iterations/neb0_image06_iter26_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 13:59:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.38
2 0.849 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.538 0.307- 44 1.69 5 2.35 9 2.36 26 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.321 0.657 0.522- 43 1.59 76 1.59 78 1.62 74 1.74
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 37 2.35 17 2.35 7 2.36
17 0.100 0.543 0.824- 48 1.61 16 2.35 36 2.36 20 2.43
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.43
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.540 0.433- 43 1.67 27 2.35 6 2.36 38 2.40
27 0.607 0.540 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.460 0.196- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.68 37 2.34 28 2.35 17 2.36
37 0.598 0.539 0.825- 56 1.68 36 2.34 16 2.35 40 2.38
38 0.351 0.464 0.563- 20 2.37 40 2.37 23 2.38 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 38 2.37 18 2.38 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.659 0.742- 75 1.58 77 1.58 56 1.61 74 1.77
43 0.357 0.595 0.517- 11 1.59 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.132 0.602 0.772- 63 1.00 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.532- 66 0.98 5 1.66
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.596 0.743- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.060 0.624 0.715- 48 1.00
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.751 0.653- 79 0.97
74 0.467 0.685 0.626- 80 1.64 11 1.74 42 1.77
75 0.798 0.679 0.720- 42 1.58
76 0.314 0.677 0.383- 11 1.59
77 0.546 0.681 0.873- 42 1.58
78 0.126 0.668 0.572- 11 1.62
79 0.433 0.789 0.664- 73 0.97
80 0.584 0.707 0.511- 74 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848953550 0.307553540 0.062920350
0.849446470 0.385209830 0.444392480
0.098870940 0.307291880 0.192521250
0.098821870 0.383431390 0.317652950
0.857267550 0.541519270 0.436955360
0.102968130 0.537505240 0.306817310
0.847696020 0.458861720 0.066309110
0.845317410 0.229658760 0.442060230
0.099368760 0.458525680 0.191734420
0.095130790 0.228903260 0.313945810
0.321183340 0.656916860 0.522406350
0.849372900 0.307923820 0.564941100
0.849324200 0.384263050 0.939165850
0.099097300 0.308757620 0.694047600
0.099926140 0.387021960 0.812981460
0.849679660 0.537229520 0.948838950
0.100131200 0.542875150 0.824003330
0.850803190 0.464074660 0.561612800
0.845372000 0.228893400 0.942525200
0.099741700 0.465470770 0.691259290
0.095470560 0.229939250 0.814963320
0.349020850 0.307535560 0.063035730
0.349540820 0.384922320 0.443588150
0.599042940 0.307703530 0.192551960
0.600054200 0.383655910 0.318205910
0.353782690 0.540071130 0.432789660
0.606899510 0.539538210 0.310224480
0.352339920 0.458871710 0.067862860
0.345158000 0.229400720 0.441893640
0.601287360 0.459763770 0.196122850
0.595290080 0.229243910 0.313997260
0.348698880 0.307682210 0.564795940
0.350266990 0.384363410 0.939780420
0.598971180 0.308271960 0.693346110
0.599694400 0.386357910 0.812206230
0.349488560 0.536824260 0.950769100
0.598180740 0.539445900 0.824967450
0.350513040 0.463620530 0.562890120
0.345389380 0.228887730 0.942697430
0.601110560 0.464705390 0.691544750
0.595311810 0.229607740 0.814856440
0.604840900 0.659444310 0.742158230
0.356646590 0.595241810 0.516953670
0.111904840 0.589871030 0.210873040
0.334356350 0.177967410 0.540709260
0.084029620 0.177150330 0.216003760
0.363913870 0.589093020 0.046349780
0.132473450 0.601691270 0.772329110
0.334181390 0.177280440 0.041031820
0.084382180 0.179189770 0.714250140
0.858190670 0.592995430 0.532342040
0.613700070 0.591049760 0.212246950
0.834141710 0.178302140 0.541081600
0.584422770 0.177530140 0.215937100
0.862115450 0.589760460 0.043831290
0.593539030 0.595887930 0.743480230
0.834299410 0.177306780 0.040909330
0.584223700 0.178708790 0.714565910
0.012590550 0.593563160 0.150101700
0.933324940 0.175124360 0.601311340
0.183037040 0.173720340 0.155846130
0.263172310 0.593579670 0.105538150
0.059925800 0.623734230 0.715449440
0.933258950 0.173856140 0.101122940
0.183856680 0.175618200 0.654380160
0.946281790 0.621062950 0.524759200
0.514123540 0.594109360 0.151193170
0.433408840 0.174681910 0.600980910
0.683363790 0.174038010 0.155736090
0.763329130 0.593826860 0.104342480
0.433209130 0.173917440 0.101201580
0.683563350 0.175372280 0.654485550
0.436063480 0.750754670 0.652659010
0.466702650 0.685463070 0.626335340
0.798343120 0.678893100 0.719721410
0.314198790 0.676537990 0.383271700
0.546370670 0.680989140 0.873042710
0.125677660 0.668445380 0.572397670
0.432699920 0.788885180 0.664473720
0.584192990 0.707489570 0.510666710
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)
0.84895355 0.30755354 0.06292035
0.84944647 0.38520983 0.44439248
0.09887094 0.30729188 0.19252125
0.09882187 0.38343139 0.31765295
0.85726755 0.54151927 0.43695536
0.10296813 0.53750524 0.30681731
0.84769602 0.45886172 0.06630911
0.84531741 0.22965876 0.44206023
0.09936876 0.45852568 0.19173442
