.81201474
2.68196254 13.58359669 10.31749948
4.57817181 13.64905352 8.94132244
2.67944705 11.75226702 6.11211028
2.64762396 5.79826051 10.21500447
4.60145208 11.76176080 7.48412712
4.56201891 5.81663644 8.83129260
4.61326038 16.68435529 8.00912832
2.72001934 15.01726476 5.62277526
0.85290533 14.94610497 2.29261314
2.56418315 4.51004132 5.85885825
0.64565296 4.48638437 2.34225744
2.79254299 14.92185514 0.50356781
1.08296546 15.25489923 8.32561359
2.56248616 4.48988293 0.44362291
0.64835581 4.53812859 7.74180172
6.57309253 15.00424785 5.77796081
4.70293436 14.97618110 2.31003729
6.39376205 4.51469729 5.86240507
4.47996466 4.49611748 2.34115215
6.59773024 14.94932241 0.47800607
4.54910674 15.08302955 8.04989007
6.39493075 4.49046569 0.44195105
4.47910777 4.52514916 7.74517818
0.09366814 15.02358238 1.62936654
7.15275861 4.43818583 6.51662640
1.40299805 4.40257162 1.68855012
2.02191116 15.03532791 1.14339877
0.39695172 15.71305727 7.80631604
7.15212419 4.40570726 1.09576370
1.40942364 4.45075522 7.09116417
7.20451251 15.73167431 5.63309948
3.93634787 15.03756447 1.65119018
3.32258084 4.42831595 6.51275630
5.23717328 4.41136336 1.68747561
5.83956527 15.04462845 1.13810195
3.31992282 4.40749301 1.09735245
5.23901250 4.44348407 7.09241858
3.30813720 19.09530012 7.11435157
3.61080598 17.40304218 6.70593436
6.09972974 17.21185571 7.76883202
2.40013304 17.22419489 4.18469210
4.13091429 17.28970161 9.39816637
0.97416584 16.95377616 6.21124390
3.29450125 20.03345930 7.22034843
4.60983704 17.74849510 5.63226534
--------------------------------------------------------------------------------------------------------
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 810243. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9228. 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 2373
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 : 1704
total energy-change (2. order) : 0.2093994E+04 (-0.1161145E+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 = 23417.64130925
-Hartree energ DENC = -37594.76834099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29875726
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01639797
eigenvalues EBANDS = -539.24915236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.99352808 eV
energy without entropy = 2094.00992605 energy(sigma->0) = 2093.99899407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2234336E+04 (-0.2146315E+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 = 23417.64130925
-Hartree energ DENC = -37594.76834099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29875726
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00674109
eigenvalues EBANDS = -2773.60797473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.34215524 eV
energy without entropy = -140.34889632 energy(sigma->0) = -140.34440227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3221355E+03 (-0.3189649E+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 = 23417.64130925
-Hartree energ DENC = -37594.76834099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29875726
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00333268
eigenvalues EBANDS = -3095.74006530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.47765422 eV
energy without entropy = -462.48098689 energy(sigma->0) = -462.47876511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1231340E+02 (-0.1225247E+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 = 23417.64130925
-Hartree energ DENC = -37594.76834099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29875726
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00352795
eigenvalues EBANDS = -3108.05365701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.79105064 eV
energy without entropy = -474.79457860 energy(sigma->0) = -474.79222663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4507523E+00 (-0.4503786E+00)
number of electron 325.9999995 magnetization
augmentation part 11.8150401 magnetization
Broyden mixing:
rms(total) = 0.42057E+01 rms(broyden)= 0.42016E+01
rms(prec ) = 0.43600E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -37594.76834099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29875726
