iterations/neb0_image08_iter46_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:31:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.439- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.67 9 2.36 26 2.37 5 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.350 0.662 0.517- 76 1.64 43 1.70 80 1.71 78 1.72 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.543 0.822- 48 1.61 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.356 0.542 0.434- 43 1.63 27 2.35 6 2.37 38 2.38
27 0.608 0.540 0.309- 52 1.67 26 2.35 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.38
38 0.351 0.465 0.561- 23 2.38 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.590 0.662 0.747- 75 1.60 77 1.60 56 1.65 74 1.69
43 0.363 0.595 0.517- 26 1.63 11 1.70
44 0.112 0.589 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.120 0.604 0.779- 63 0.98 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.00 21 1.69
51 0.869 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.67
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 1.67
56 0.597 0.596 0.746- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.00 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 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 0.091 0.624 0.705- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.946 0.622 0.525- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.00
73 0.437 0.753 0.658- 79 0.95
74 0.438 0.689 0.654- 42 1.69 11 1.75
75 0.786 0.679 0.719- 42 1.60
76 0.274 0.680 0.383- 11 1.64
77 0.551 0.679 0.886- 42 1.60
78 0.142 0.664 0.576- 11 1.72
79 0.436 0.790 0.659- 73 0.95
80 0.557 0.676 0.468- 11 1.71
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)
0.849337580 0.307677850 0.062805200
0.849962110 0.385163330 0.444427710
0.099251100 0.307453030 0.192704930
0.099380440 0.383446780 0.317804610
0.858475710 0.542076510 0.438551870
0.105269340 0.538241590 0.306904120
0.849560060 0.458668810 0.066133520
0.845581330 0.229754290 0.442178690
0.100163280 0.458779760 0.193569080
0.095383720 0.229021540 0.313744460
0.350106710 0.662324530 0.517397820
0.849724740 0.308007420 0.564983990
0.849710760 0.384254110 0.938911880
0.099604370 0.309170260 0.694260550
0.100338890 0.387717360 0.812810150
0.851130980 0.537239110 0.950808720
0.101786520 0.543036170 0.822271620
0.850866440 0.464095490 0.561182170
0.845589760 0.229032100 0.942605420
0.100489070 0.466556920 0.691502530
0.095750020 0.230135190 0.814949430
0.349228240 0.307729510 0.062827900
0.349451930 0.385861820 0.444276220
0.599288130 0.307827510 0.192607340
0.600038280 0.383733390 0.318391040
0.356385330 0.541995860 0.433729440
0.607776600 0.539861280 0.309092670
0.352279420 0.458608530 0.068036190
0.345391690 0.229623900 0.441984310
0.602347020 0.459786830 0.196360070
0.595550420 0.229411160 0.313868530
0.349031720 0.308171570 0.564494670
0.350409250 0.384472490 0.939611340
0.599205940 0.308465250 0.693576590
0.599801360 0.386472370 0.812536660
0.351595810 0.536842130 0.952669990
0.599811930 0.540622860 0.821321250
0.350749840 0.465373540 0.560823510
0.345779390 0.229020130 0.942721610
0.600575860 0.464753790 0.691451600
0.595595540 0.229749140 0.814684670
0.590490940 0.661520700 0.747362430
0.363191280 0.595443940 0.516577450
0.112334610 0.589403510 0.209086510
0.334661590 0.178176410 0.540604740
0.084315410 0.177304310 0.215934280
0.364128280 0.588965160 0.046812710
0.119941720 0.603689160 0.779077430
0.334511790 0.177523150 0.041085810
0.084642750 0.179544310 0.714011400
0.868540890 0.591644230 0.535649960
0.615279600 0.591061930 0.211640100
0.834400170 0.178383810 0.540941020
0.584711450 0.177769480 0.215859280
0.861084860 0.589737270 0.044401330
0.597488670 0.596302900 0.745640820
0.834588360 0.177523280 0.040920370
0.584524810 0.178919830 0.714428380
0.012099360 0.593905640 0.149560900
0.933523600 0.175152620 0.601167710
0.183267000 0.173753720 0.155810870
0.263650650 0.594036350 0.106191210