0.09513079 0.22890326 0.31394581
0.32118334 0.65691686 0.52240635
0.84937290 0.30792382 0.56494110
0.84932420 0.38426305 0.93916585
0.09909730 0.30875762 0.69404760
0.09992614 0.38702196 0.81298146
0.84967966 0.53722952 0.94883895
0.10013120 0.54287515 0.82400333
0.85080319 0.46407466 0.56161280
0.84537200 0.22889340 0.94252520
0.09974170 0.46547077 0.69125929
0.09547056 0.22993925 0.81496332
0.34902085 0.30753556 0.06303573
0.34954082 0.38492232 0.44358815
0.59904294 0.30770353 0.19255196
0.60005420 0.38365591 0.31820591
0.35378269 0.54007113 0.43278966
0.60689951 0.53953821 0.31022448
0.35233992 0.45887171 0.06786286
0.34515800 0.22940072 0.44189364
0.60128736 0.45976377 0.19612285
0.59529008 0.22924391 0.31399726
0.34869888 0.30768221 0.56479594
0.35026699 0.38436341 0.93978042
0.59897118 0.30827196 0.69334611
0.59969440 0.38635791 0.81220623
0.34948856 0.53682426 0.95076910
0.59818074 0.53944590 0.82496745
0.35051304 0.46362053 0.56289012
0.34538938 0.22888773 0.94269743
0.60111056 0.46470539 0.69154475
0.59531181 0.22960774 0.81485644
0.60484090 0.65944431 0.74215823
0.35664659 0.59524181 0.51695367
0.11190484 0.58987103 0.21087304
0.33435635 0.17796741 0.54070926
0.08402962 0.17715033 0.21600376
0.36391387 0.58909302 0.04634978
0.13247345 0.60169127 0.77232911
0.33418139 0.17728044 0.04103182
0.08438218 0.17918977 0.71425014
0.85819067 0.59299543 0.53234204
0.61370007 0.59104976 0.21224695
0.83414171 0.17830214 0.54108160
0.58442277 0.17753014 0.21593710
0.86211545 0.58976046 0.04383129
0.59353903 0.59588793 0.74348023
0.83429941 0.17730678 0.04090933
0.58422370 0.17870879 0.71456591
0.01259055 0.59356316 0.15010170
0.93332494 0.17512436 0.60131134
0.18303704 0.17372034 0.15584613
0.26317231 0.59357967 0.10553815
0.05992580 0.62373423 0.71544944
0.93325895 0.17385614 0.10112294
0.18385668 0.17561820 0.65438016
0.94628179 0.62106295 0.52475920
0.51412354 0.59410936 0.15119317
0.43340884 0.17468191 0.60098091
0.68336379 0.17403801 0.15573609
0.76332913 0.59382686 0.10434248
0.43320913 0.17391744 0.10120158
0.68356335 0.17537228 0.65448555
0.43606348 0.75075467 0.65265901
0.46670265 0.68546307 0.62633534
0.79834312 0.67889310 0.71972141
0.31419879 0.67653799 0.38327170
0.54637067 0.68098914 0.87304271
0.12567766 0.66844538 0.57239767
0.43269992 0.78888518 0.66447372
0.58419299 0.70748957 0.51066671
position of ions in cartesian coordinates (Angst):
6.50561595 7.78916246 0.68188419
6.50939324 9.75590120 4.81599685
0.75765790 7.78253561 2.08640284
0.75728187 9.71086007 3.44248761
6.56932696 13.71462534 4.73539884
0.78905508 13.61296521 3.32505896
6.49597937 11.62122369 0.71860907
6.47775184 5.81638369 4.79072165
0.76147274 11.61271308 2.07787576
0.72899676 5.79724974 3.40231237
2.46126005 16.63720778 5.66145344
6.50882947 7.79854025 6.12241359
6.50845628 9.73192286 10.17798450
0.75939252 7.81965724 7.52157429
0.76574400 9.80179556 8.81049146
6.51118020 13.60598227 10.28281440
0.76731540 13.74896462 8.92993833
6.51978993 11.75324765 6.08634393
6.47817017 5.79700003 10.21439065
0.76433062 11.78860582 7.49135665
0.73160045 5.82348743 8.83196939
2.67458168 7.78870710 0.68313460
2.67856626 9.74861966 4.80728011
4.59052595 7.79296114 2.08673565
4.59827534 9.71654631 3.44848018
2.71107213 13.67794945 4.69025407
4.65073164 13.66445261 3.36198335
2.70001604 11.62147670 0.73544746
2.64498027 5.80984851 4.78891627
4.60772517 11.64406919 2.12543432
4.56176741 5.80587711 3.40286995
2.67211439 7.79242119 6.12084045
2.68413097 9.73446459 10.18464475
4.58997605 7.80735731 7.51397206
4.59551816 9.78497770 8.80209009
2.67816578 13.59571857 10.30373194
4.58391883 13.66211475 8.94038675
2.68601648 11.74174627 6.10018658
2.64675336 5.79685643 10.21625715
4.60637033 11.76922165 7.49445026
4.56193393 5.81509154 8.83081110
4.63495630 16.70121848 8.04296170
2.73301848 15.07521313 5.60236133
0.85753798 14.93919168 2.28528596
2.56220615 4.50723822 5.85980684
0.64392738 4.48654469 2.34088891
2.78870838 14.91948764 0.50230462
1.01515729 15.23855344 8.36993137
2.56086541 4.48983988 0.44467250
0.64662908 4.53819595 7.74051447
6.57640092 15.01832086 5.76912910
4.70284501 14.96904443 2.30017538
6.39211134 4.51571566 5.86384198
4.47849013 4.49616383 2.34016650
6.60647690 14.93639136 0.47501109
4.54834894 15.09157689 8.05728856
6.39331981 4.49050697 0.44334505
4.47696464 4.52601456 7.74393655
0.09648264 15.03269930 1.62669115
7.15216235 4.43523457 6.51656733
1.40263114 4.39967607 1.68894503
2.01671573 15.03311744 1.14374437
0.45921740 15.79681786 7.75351160
7.15165666 4.40311537 1.09589559
1.40891212 4.44774166 7.09168793
7.25145198 15.72916448 5.68695189
3.93978010 15.04653247 1.63851969
3.32125528 4.42402899 6.51298638
5.23668506 4.40772145 1.68775250
5.84946746 15.03937782 1.13078658
3.31972488 4.40466787 1.09674783
5.23821431 4.44151344 7.09283007
3.34159805 19.01376292 7.07303538
3.57638908 17.36017480 6.78775893
6.11778316 17.19378243 7.79980805
2.40773675 17.13413644 4.15361506
4.18689308 17.24686716 9.46139084