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353613
eigenvalues EBANDS = -3108.50441746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.24180292 eV
energy without entropy = -475.24533905 energy(sigma->0) = -475.24298163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2926770E+02 (-0.1256340E+02)
number of electron 325.9999994 magnetization
augmentation part 9.4799089 magnetization
Broyden mixing:
rms(total) = 0.24776E+01 rms(broyden)= 0.24767E+01
rms(prec ) = 0.25042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -37986.52798290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14787852
PAW double counting = 19875.57006821 -19206.09829308
entropy T*S EENTRO = 0.00400877
eigenvalues EBANDS = -2706.59296109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97409810 eV
energy without entropy = -445.97810687 energy(sigma->0) = -445.97543436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1666145E+00 (-0.1591993E+01)
number of electron 325.9999994 magnetization
augmentation part 8.9179988 magnetization
Broyden mixing:
rms(total) = 0.10495E+01 rms(broyden)= 0.10493E+01
rms(prec ) = 0.10746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
1.1982 1.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38054.65369865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00840150
PAW double counting = 28195.45426297 -27526.04115557
entropy T*S EENTRO = 0.00336538
eigenvalues EBANDS = -2644.43507167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14071258 eV
energy without entropy = -446.14407796 energy(sigma->0) = -446.14183437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5032366E+00 (-0.1872949E+00)
number of electron 325.9999995 magnetization
augmentation part 9.1449466 magnetization
Broyden mixing:
rms(total) = 0.44709E+00 rms(broyden)= 0.44704E+00
rms(prec ) = 0.46061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
1.0383 1.0383 2.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38068.80218346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90145145
PAW double counting = 31522.94837097 -30853.26877336
entropy T*S EENTRO = 0.00321321
eigenvalues EBANDS = -2631.94273829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63747601 eV
energy without entropy = -445.64068922 energy(sigma->0) = -445.63854708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5203066E-01 (-0.5250135E-01)
number of electron 325.9999995 magnetization
augmentation part 9.2014728 magnetization
Broyden mixing:
rms(total) = 0.85743E-01 rms(broyden)= 0.85706E-01
rms(prec ) = 0.91036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
2.5034 1.0922 1.0922 1.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38115.92573773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06406800
PAW double counting = 34575.74886314 -33906.28204970
entropy T*S EENTRO = 0.00323943
eigenvalues EBANDS = -2588.71701195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58544535 eV
energy without entropy = -445.58868478 energy(sigma->0) = -445.58652516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8673040E-02 (-0.1308703E-01)
number of electron 325.9999995 magnetization
augmentation part 9.1562867 magnetization
Broyden mixing:
rms(total) = 0.51379E-01 rms(broyden)= 0.51339E-01
rms(prec ) = 0.54967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
2.4034 1.7669 0.9865 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38126.92786305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82652047
PAW double counting = 34959.01919884 -34289.51277083
entropy T*S EENTRO = 0.00323115
eigenvalues EBANDS = -2578.52561842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59411839 eV
energy without entropy = -445.59734954 energy(sigma->0) = -445.59519544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.4291728E-02 (-0.2116742E-02)
number of electron 325.9999995 magnetization
augmentation part 9.1700866 magnetization
Broyden mixing:
rms(total) = 0.19501E-01 rms(broyden)= 0.19485E-01
rms(prec ) = 0.23033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