0.091141840 0.624284520 0.704750820
0.933526350 0.173901320 0.101044810
0.184149390 0.175764250 0.654258640
0.946075890 0.622390870 0.525170820
0.514247950 0.594919010 0.152530460
0.433711880 0.174697160 0.600774960
0.683645500 0.174172920 0.155735760
0.762183390 0.594543220 0.105160180
0.433473950 0.174020120 0.101219980
0.683808780 0.175406620 0.654403820
0.436567220 0.752755300 0.657802110
0.437867890 0.688593020 0.653543790
0.786045990 0.679423870 0.718555120
0.274441120 0.680440180 0.382603850
0.551304570 0.678965600 0.886451670
0.141642690 0.664201440 0.575817360
0.436109900 0.790346220 0.658571800
0.556964010 0.675611750 0.467516620
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)
0.84933758 0.30767785 0.06280520
0.84996211 0.38516333 0.44442771
0.09925110 0.30745303 0.19270493
0.09938044 0.38344678 0.31780461
0.85847571 0.54207651 0.43855187
0.10526934 0.53824159 0.30690412
0.84956006 0.45866881 0.06613352
0.84558133 0.22975429 0.44217869
0.10016328 0.45877976 0.19356908
0.09538372 0.22902154 0.31374446
0.35010671 0.66232453 0.51739782
0.84972474 0.30800742 0.56498399
0.84971076 0.38425411 0.93891188
0.09960437 0.30917026 0.69426055
0.10033889 0.38771736 0.81281015
0.85113098 0.53723911 0.95080872
0.10178652 0.54303617 0.82227162
0.85086644 0.46409549 0.56118217
0.84558976 0.22903210 0.94260542
0.10048907 0.46655692 0.69150253
0.09575002 0.23013519 0.81494943
0.34922824 0.30772951 0.06282790
0.34945193 0.38586182 0.44427622
0.59928813 0.30782751 0.19260734
0.60003828 0.38373339 0.31839104
0.35638533 0.54199586 0.43372944
0.60777660 0.53986128 0.30909267
0.35227942 0.45860853 0.06803619
0.34539169 0.22962390 0.44198431
0.60234702 0.45978683 0.19636007
0.59555042 0.22941116 0.31386853
0.34903172 0.30817157 0.56449467
0.35040925 0.38447249 0.93961134
0.59920594 0.30846525 0.69357659
0.59980136 0.38647237 0.81253666
0.35159581 0.53684213 0.95266999
0.59981193 0.54062286 0.82132125
0.35074984 0.46537354 0.56082351
0.34577939 0.22902013 0.94272161
0.60057586 0.46475379 0.69145160
0.59559554 0.22974914 0.81468467
0.59049094 0.66152070 0.74736243
0.36319128 0.59544394 0.51657745
0.11233461 0.58940351 0.20908651
0.33466159 0.17817641 0.54060474
0.08431541 0.17730431 0.21593428
0.36412828 0.58896516 0.04681271
0.11994172 0.60368916 0.77907743
0.33451179 0.17752315 0.04108581
0.08464275 0.17954431 0.71401140
0.86854089 0.59164423 0.53564996
0.61527960 0.59106193 0.21164010
0.83440017 0.17838381 0.54094102
0.58471145 0.17776948 0.21585928
0.86108486 0.58973727 0.04440133
0.59748867 0.59630290 0.74564082
0.83458836 0.17752328 0.04092037
0.58452481 0.17891983 0.71442838
0.01209936 0.59390564 0.14956090
0.93352360 0.17515262 0.60116771
0.18326700 0.17375372 0.15581087
0.26365065 0.59403635 0.10619121
0.09114184 0.62428452 0.70475082
0.93352635 0.17390132 0.10104481
0.18414939 0.17576425 0.65425864
0.94607589 0.62239087 0.52517082
0.51424795 0.59491901 0.15253046
0.43371188 0.17469716 0.60077496
0.68364550 0.17417292 0.15573576
0.76218339 0.59454322 0.10516018
0.43347395 0.17402012 0.10121998
0.68380878 0.17540662 0.65440382
0.43656722 0.75275530 0.65780211
0.43786789 0.68859302 0.65354379
0.78604599 0.67942387 0.71855512
0.27444112 0.68044018 0.38260385
0.55130457 0.67896560 0.88645167
0.14164269 0.66420144 0.57581736
0.43610990 0.79034622 0.65857180
0.55696401 0.67561175 0.46751662
position of ions in cartesian coordinates (Angst):
6.50855881 7.79231076 0.68063628
6.51334465 9.75472353 4.81637864
0.76057110 7.78661693 2.08839343
0.76156225 9.71124984 3.44413119
6.57858521 13.72873811 4.75270064
0.80668948 13.63161416 3.32599974
6.51026370 11.61633802 0.71670615
6.47977429 5.81880310 4.79200543
0.76756123 11.61914796 2.09775845
0.73093498 5.80024533 3.40013029
2.68290273 16.77416351 5.60717470
6.51152566 7.80065752 6.12287840
6.51141852 9.73169644 10.17523216
0.76327825 7.83010784 7.52388209
0.76890695 9.81940740 8.80863493
6.52230181 13.60622515 10.30416131