0.96308048 16.92918138 6.20322237
3.31582276 19.97946385 7.20107447
4.47672930 17.91802235 5.53422791
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2359
Maximum index for augmentation-charges 4214 (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) : 0.2095097E+04 (-0.1161165E+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 = 23400.53759008
-Hartree energ DENC = -37576.35030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22056805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00641235
eigenvalues EBANDS = -539.39178805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.09700434 eV
energy without entropy = 2095.10341669 energy(sigma->0) = 2095.09914179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2234166E+04 (-0.2147087E+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 = 23400.53759008
-Hartree energ DENC = -37576.35030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22056805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00599689
eigenvalues EBANDS = -2773.57036617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.06916453 eV
energy without entropy = -139.07516143 energy(sigma->0) = -139.07116350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3225748E+03 (-0.3192342E+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 = 23400.53759008
-Hartree energ DENC = -37576.35030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22056805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01325775
eigenvalues EBANDS = -3096.15247494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.64401245 eV
energy without entropy = -461.65727020 energy(sigma->0) = -461.64843170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1280698E+02 (-0.1270857E+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 = 23400.53759008
-Hartree energ DENC = -37576.35030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22056805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02932071
eigenvalues EBANDS = -3108.91687361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.45098959 eV
energy without entropy = -474.42166887 energy(sigma->0) = -474.44121602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4248404E+00 (-0.4238761E+00)
number of electron 325.9999818 magnetization
augmentation part 11.8859756 magnetization
Broyden mixing:
rms(total) = 0.42245E+01 rms(broyden)= 0.42207E+01
rms(prec ) = 0.43809E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -37576.35030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22056805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02894406
eigenvalues EBANDS = -3109.34209065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.87582996 eV
energy without entropy = -474.84688591 energy(sigma->0) = -474.86618195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2920608E+02 (-0.1276614E+02)
number of electron 325.9999838 magnetization
augmentation part 9.4622721 magnetization
Broyden mixing:
rms(total) = 0.25185E+01 rms(broyden)= 0.25175E+01
rms(prec ) = 0.25475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
1.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -37971.60539412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32240533
PAW double counting = 19935.42542596 -19266.06160883
entropy T*S EENTRO = 0.00435853
eigenvalues EBANDS = -2704.17439846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66974730 eV
energy without entropy = -445.67410583 energy(sigma->0) = -445.67120014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4754533E-01 (-0.1658259E+01)
number of electron 325.9999839 magnetization
augmentation part 8.8858883 magnetization
Broyden mixing:
rms(total) = 0.10716E+01 rms(broyden)= 0.10714E+01
rms(prec ) = 0.10981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880 1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38036.20014928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.85482517
PAW double counting = 28247.91530339 -27578.55581444
entropy T*S EENTRO = 0.01136601
eigenvalues EBANDS = -2645.06719711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62220197 eV
energy without entropy = -445.63356798 energy(sigma->0) = -445.62599064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3592932E+00 (-0.3509931E+00)
number of electron 325.9999838 magnetization
augmentation part 9.2787622 magnetization
Broyden mixing:
rms(total) = 0.55507E+00 rms(broyden)= 0.55411E+00
rms(prec ) = 0.59630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
1.7941 0.9657 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38048.74016783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.57448540
PAW double counting = 31584.23775829 -30914.49879988
entropy T*S EENTRO = -0.03375169
eigenvalues EBANDS = -2634.22189731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26290874 eV
energy without entropy = -445.22915705 energy(sigma->0) = -445.25165817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1716886E+00 (-0.5846940E+00)
number of electron 325.9999837 magnetization