2.5479 1.9279 1.1147 0.9954 1.0434 1.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38125.94623658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69728484
PAW double counting = 34798.66041938 -34129.02743372
entropy T*S EENTRO = 0.00321629
eigenvalues EBANDS = -2579.50884378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59841012 eV
energy without entropy = -445.60162641 energy(sigma->0) = -445.59948221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2352226E-02 (-0.5586516E-03)
number of electron 325.9999995 magnetization
augmentation part 9.1727868 magnetization
Broyden mixing:
rms(total) = 0.11172E-01 rms(broyden)= 0.11167E-01
rms(prec ) = 0.14389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
2.7990 2.4632 0.9519 1.1166 1.1166 1.0484 1.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38128.67616734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86630223
PAW double counting = 34796.09452399 -34126.46494822
entropy T*S EENTRO = 0.00321534
eigenvalues EBANDS = -2576.94687180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60076234 eV
energy without entropy = -445.60397768 energy(sigma->0) = -445.60183412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2568722E-02 (-0.3196045E-03)
number of electron 325.9999995 magnetization
augmentation part 9.1673360 magnetization
Broyden mixing:
rms(total) = 0.68559E-02 rms(broyden)= 0.68498E-02
rms(prec ) = 0.91417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
2.6894 2.3153 1.0476 1.0476 1.0899 1.0899 0.9989 0.9989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.55203680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95958302
PAW double counting = 34765.06664780 -34095.42933613
entropy T*S EENTRO = 0.00321076
eigenvalues EBANDS = -2575.17458318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60333106 eV
energy without entropy = -445.60654183 energy(sigma->0) = -445.60440132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7173884E-03 (-0.5411225E-04)
number of electron 325.9999995 magnetization
augmentation part 9.1702616 magnetization
Broyden mixing:
rms(total) = 0.47768E-02 rms(broyden)= 0.47744E-02
rms(prec ) = 0.72675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
2.7732 2.2496 1.4697 1.0509 1.0509 1.1174 1.1174 0.9762 0.7110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.36352906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94942192
PAW double counting = 34762.00578331 -34092.36998114
entropy T*S EENTRO = 0.00321089
eigenvalues EBANDS = -2575.35213783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60404845 eV
energy without entropy = -445.60725934 energy(sigma->0) = -445.60511875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1827176E-02 (-0.4922776E-04)
number of electron 325.9999995 magnetization
augmentation part 9.1703857 magnetization
Broyden mixing:
rms(total) = 0.31769E-02 rms(broyden)= 0.31742E-02
rms(prec ) = 0.51332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
3.3434 2.4250 2.2409 0.9973 0.9973 1.0559 1.0559 1.0885 0.8824 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.79589925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97438449
PAW double counting = 34754.43510304 -34084.80810767
entropy T*S EENTRO = 0.00321074
eigenvalues EBANDS = -2574.93775044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60587563 eV
energy without entropy = -445.60908637 energy(sigma->0) = -445.60694588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2480847E-02 (-0.4129906E-04)
number of electron 325.9999995 magnetization
augmentation part 9.1707549 magnetization
Broyden mixing:
rms(total) = 0.30520E-02 rms(broyden)= 0.30509E-02
rms(prec ) = 0.37813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
3.8346 2.5604 2.3772 1.0066 1.0066 1.0484 1.0484 1.0323 1.0323 0.9356
0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38131.03319075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98623235
PAW double counting = 34743.73315535 -34074.10894123
entropy T*S EENTRO = 0.00320943
eigenvalues EBANDS = -2574.71200508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60835648 eV