0.78000028 13.75304265 8.91117134
6.52027462 11.75377520 6.08167708
6.47983889 5.80051277 10.21526001
0.77005779 11.81611387 7.49399271
0.73374198 5.82844985 8.83181886
2.67617093 7.79361912 0.68088229
2.67788508 9.77241363 4.81473691
4.59240487 7.79610108 2.08733582
4.59815334 9.71850858 3.45048648
2.73101642 13.72669555 4.70043871
4.65745286 13.67263475 3.34971763
2.69955242 11.61481135 0.73732588
2.64677106 5.81550082 4.78989888
4.61584545 11.64465321 2.12800513
4.56376242 5.81011292 3.40147487
2.67466497 7.80481482 6.11757551
2.68522112 9.73722718 10.18281239
4.59177504 7.81225261 7.51646984
4.59633780 9.78787654 8.80567104
2.69431385 13.59617115 10.32433238
4.59641880 13.69192268 8.90087193
2.68783110 11.78614335 6.07779019
2.64974204 5.80020962 10.21651920
4.60227287 11.77044744 7.49344077
4.56410818 5.81867267 8.82894959
4.52499112 16.75380555 8.09936097
2.78317110 15.08033231 5.59828414
0.86083135 14.92735117 2.26592487
2.56454523 4.51253139 5.85867412
0.64611742 4.49044442 2.34013594
2.79035142 14.91624944 0.50732151
0.91912539 15.28915240 8.44306467
2.56339730 4.49598680 0.44525761
0.64862586 4.54717510 7.73792718
6.65571569 14.98410010 5.80497789
4.71494910 14.96935265 2.29359879
6.39409194 4.51778405 5.86231848
4.48070231 4.50222540 2.33932314
6.59857939 14.93580405 0.48118876
4.57861543 15.10208651 8.08070343
6.39553406 4.49599009 0.44346469
4.47927207 4.53135940 7.74244611
0.09271861 15.04137302 1.62083036
7.15368470 4.43595028 6.51501078
1.40439335 4.40052146 1.68856291
2.02038130 15.04468341 1.15082175
0.69842903 15.81075461 7.63756787
7.15370577 4.40425961 1.09504888
1.41115519 4.45144055 7.09037099
7.24987415 15.76279565 5.69141272
3.94073347 15.06703783 1.65301225
3.32357751 4.42441521 6.51075444
5.23884383 4.41113821 1.68774892
5.84068754 15.05752050 1.13964821
3.32175423 4.40726836 1.09694724
5.24009506 4.44238314 7.09194434
3.34545826 19.06443128 7.12877249
3.35542543 17.43944454 7.08262397
6.02354903 17.20722482 7.78716866
2.10306975 17.23296409 4.14637740
4.22470205 17.19561858 9.60670723
1.08542210 16.82169851 6.24028244
3.34195377 20.01646644 7.13711383
4.26807091 17.11067830 5.06659917
--------------------------------------------------------------------------------------------------------
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 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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 2345
Maximum index for augmentation-charges 4210 (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) : 0.2095980E+04 (-0.1161298E+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 = 23823.57440837
-Hartree energ DENC = -37996.59654410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21095939
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00372077
eigenvalues EBANDS = -541.29983837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.98005894 eV
energy without entropy = 2095.97633818 energy(sigma->0) = 2095.97881869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2239620E+04 (-0.2149362E+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 = 23823.57440837
-Hartree energ DENC = -37996.59654410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21095939
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02376698
eigenvalues EBANDS = -2780.94007301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.64012949 eV
energy without entropy = -143.66389646 energy(sigma->0) = -143.64805181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3225508E+03 (-0.3191720E+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 = 23823.57440837
-Hartree energ DENC = -37996.59654410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21095939
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01997944
eigenvalues EBANDS = -3103.44711634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.19091924 eV