augmentation part 9.1594355 magnetization
Broyden mixing:
rms(total) = 0.36146E+00 rms(broyden)= 0.36026E+00
rms(prec ) = 0.38518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.3675 1.0086 1.0086 0.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38082.82863831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.76364036
PAW double counting = 33528.76312569 -32859.40456114
entropy T*S EENTRO = 0.00340517
eigenvalues EBANDS = -2603.15103336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43459732 eV
energy without entropy = -445.43800248 energy(sigma->0) = -445.43573237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1119430E+00 (-0.6505654E-01)
number of electron 325.9999838 magnetization
augmentation part 9.1165742 magnetization
Broyden mixing:
rms(total) = 0.26176E+00 rms(broyden)= 0.26172E+00
rms(prec ) = 0.28711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
2.3688 1.0566 1.0566 0.7155 0.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38103.84640603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62664595
PAW double counting = 35020.76472115 -34351.49463303
entropy T*S EENTRO = 0.00335397
eigenvalues EBANDS = -2583.79580060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32265430 eV
energy without entropy = -445.32600827 energy(sigma->0) = -445.32377229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1809335E+00 (-0.3708530E-01)
number of electron 325.9999838 magnetization
augmentation part 9.1302033 magnetization
Broyden mixing:
rms(total) = 0.14080E+00 rms(broyden)= 0.14075E+00
rms(prec ) = 0.16132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
2.4658 1.1073 1.1073 0.8648 0.8648 0.5696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38102.91273926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52553449
PAW double counting = 34943.17305688 -34273.71215479
entropy T*S EENTRO = 0.01494675
eigenvalues EBANDS = -2584.64982917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14172080 eV
energy without entropy = -445.15666755 energy(sigma->0) = -445.14670305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.4851115E-01 (-0.1336479E-01)
number of electron 325.9999838 magnetization
augmentation part 9.1495434 magnetization
Broyden mixing:
rms(total) = 0.66953E-01 rms(broyden)= 0.66877E-01
rms(prec ) = 0.78457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
2.4883 0.9711 0.9711 1.1712 0.9779 0.9779 0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38104.87910186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61163046
PAW double counting = 34968.04532562 -34298.51261466
entropy T*S EENTRO = 0.00074298
eigenvalues EBANDS = -2582.77865646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09320965 eV
energy without entropy = -445.09395263 energy(sigma->0) = -445.09345731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.6799951E-02 (-0.3789031E-02)
number of electron 325.9999838 magnetization
augmentation part 9.2078477 magnetization
Broyden mixing:
rms(total) = 0.86851E-01 rms(broyden)= 0.86029E-01
rms(prec ) = 0.96208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
2.5655 1.7650 0.9732 0.9732 1.0476 1.0476 0.6064 0.6064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38106.52955001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66137707
PAW double counting = 34936.41770700 -34266.82241099
entropy T*S EENTRO = -0.02851707
eigenvalues EBANDS = -2581.21807988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10000960 eV
energy without entropy = -445.07149253 energy(sigma->0) = -445.09050391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1757140E-02 (-0.1526938E-02)
number of electron 325.9999838 magnetization
augmentation part 9.1731610 magnetization
Broyden mixing:
rms(total) = 0.34010E-01 rms(broyden)= 0.33320E-01
rms(prec ) = 0.40177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
2.5204 2.2739 0.9464 0.9464 1.1056 1.1056 0.8855 0.5914 0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38108.62456003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82905002
PAW double counting = 34962.99013135 -34293.41118514
entropy T*S EENTRO = -0.00824096
eigenvalues EBANDS = -2579.29291198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09825246 eV
energy without entropy = -445.09001150 energy(sigma->0) = -445.09550547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1671248E-02 (-0.4932040E-03)
number of electron 325.9999838 magnetization
augmentation part 9.1895892 magnetization
Broyden mixing:
rms(total) = 0.28013E-01 rms(broyden)= 0.27741E-01
rms(prec ) = 0.31867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
2.7539 2.3194 0.9648 0.9648 1.1239 1.1239 0.9583 0.9583 0.5688 0.5688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38109.83898398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85944588
PAW double counting = 34948.08726032 -34278.50933898
entropy T*S EENTRO = -0.02286476
eigenvalues EBANDS = -2578.09490647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09992371 eV