energy without entropy = -445.61156591 energy(sigma->0) = -445.60942629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1075591E-02 (-0.2922299E-04)
number of electron 325.9999995 magnetization
augmentation part 9.1718573 magnetization
Broyden mixing:
rms(total) = 0.18775E-02 rms(broyden)= 0.18756E-02
rms(prec ) = 0.23142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
4.0946 2.5781 2.4437 1.0938 1.0938 1.1147 1.1147 1.0473 0.9909 0.9909
0.8336 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.91727420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98500382
PAW double counting = 34748.16364606 -34078.53863736
entropy T*S EENTRO = 0.00320923
eigenvalues EBANDS = -2574.82856307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60943207 eV
energy without entropy = -445.61264129 energy(sigma->0) = -445.61050181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5711430E-03 (-0.1522115E-04)
number of electron 325.9999995 magnetization
augmentation part 9.1717886 magnetization
Broyden mixing:
rms(total) = 0.21413E-02 rms(broyden)= 0.21395E-02
rms(prec ) = 0.23664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
5.0272 2.7379 2.2976 1.8547 0.9900 0.9900 1.0007 1.0007 1.0690 1.0690
1.0450 0.8318 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.73179421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98387572
PAW double counting = 34757.21868477 -34087.59352001
entropy T*S EENTRO = 0.00320936
eigenvalues EBANDS = -2575.01364229
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61000321 eV
energy without entropy = -445.61321257 energy(sigma->0) = -445.61107300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2686924E-03 (-0.4169200E-05)
number of electron 325.9999995 magnetization
augmentation part 9.1713396 magnetization
Broyden mixing:
rms(total) = 0.16899E-02 rms(broyden)= 0.16896E-02
rms(prec ) = 0.18327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
6.3004 2.9864 2.3655 2.3655 1.0489 1.0489 0.9102 0.9102 0.9887 0.9887
0.9378 0.9378 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.60409210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98256864
PAW double counting = 34760.02513238 -34090.39984623
entropy T*S EENTRO = 0.00320953
eigenvalues EBANDS = -2575.14042756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61027190 eV
energy without entropy = -445.61348143 energy(sigma->0) = -445.61134174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1322899E-03 (-0.5239891E-05)
number of electron 325.9999995 magnetization
augmentation part 9.1714921 magnetization
Broyden mixing:
rms(total) = 0.59416E-03 rms(broyden)= 0.59257E-03
rms(prec ) = 0.68522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
6.5488 3.0646 2.3980 2.2897 1.0409 1.0409 0.9811 0.9811 0.9575 0.9575
1.0033 1.0033 0.9739 0.9739 0.6906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.41889784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97858857
PAW double counting = 34760.99240970 -34091.36553634
entropy T*S EENTRO = 0.00320974
eigenvalues EBANDS = -2575.32336147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61040419 eV
energy without entropy = -445.61361393 energy(sigma->0) = -445.61147410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4186479E-04 (-0.8754462E-06)
number of electron 325.9999995 magnetization
augmentation part 9.1712894 magnetization
Broyden mixing:
rms(total) = 0.42069E-03 rms(broyden)= 0.42047E-03
rms(prec ) = 0.50054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
6.7384 3.0705 2.4702 2.2472 1.0621 1.0621 1.2513 1.2513 0.9737 0.9737
0.9610 0.9610 0.8986 0.8986 0.8115 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.36568386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97905732
PAW double counting = 34760.43817013 -34090.81180798
entropy T*S EENTRO = 0.00320973
eigenvalues EBANDS = -2575.37657486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61044606 eV
energy without entropy = -445.61365579 energy(sigma->0) = -445.61151597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4220228E-04 (-0.3580949E-06)