energy without entropy = -466.17093980 energy(sigma->0) = -466.18425943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1279289E+02 (-0.1274133E+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 = 23823.57440837
-Hartree energ DENC = -37996.59654410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21095939
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02375001
eigenvalues EBANDS = -3116.23623648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.98380995 eV
energy without entropy = -478.96005994 energy(sigma->0) = -478.97589328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4455554E+00 (-0.4453619E+00)
number of electron 325.9999959 magnetization
augmentation part 12.2287011 magnetization
Broyden mixing:
rms(total) = 0.42779E+01 rms(broyden)= 0.42745E+01
rms(prec ) = 0.44650E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -37996.59654410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21095939
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02384273
eigenvalues EBANDS = -3116.68169915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.42936533 eV
energy without entropy = -479.40552260 energy(sigma->0) = -479.42141775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3181498E+02 (-0.1443688E+02)
number of electron 325.9999973 magnetization
augmentation part 9.4507927 magnetization
Broyden mixing:
rms(total) = 0.27089E+01 rms(broyden)= 0.27070E+01
rms(prec ) = 0.27670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38403.77902009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.56811344
PAW double counting = 19905.11314087 -19236.18948948
entropy T*S EENTRO = 0.01789979
eigenvalues EBANDS = -2697.80131334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.61438623 eV
energy without entropy = -447.63228602 energy(sigma->0) = -447.62035282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5852658E+00 (-0.5252494E+01)
number of electron 325.9999961 magnetization
augmentation part 9.1296928 magnetization
Broyden mixing:
rms(total) = 0.13590E+01 rms(broyden)= 0.13572E+01
rms(prec ) = 0.14277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9979
1.1980 0.7979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38456.33408434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60133423
PAW double counting = 26878.49615274 -26209.60313914
entropy T*S EENTRO = -0.01394653
eigenvalues EBANDS = -2649.80225152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.19965198 eV
energy without entropy = -448.18570545 energy(sigma->0) = -448.19500314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1245494E+01 (-0.8103587E+00)
number of electron 325.9999974 magnetization
augmentation part 9.0229525 magnetization
Broyden mixing:
rms(total) = 0.99736E+00 rms(broyden)= 0.99479E+00
rms(prec ) = 0.10759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0195
1.2801 1.2801 0.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38463.82241902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.20275813
PAW double counting = 30839.13621326 -30169.88005302
entropy T*S EENTRO = 0.00438274
eigenvalues EBANDS = -2644.05132264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.95415797 eV
energy without entropy = -446.95854071 energy(sigma->0) = -446.95561888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.6318180E+00 (-0.1212436E+01)
number of electron 325.9999963 magnetization
augmentation part 9.4324240 magnetization
Broyden mixing:
rms(total) = 0.55549E+00 rms(broyden)= 0.55113E+00
rms(prec ) = 0.64254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
2.2236 0.9634 0.9634 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38479.60247994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.46565102
PAW double counting = 32868.15484727 -32198.70126357
entropy T*S EENTRO = -0.01278091
eigenvalues EBANDS = -2629.08259645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32234001 eV
energy without entropy = -446.30955909 energy(sigma->0) = -446.31807970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.2043082E+00 (-0.8810657E-01)