energy without entropy = -445.07705895 energy(sigma->0) = -445.09230212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9174935E-03 (-0.1891726E-03)
number of electron 325.9999838 magnetization
augmentation part 9.1869122 magnetization
Broyden mixing:
rms(total) = 0.11948E-01 rms(broyden)= 0.11935E-01
rms(prec ) = 0.14380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
2.8407 2.4416 1.1761 1.1761 0.9707 0.9707 1.0340 1.0340 0.6906 0.5651
0.5651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.44095359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89336957
PAW double counting = 34948.33785230 -34278.76081397
entropy T*S EENTRO = -0.02014404
eigenvalues EBANDS = -2577.52961575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10084120 eV
energy without entropy = -445.08069716 energy(sigma->0) = -445.09412652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2082117E-02 (-0.5724156E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1895986 magnetization
Broyden mixing:
rms(total) = 0.18199E-01 rms(broyden)= 0.18191E-01
rms(prec ) = 0.21354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.8348 2.4738 1.3341 1.3341 0.9229 0.9229 1.1306 1.1306 0.9157 0.9157
0.5709 0.5709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.67901186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90314169
PAW double counting = 34940.95882596 -34271.38001130
entropy T*S EENTRO = -0.02164135
eigenvalues EBANDS = -2577.30369076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10292332 eV
energy without entropy = -445.08128197 energy(sigma->0) = -445.09570954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7615450E-03 (-0.1936738E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1836427 magnetization
Broyden mixing:
rms(total) = 0.33983E-02 rms(broyden)= 0.31260E-02
rms(prec ) = 0.44041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
3.3927 2.5413 1.6784 1.3032 1.3032 0.9274 0.9274 1.0456 1.0456 0.9864
0.8192 0.5724 0.5724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.76958997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91565950
PAW double counting = 34946.99904899 -34277.42805087
entropy T*S EENTRO = -0.01811248
eigenvalues EBANDS = -2577.22210432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10368486 eV
energy without entropy = -445.08557238 energy(sigma->0) = -445.09764737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1771100E-02 (-0.4821954E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1800732 magnetization
Broyden mixing:
rms(total) = 0.68004E-02 rms(broyden)= 0.67495E-02
rms(prec ) = 0.76951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
3.6114 2.5679 2.0147 1.2125 1.2125 0.9152 0.9152 1.1171 1.1171 0.9918
0.9918 0.7510 0.5702 0.5702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.94232288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93267773
PAW double counting = 34952.61659739 -34283.05216444
entropy T*S EENTRO = -0.01650918
eigenvalues EBANDS = -2577.06319887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10545596 eV
energy without entropy = -445.08894678 energy(sigma->0) = -445.09995290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6956869E-03 (-0.1549838E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1816704 magnetization
Broyden mixing:
rms(total) = 0.30093E-02 rms(broyden)= 0.30049E-02
rms(prec ) = 0.34051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
4.2764 2.6885 2.3368 1.2776 1.2776 1.1869 1.1869 0.9350 0.9350 0.9632
0.9632 0.5705 0.5705 0.7180 0.7180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.79526688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92680441
PAW double counting = 34950.23687382 -34280.66937912
entropy T*S EENTRO = -0.01745109
eigenvalues EBANDS = -2577.20719706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10615165 eV
energy without entropy = -445.08870056 energy(sigma->0) = -445.10033462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5595146E-03 (-0.1751850E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1853386 magnetization
Broyden mixing:
rms(total) = 0.62119E-02 rms(broyden)= 0.61769E-02
rms(prec ) = 0.71684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
4.7084 2.8286 2.4774 1.4008 1.4008 1.1446 1.1446 0.9152 0.9152 0.9240
0.9240 0.8908 0.8908 0.5715 0.5715 0.6973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.63031064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91945753
PAW double counting = 34947.05435357 -34277.48319845
entropy T*S EENTRO = -0.01915184
eigenvalues EBANDS = -2577.36732561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10671116 eV
energy without entropy = -445.08755932 energy(sigma->0) = -445.10032722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1808178E-03 (-0.4913642E-05)
number of electron 325.9999838 magnetization
augmentation part 9.1846774 magnetization
Broyden mixing:
rms(total) = 0.38224E-02 rms(broyden)= 0.38214E-02