number of electron 325.9999995 magnetization
augmentation part 9.1712320 magnetization
Broyden mixing:
rms(total) = 0.28941E-03 rms(broyden)= 0.28930E-03
rms(prec ) = 0.35442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
7.2987 3.1350 2.4166 2.4166 1.7323 1.0347 1.0347 0.9877 0.9877 1.0563
1.0563 1.1064 1.1064 0.9049 0.9049 0.8524 0.7504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.28655032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97878068
PAW double counting = 34759.28095680 -34089.65434015
entropy T*S EENTRO = 0.00320968
eigenvalues EBANDS = -2575.45572841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61048826 eV
energy without entropy = -445.61369794 energy(sigma->0) = -445.61155815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3517529E-04 (-0.1966757E-06)
number of electron 325.9999995 magnetization
augmentation part 9.1712244 magnetization
Broyden mixing:
rms(total) = 0.20633E-03 rms(broyden)= 0.20626E-03
rms(prec ) = 0.24775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7247
7.5152 3.4688 2.5010 2.3201 2.3201 1.0593 1.0593 1.2161 1.2161 0.9741
0.9741 0.9520 0.9520 0.9965 0.9965 0.8752 0.8752 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.19551659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97820969
PAW double counting = 34757.88027289 -34088.25371204
entropy T*S EENTRO = 0.00320964
eigenvalues EBANDS = -2575.54617047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61052343 eV
energy without entropy = -445.61373307 energy(sigma->0) = -445.61159331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2144143E-04 (-0.2388629E-06)
number of electron 325.9999995 magnetization
augmentation part 9.1712522 magnetization
Broyden mixing:
rms(total) = 0.11809E-03 rms(broyden)= 0.11795E-03
rms(prec ) = 0.14059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7426
7.7607 3.8669 2.8716 2.2887 2.2887 1.0494 1.0494 1.1963 1.1963 0.9857
0.9857 1.1331 1.1331 0.8945 0.8945 0.9319 0.9319 0.8253 0.8253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.11494543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97739680
PAW double counting = 34757.26621876 -34087.63981988
entropy T*S EENTRO = 0.00320962
eigenvalues EBANDS = -2575.62578821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61054488 eV
energy without entropy = -445.61375450 energy(sigma->0) = -445.61161475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.9400796E-05 (-0.1394412E-06)
number of electron 325.9999995 magnetization
augmentation part 9.1712522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23417.64130925
-Hartree energ DENC = -38130.07994178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97753480
PAW double counting = 34757.47845682 -34087.85203486
entropy T*S EENTRO = 0.00320961
eigenvalues EBANDS = -2575.66096233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61055428 eV
energy without entropy = -445.61376389 energy(sigma->0) = -445.61162415
--------------------------------------------------------------------------------------------------------
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 -89.2957 2 -89.3319 3 -89.2932 4 -89.3089 5 -89.6515
6 -89.6064 7 -89.2060 8 -89.6499 9 -89.2084 10 -89.6445
11 -91.6011 12 -89.2560 13 -89.3095 14 -89.2745 15 -89.3800
16 -89.5680 17 -89.5799 18 -89.3350 19 -89.6400 20 -89.3667
21 -89.6518 22 -89.2899 23 -89.3541 24 -89.2963 25 -89.3097
26 -89.8201 27 -89.5960 28 -89.1710 29 -89.6539 30 -89.2075
31 -89.6438 32 -89.2640 33 -89.3139 34 -89.2668 35 -89.3632
36 -89.4933 37 -89.8096 38 -89.3739 39 -89.6380 40 -89.3881
41 -89.6494 42 -91.3822 43 -76.9944 44 -76.4953 45 -76.4638
46 -76.4654 47 -76.4171 48 -76.4226 49 -76.4649 50 -76.4682
51 -76.4950 52 -76.4743 53 -76.4563 54 -76.4640 55 -76.4684
56 -76.8610 57 -76.4667 58 -76.4594 59 -39.6957 60 -39.7771
61 -39.8076 62 -39.6747 63 -40.4257 64 -39.8074 65 -39.7806
66 -40.6141 67 -39.6352 68 -39.7861 69 -39.8063 70 -39.6854
71 -39.8072 72 -39.7747 73 -39.5508 74 -71.1503 75 -81.4738
76 -81.5028 77 -81.2879 78 -81.9930 79 -79.1114 80 -81.8675
E-fermi : -0.0687 XC(G=0): -5.5281 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3225 2.00000
2 -26.0235 2.00000
3 -25.7733 2.00000
4 -25.5494 2.00000
5 -25.3007 2.00000
6 -23.5600 2.00000
7 -21.2667 2.00000
8 -21.1982 2.00000
9 -21.1551 2.00000
10 -21.0616 2.00000
11 -20.8859 2.00000
12 -20.7899 2.00000
13 -20.6967 2.00000
14 -20.6834 2.00000
15 -20.6691 2.00000
16 -20.6676 2.00000
17 -20.6655 2.00000
18 -20.6625 2.00000
19 -20.6615 2.00000
20 -20.2300 2.00000
21 -20.1692 2.00000
22 -20.1255 2.00000
23 -16.6024 2.00000
24 -11.8744 2.00000
25 -11.2672 2.00000
26 -11.0752 2.00000
27 -10.8078 2.00000
28 -10.7628 2.00000
29 -10.6044 2.00000
30 -10.3809 2.00000
31 -10.3077 2.00000
32 -10.2099 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.128 26.691 0.002 0.001 0.000 0.003 0.001 0.000
26.691 37.250 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29625.13549-35076.92048 28869.36063 90.94709 -37.29490 -37.03624
Hartree 34025.06735-28771.41624 32876.33117 29.06175 -2.20693 15.89469
E(xc) -1328.74637 -1329.77795 -1327.44015 0.28114 -0.06560 -0.16030
Local -67909.56009 59578.89044-65969.65455 -114.81438 29.04015 3.55323
n-local 904.62639 903.72585 906.45244 0.39325 -2.22360 -1.18854
augment -25.07504 -19.41950 -23.71139 -0.65726 0.96121 2.82593
Kinetic 4564.55667 4551.32195 4502.77765 -5.64451 11.60255 15.04916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5610628 -19.0392763 -21.3275490 -0.4329244 -0.1871207 -1.0620761
in kB 0.4273936 -14.5033057 -16.2464139 -0.3297832 -0.1425405 -0.8090441
external PRESSURE = -10.1074420 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50693 7.79128 0.68686 0.002697 0.011185 -0.016538
6.51218 9.75529 4.81186 -0.009801 0.001560 0.021969
0.75926 7.78681 2.08346 0.004889 0.007838 0.023325
0.75962 9.71435 3.44907 0.000633 0.000761 0.002683
6.56275 13.69062 4.73498 0.003685 -0.041138 -0.004598
0.78684 13.61408 3.32944 -0.024182 -0.048654 -0.006299
6.51246 11.62293 0.71392 0.002513 0.020222 -0.057674
6.47790 5.81788 4.79011 0.001872 0.012226 0.002221
0.76445 11.61560 2.08048 -0.024754 -0.015149 -0.004776
0.72934 5.79913 3.40346 0.003790 0.015803 0.004172
2.44035 16.60197 5.64365 0.030217 -0.089065 0.147687
6.50916 7.80035 6.12764 0.005339 0.000310 -0.016587
6.51015 9.73001 10.16963 0.016926 0.011737 0.009719
0.76145 7.82555 7.51655 0.005067 0.011932 0.023047
0.76710 9.81210 8.81398 -0.002964 0.002619 -0.049704
6.51717 13.61950 10.27496 0.055033 0.031870 -0.022451
0.79622 13.73399 8.95060 0.005810 -0.115152 0.089572
6.52126 11.74638 6.10510 0.002699 -0.023589 -0.021673
6.47788 5.79880 10.21342 0.004256 0.012365 -0.000158
0.76502 11.81442 7.49851 -0.003409 -0.030098 0.054517
0.73208 5.82496 8.83380 0.003334 0.026557 -0.008081
2.67530 7.79150 0.68734 0.000506 -0.005861 -0.016483
2.67518 9.76540 4.80759 0.012935 -0.034099 0.018658
4.59089 7.79402 2.08380 -0.000063 0.018615 0.033207
4.59705 9.72099 3.45450 0.004885 0.015987 -0.008744
2.71757 13.62632 4.66124 -0.018602 0.075416 0.039773
4.65904 13.64913 3.34961 0.011016 -0.048404 0.023619
2.69452 11.61107 0.74339 0.019908 -0.033038 0.003593
2.64550 5.81484 4.78803 -0.000302 0.023805 0.004237
4.61273 11.63711 2.10301 0.042218 -0.023760 -0.022561
4.56213 5.80689 3.40446 -0.000395 0.011789 0.002484
2.67356 7.80293 6.12272 -0.002476 -0.002054 -0.023690
2.68240 9.73364 10.17813 -0.013413 -0.012890 0.011347
4.59021 7.81005 7.50986 -0.005332 0.001348 0.014624
4.59359 9.78337 8.81201 0.001805 -0.001365 -0.026574
2.68196 13.58360 10.31750 0.078545 -0.007475 0.032263
4.57817 13.64905 8.94132 0.060171 0.128494 -0.083855
2.67945 11.75227 6.11211 -0.009426 -0.102974 -0.002656
2.64762 5.79826 10.21500 -0.000248 0.012439 0.001873
4.60145 11.76176 7.48413 -0.001155 -0.013345 0.049619
4.56202 5.81664 8.83129 0.000865 0.012579 0.000452
4.61326 16.68436 8.00913 0.064948 0.100780 0.081763
2.72002 15.01726 5.62278 -0.220202 0.240861 -0.134380
0.85291 14.94610 2.29261 -0.000973 -0.008173 0.032979
2.56418 4.51004 5.85886 -0.005964 0.016756 -0.003123
0.64565 4.48638 2.34226 -0.005314 0.011447 0.006220
2.79254 14.92186 0.50357 0.033428 -0.006405 0.025700
1.08297 15.25490 8.32561 -0.088675 -0.090496 -0.162145