rms(prec ) = 0.44333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
5.9185 2.7398 2.4673 0.9366 0.9366 1.0280 1.0280 1.3099 1.3099 1.3231
1.1880 1.1880 0.5712 0.5712 0.8428 0.7349 0.7349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.55912539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92070983
PAW double counting = 34949.28731480 -34279.71835906
entropy T*S EENTRO = -0.01860504
eigenvalues EBANDS = -2577.43829141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10689198 eV
energy without entropy = -445.08828694 energy(sigma->0) = -445.10069030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1399038E-03 (-0.5236174E-05)
number of electron 325.9999838 magnetization
augmentation part 9.1839715 magnetization
Broyden mixing:
rms(total) = 0.27701E-02 rms(broyden)= 0.27685E-02
rms(prec ) = 0.32650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
6.0230 2.7967 2.5158 1.4025 1.4025 1.2270 1.2270 0.9061 0.9061 0.8834
0.8834 1.0131 1.0131 1.0577 0.8341 0.5713 0.5713 0.6832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.49584882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92251918
PAW double counting = 34950.82833162 -34281.25997132
entropy T*S EENTRO = -0.01841175
eigenvalues EBANDS = -2577.50311507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10703189 eV
energy without entropy = -445.08862013 energy(sigma->0) = -445.10089463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.2408383E-04 (-0.6471004E-06)
number of electron 325.9999838 magnetization
augmentation part 9.1830601 magnetization
Broyden mixing:
rms(total) = 0.60535E-03 rms(broyden)= 0.54942E-03
rms(prec ) = 0.62083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
6.4251 2.8075 2.3829 2.0684 1.3086 1.3086 1.4001 1.0023 1.0023 0.9305
0.9305 1.0367 1.0367 0.5713 0.5713 0.9505 0.8366 0.8366 0.6896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.44042968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92258992
PAW double counting = 34951.39651614 -34281.82789893
entropy T*S EENTRO = -0.01777019
eigenvalues EBANDS = -2577.55952752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10705597 eV
energy without entropy = -445.08928579 energy(sigma->0) = -445.10113258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4402244E-04 (-0.1003007E-05)
number of electron 325.9999838 magnetization
augmentation part 9.1829999 magnetization
Broyden mixing:
rms(total) = 0.27607E-03 rms(broyden)= 0.27323E-03
rms(prec ) = 0.34932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
7.0150 2.8594 2.3785 2.3785 1.3600 1.3600 1.3458 1.3458 0.9952 0.9952
0.9339 0.9339 0.9906 0.9906 0.8749 0.8749 0.8627 0.5713 0.5713 0.6757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.34974694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92095045
PAW double counting = 34950.93479482 -34281.36501859
entropy T*S EENTRO = -0.01780225
eigenvalues EBANDS = -2577.64974177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10709999 eV
energy without entropy = -445.08929774 energy(sigma->0) = -445.10116591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2590621E-04 (-0.2671794E-06)
number of electron 325.9999838 magnetization
augmentation part 9.1831967 magnetization
Broyden mixing:
rms(total) = 0.63579E-03 rms(broyden)= 0.63532E-03
rms(prec ) = 0.73683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
7.4344 3.2681 2.5526 2.5526 1.5182 1.5182 1.2375 1.2375 1.0227 1.0227
0.9318 0.9318 1.0477 1.0477 0.5713 0.5713 0.9575 0.9575 0.8207 0.8207
0.6777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.27353538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91954003
PAW double counting = 34950.63702540 -34281.06697887
entropy T*S EENTRO = -0.01789249
eigenvalues EBANDS = -2577.72474887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10712590 eV
energy without entropy = -445.08923341 energy(sigma->0) = -445.10116173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1942643E-04 (-0.1851999E-06)
number of electron 325.9999838 magnetization
augmentation part 9.1827461 magnetization
Broyden mixing:
rms(total) = 0.67195E-03 rms(broyden)= 0.66327E-03
rms(prec ) = 0.77432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
7.6393 3.4845 2.7831 2.3530 1.4317 1.4317 1.3332 1.3332 1.3210 1.0145
1.0145 0.9348 0.9348 1.0196 1.0196 0.9415 0.9415 0.5713 0.5713 0.8361
0.8361 0.6903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.20206950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91936283
PAW double counting = 34950.97845716 -34281.40871658
entropy T*S EENTRO = -0.01758868
eigenvalues EBANDS = -2577.79605483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10714533 eV
energy without entropy = -445.08955664 energy(sigma->0) = -445.10128243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6459559E-05 (-0.1901051E-06)
number of electron 325.9999838 magnetization
augmentation part 9.1827461 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23400.53759008
-Hartree energ DENC = -38110.18281331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91967263