2.56249 4.48988 0.44362 -0.005216 0.005347 -0.004495
0.64836 4.53813 7.74180 -0.005064 0.010478 0.006998
6.57309 15.00425 5.77796 -0.032163 -0.093733 0.011746
4.70293 14.97618 2.31004 0.005918 -0.015818 0.017779
6.39376 4.51470 5.86241 -0.004379 0.003298 -0.004784
4.47996 4.49612 2.34115 -0.006047 0.003911 0.005394
6.59773 14.94932 0.47801 -0.009456 0.009912 -0.001691
4.54911 15.08303 8.04989 -0.039447 -0.101176 0.047360
6.39493 4.49047 0.44195 -0.007032 0.004633 -0.005480
4.47911 4.52515 7.74518 -0.005247 0.003852 0.006990
0.09367 15.02358 1.62937 -0.022290 0.018742 -0.001260
7.15276 4.43819 6.51663 0.009632 -0.000015 0.006523
1.40300 4.40257 1.68855 0.009510 0.002169 -0.004808
2.02191 15.03533 1.14340 -0.017253 0.017805 0.017133
0.39695 15.71306 7.80632 -0.091348 -0.004310 0.096949
7.15212 4.40571 1.09576 0.009542 0.001286 0.005439
1.40942 4.45076 7.09116 0.008982 0.004342 -0.003315
7.20451 15.73167 5.63310 -0.074156 0.094701 -0.094146
3.93635 15.03756 1.65119 -0.015401 0.017252 -0.010922
3.32258 4.42832 6.51276 0.010122 0.007427 0.005314
5.23717 4.41136 1.68748 0.010089 0.000606 -0.006964
5.83957 15.04463 1.13810 -0.016237 0.012201 0.008697
3.31992 4.40749 1.09735 0.010164 0.000644 0.006940
5.23901 4.44348 7.09242 0.011423 -0.000627 -0.005456
3.30814 19.09530 7.11435 -0.014626 -0.582364 -0.102522
3.61081 17.40304 6.70593 0.526040 -0.029119 -0.553655
6.09973 17.21186 7.76883 -0.109462 -0.098288 0.037796
2.40013 17.22419 4.18469 0.226008 0.039000 0.092319
4.13091 17.28970 9.39817 -0.153980 0.037016 -0.175792
0.97417 16.95378 6.21124 0.036595 -0.093397 0.005743
3.29450 20.03346 7.22035 -0.068101 0.766483 0.137961
4.60984 17.74850 5.63227 -0.219461 -0.126377 0.389636
-----------------------------------------------------------------------------------
total drift: 0.021879 0.021159 0.027280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6105542764 eV
energy without entropy= -445.6137638897 energy(sigma->0) = -445.61162415
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.707
2 0.722 0.930 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.923 0.155 1.782
6 0.707 0.932 0.151 1.790
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.916 0.147 1.770
11 0.628 0.945 0.479 2.052
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.722 0.920 0.060 1.702
16 0.709 0.926 0.149 1.784
17 0.706 0.924 0.158 1.788
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.771
20 0.724 0.918 0.055 1.697
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.711
24 0.723 0.926 0.057 1.706
25 0.722 0.934 0.062 1.718
26 0.709 0.914 0.148 1.772
27 0.708 0.929 0.151 1.788
28 0.723 0.950 0.061 1.734
29 0.706 0.914 0.147 1.768
30 0.723 0.943 0.060 1.726
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.709 0.938 0.151 1.798
37 0.707 0.908 0.148 1.763
38 0.722 0.929 0.058 1.709
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.625 0.946 0.482 2.054
43 1.239 2.963 0.006 4.208
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.248 2.934 0.010 4.193
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.937 0.010 4.193
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.970 0.005 4.211
57 1.247 2.931 0.009 4.187
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 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
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 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.143 0.008 0.001 0.152
74 1.006 2.019 0.017 3.041
75 1.474 3.750 0.006 5.230
76 1.476 3.747 0.006 5.229
77 1.476 3.746 0.006 5.227
78 1.473 3.754 0.005 5.233
79 1.471 3.755 0.008 5.234
80 1.495 3.623 0.008 5.127
--------------------------------------------------
tot 61.82 110.42 4.97 177.21
total amount of memory used by VASP MPI-rank0 810243. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9228. 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): 711.225
User time (sec): 709.529
System time (sec): 1.696
Elapsed time (sec): 711.292
Maximum memory used (kb): 1596764.
Average memory used (kb): N/A
Minor page faults: 162450
Major page faults: 0
Voluntary context switches: 7717