PAW double counting = 34951.08280886 -34281.51331083
entropy T*S EENTRO = -0.01759668
eigenvalues EBANDS = -2577.81537674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10715178 eV
energy without entropy = -445.08955510 energy(sigma->0) = -445.10128622
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
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6 -89.6258 7 -89.2690 8 -89.7308 9 -89.2768 10 -89.7242
11 -91.4606 12 -89.3437 13 -89.3861 14 -89.3618 15 -89.4531
16 -89.5543 17 -89.5935 18 -89.3689 19 -89.7184 20 -89.3943
21 -89.7303 22 -89.3675 23 -89.4342 24 -89.3700 25 -89.3729
26 -89.8471 27 -89.6134 28 -89.2284 29 -89.7372 30 -89.2721
31 -89.7254 32 -89.3546 33 -89.3864 34 -89.3536 35 -89.4345
36 -89.4979 37 -89.7981 38 -89.4275 39 -89.7181 40 -89.4300
41 -89.7300 42 -91.2835 43 -76.9591 44 -76.4876 45 -76.5470
46 -76.5451 47 -76.4005 48 -76.5679 49 -76.5449 50 -76.5488
51 -76.4973 52 -76.4498 53 -76.5382 54 -76.5435 55 -76.4905
56 -76.7820 57 -76.5456 58 -76.5417 59 -39.6969 60 -39.8558
61 -39.8849 62 -39.6283 63 -40.3092 64 -39.8818 65 -39.8611
66 -40.5002 67 -39.6062 68 -39.8665 69 -39.8818 70 -39.7308
71 -39.8839 72 -39.8534 73 -38.9112 74 -70.7753 75 -81.5375
76 -81.2689 77 -81.2605 78 -82.0398 79 -78.7874 80 -81.1107
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k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29516.87281-35046.29149 28929.89063 136.00221 -30.09788 -13.36886
Hartree 33952.11518-28760.73457 32918.80763 59.63199 -5.04393 16.20227
E(xc) -1328.65091 -1329.79014 -1327.44772 0.29871 -0.08321 -0.06444
Local -67734.40657 59540.80819-66069.47052 -189.03057 23.59349 -15.51351
n-local 900.01521 906.87401 908.02263 1.06189 -2.29536 -0.49435
augment -23.87365 -19.69192 -24.43811 -0.86471 1.19941 2.34491
Kinetic 4572.13126 4548.88313 4497.80894 -7.23514 13.00896 9.11216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2400148 -15.3861370 -22.2698753 -0.1356186 0.2814869 -1.7818083
in kB -0.9445902 -11.7205005 -16.9642377 -0.1033085 0.2144247 -1.3573053
external PRESSURE = -9.8764428 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.817E+00 0.466E+01 0.230E-04 -.552E-03 -.451E-04
0.114E+02 -.545E+02 -.400E+01 -.113E+02 0.480E+02 0.322E+01 -.167E+00 0.715E+01 0.951E+00 0.928E-03 -.274E-02 -.117E-02
0.611E+02 -.498E+03 -.888E+02 -.695E+02 0.507E+03 0.985E+02 0.876E+01 -.821E+01 -.106E+02 0.800E-02 0.465E-02 -.895E-02
-.221E+03 -.783E+03 -.912E+02 0.267E+03 0.799E+03 0.839E+02 -.450E+02 -.167E+02 0.720E+01 -.891E-02 0.459E-02 -.740E-02
0.516E+02 -.786E+03 0.357E+03 -.528E+02 0.802E+03 -.404E+03 0.122E+01 -.151E+02 0.473E+02 0.685E-02 0.560E-02 0.106E-01
0.578E+02 -.796E+03 -.336E+03 -.718E+02 0.814E+03 0.380E+03 0.138E+02 -.172E+02 -.447E+02 -.268E-02 0.308E-02 -.116E-01
0.180E+03 -.758E+03 -.212E+01 -.218E+03 0.772E+03 0.162E+02 0.384E+02 -.131E+02 -.141E+02 0.782E-02 0.579E-02 0.252E-02
0.408E+02 -.845E+03 -.631E+02 -.420E+02 0.894E+03 0.693E+02 0.111E+01 -.490E+02 -.623E+01 0.257E-02 -.128E-01 -.408E-02
-.211E+03 -.844E+03 0.286E+03 0.227E+03 0.856E+03 -.305E+03 -.165E+02 -.131E+02 0.197E+02 -.158E-01 -.926E-02 0.237E-01
-----------------------------------------------------------------------------------------------
-.709E+02 0.362E+02 0.300E+02 -.568E-13 0.239E-11 0.000E+00 0.710E+02 -.363E+02 -.299E+02 0.221E-02 0.139E+00 0.408E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50562 7.78916 0.68188 -0.000633 0.004143 0.037677
6.50939 9.75590 4.81600 0.006947 -0.003794 -0.052744
0.75766 7.78254 2.08640 0.000839 0.008064 -0.033171
0.75728 9.71086 3.44249 0.008193 0.009664 0.054542
6.56933 13.71463 4.73540 -0.048151 -0.245045 -0.173943
0.78906 13.61297 3.32506 0.035039 0.027202 0.105918
6.49598 11.62122 0.71861 0.077805 0.005151 0.013909
6.47775 5.81638 4.79072 -0.002060 0.014806 -0.029594
0.76147 11.61271 2.07788 0.024348 0.007918 -0.022166
0.72900 5.79725 3.40231 0.000880 0.014477 0.029945
2.46126 16.63721 5.66145 0.087692 0.329546 -0.216475
6.50883 7.79854 6.12241 -0.002456 0.003894 0.040181
6.50846 9.73192 10.17798 -0.003597 -0.026050 -0.073231
0.75939 7.81966 7.52157 0.003665 0.003513 -0.047559
0.76574 9.80180 8.81049 0.005286 0.045184 0.068594
6.51118 13.60598 10.28281 0.088337 -0.004408 -0.138953
0.76732 13.74896 8.92994 -0.063207 -1.493981 0.637018
6.51979 11.75325 6.08634 0.011573 -0.016360 0.106929
6.47817 5.79700 10.21439 -0.004430 0.015273 -0.029425
0.76433 11.78861 7.49136 0.000508 0.197879 0.036155
0.73160 5.82349 8.83197 0.000703 0.004173 0.041045
2.67458 7.78871 0.68313 0.003081 0.008296 0.037340
2.67857 9.74862 4.80728 -0.011117 0.064689 -0.045733
4.59053 7.79296 2.08674 0.000667 -0.013048 -0.039041
4.59828 9.71655 3.44848 -0.005573 0.001673 0.051296
2.71107 13.67795 4.69025 0.020665 -0.339977 -0.210490
4.65073 13.66445 3.36198 -0.006784 -0.026500 0.058032
2.70002 11.62148 0.73545 -0.036306 -0.031345 0.050504
2.64498 5.80985 4.78892 0.001065 0.018854 -0.036951
4.60773 11.64407 2.12543 -0.010479 -0.011116 -0.093676
4.56177 5.80588 3.40287 0.002529 0.014687 0.031885
2.67211 7.79242 6.12084 0.004170 0.029945 0.040263
2.68413 9.73446 10.18464 0.001366 -0.003653 -0.067152
4.58998 7.80736 7.51397 0.002797 0.003184 -0.039948
4.59552 9.78498 8.80209 -0.005208 -0.013181 0.092074
2.67817 13.59572 10.30373 -0.083137 -0.091422 -0.037320
4.58392 13.66211 8.94039 -0.046305 0.097686 -0.047371
2.68602 11.74175 6.10019 -0.022895 0.114613 0.070647
2.64675 5.79686 10.21626 0.002932 0.012461 -0.032128
4.60637 11.76922 7.49445 -0.020038 -0.034135 -0.105930
4.56193 5.81509 8.83081 -0.001975 0.012727 0.036263
4.63496 16.70122 8.04296 -0.258466 -0.445582 -0.216636
2.73302 15.07521 5.60236 -0.090821 -0.924084 0.232984
0.85754 14.93919 2.28529 -0.014905 0.035962 -0.004009
2.56221 4.50724 5.85981 0.000912 -0.009729 0.009233
0.64393 4.48654 2.34089 0.001784 -0.016447 -0.005420
2.78871 14.91949 0.50230 0.014581 0.063841 0.042949
1.01516 15.23855 8.36993 -0.314571 1.932080 -1.427835
2.56087 4.48984 0.44467 0.001807 -0.014554 0.006607
0.64663 4.53820 7.74051 0.001193 -0.016902 -0.005593
6.57640 15.01832 5.76913 0.232491 0.348914 0.122358
4.70285 14.96904 2.30018 0.039941 0.038382 -0.018230
6.39211 4.51572 5.86384 -0.000827 -0.018846 0.006483
4.47849 4.49616 2.34017 0.000356 -0.015915 -0.006953
6.60648 14.93639 0.47501 0.010898 0.096517 0.023877
4.54835 15.09158 8.05729 0.021382 -0.079424 0.031479
6.39332 4.49051 0.44335 0.003379 -0.013287 0.004454
4.47696 4.52601 7.74394 0.002574 -0.016996 -0.007357
0.09648 15.03270 1.62669 -0.007368 -0.030457 0.010256
7.15216 4.43523 6.51657 0.005230 0.007023 0.004619
1.40263 4.39968 1.68895 0.002982 0.006624 -0.004417
2.01672 15.03312 1.14374 0.023254 0.002452 0.001358
0.45922 15.79682 7.75351 0.450804 -0.790511 0.872039
7.15166 4.40312 1.09590 0.001847 0.005848 0.002239
1.40891 4.44774 7.09169 0.003652 0.005298 -0.005320
7.25145 15.72916 5.68695 -0.361541 -0.212435 -0.127752
3.93978 15.04653 1.63852 -0.029182 -0.030128 0.034609
3.32126 4.42403 6.51299 0.006660 0.010113 0.003876
5.23669 4.40772 1.68775 0.002638 0.009021 -0.003146
5.84947 15.03938 1.13079 -0.086033 0.032484 0.077023
3.31972 4.40467 1.09675 0.001329 0.006250 0.003887
5.23821 4.44151 7.09283 0.004293 0.003772 -0.004697
3.34160 19.01376 7.07304 -0.086525 0.669384 0.162527
3.57639 17.36017 6.78776 0.446165 0.672727 -0.826322
6.11778 17.19378 7.79981 0.252297 0.162317 -0.135359
2.40774 17.13414 4.15362 0.002769 0.423604 0.155104
4.18689 17.24687 9.46139 -0.186517 0.232253 -0.010945
0.96308 16.92918 6.20322 0.035821 0.052651 0.017025
3.31582 19.97946 7.20107 -0.054780 -0.382838 0.000257
4.47673 17.91802 5.53423 -0.096237 -0.515068 0.917529
-----------------------------------------------------------------------------------
total drift: 0.040134 -0.007309 0.042364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1071517849 eV
energy without entropy= -445.0895551003 energy(sigma->0) = -445.10128622
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.930 0.061 1.714
3 0.724 0.927 0.057 1.707
4 0.722 0.933 0.062 1.718
5 0.704 0.925 0.160 1.790
6 0.707 0.929 0.151 1.788
7 0.724 0.943 0.060 1.727
8 0.706 0.916 0.148 1.770
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.627 0.956 0.494 2.077
12 0.724 0.928 0.057 1.710
13 0.722 0.932 0.062 1.716
14 0.725 0.925 0.057 1.706
15 0.723 0.920 0.060 1.702
16 0.710 0.932 0.151 1.793
17 0.705 0.936 0.184 1.825
18 0.724 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.913 0.054 1.692
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.935 0.063 1.721
26 0.706 0.914 0.156 1.776
27 0.708 0.926 0.152 1.786
28 0.724 0.944 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.724 0.941 0.059 1.724
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.722 0.930 0.062 1.714
34 0.724 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.709 0.933 0.151 1.794
37 0.706 0.912 0.152 1.771
38 0.723 0.920 0.056 1.699
39 0.706 0.918 0.148 1.772
40 0.723 0.922 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.624 0.956 0.495 2.075
43 1.237 2.987 0.006 4.230
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.242 2.954 0.009 4.205
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.245 2.938 0.010 4.193
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.236 2.969 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.141 0.005 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.007 0.000 0.142
74 1.009 2.020 0.011 3.040
75 1.474 3.755 0.006 5.235
76 1.476 3.748 0.006 5.230
77 1.476 3.748 0.006 5.230
78 1.473 3.755 0.005 5.233
79 1.471 3.742 0.007 5.220
80 1.499 3.597 0.005 5.101
--------------------------------------------------
tot 61.80 110.44 5.03 177.27
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 787.457
User time (sec): 785.749
System time (sec): 1.708
Elapsed time (sec): 787.514
Maximum memory used (kb): 1588540.
Average memory used (kb): N/A
Minor page faults: 165199
Major page faults: 0
Voluntary context switches: 8363