number of electron 325.9999977 magnetization
augmentation part 9.0981066 magnetization
Broyden mixing:
rms(total) = 0.62236E+00 rms(broyden)= 0.61810E+00
rms(prec ) = 0.70374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
2.2763 1.0464 1.0464 0.6847 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38510.50060207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55257599
PAW double counting = 34994.83345035 -34325.61556169
entropy T*S EENTRO = 0.01121456
eigenvalues EBANDS = -2600.85539157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11803185 eV
energy without entropy = -446.12924642 energy(sigma->0) = -446.12177004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3856146E+00 (-0.3428332E+00)
number of electron 325.9999966 magnetization
augmentation part 9.2868514 magnetization
Broyden mixing:
rms(total) = 0.25220E+00 rms(broyden)= 0.24677E+00
rms(prec ) = 0.28804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
2.3131 1.2972 0.9415 0.9415 0.5667 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38515.90202992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83064515
PAW double counting = 35016.67609919 -34347.36601975
entropy T*S EENTRO = -0.06699861
eigenvalues EBANDS = -2595.36039590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73241727 eV
energy without entropy = -445.66541866 energy(sigma->0) = -445.71008440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1404087E-01 (-0.7803157E-01)
number of electron 325.9999971 magnetization
augmentation part 9.1655051 magnetization
Broyden mixing:
rms(total) = 0.21899E+00 rms(broyden)= 0.21736E+00
rms(prec ) = 0.24580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.2257 1.6086 0.9744 0.8568 0.8568 0.5555 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.52829337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98572041
PAW double counting = 34983.72858169 -34314.37686436
entropy T*S EENTRO = -0.04929400
eigenvalues EBANDS = -2596.96259107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74645814 eV
energy without entropy = -445.69716413 energy(sigma->0) = -445.73002680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.7354248E-02 (-0.6597234E-01)
number of electron 325.9999966 magnetization
augmentation part 9.2967392 magnetization
Broyden mixing:
rms(total) = 0.24069E+00 rms(broyden)= 0.23881E+00
rms(prec ) = 0.27670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.2383 2.2383 0.8638 0.8638 0.9035 0.9035 0.4759 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.45629962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91910053
PAW double counting = 34826.04385985 -34156.61366190
entropy T*S EENTRO = -0.06756758
eigenvalues EBANDS = -2597.03552624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75381238 eV
energy without entropy = -445.68624480 energy(sigma->0) = -445.73128986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2669481E-01 (-0.3260877E-01)
number of electron 325.9999970 magnetization
augmentation part 9.2087406 magnetization
Broyden mixing:
rms(total) = 0.80378E-01 rms(broyden)= 0.77859E-01
rms(prec ) = 0.88562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
2.7409 2.5455 0.9601 0.9315 0.9315 0.8206 0.8206 0.4474 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.51197029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02441638
PAW double counting = 34749.04958263 -34079.60952414
entropy T*S EENTRO = -0.06915192
eigenvalues EBANDS = -2597.06675281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72711758 eV
energy without entropy = -445.65796566 energy(sigma->0) = -445.70406694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3432752E-02 (-0.1800843E-02)
number of electron 325.9999969 magnetization
augmentation part 9.2322890 magnetization
Broyden mixing:
rms(total) = 0.22540E-01 rms(broyden)= 0.22513E-01
rms(prec ) = 0.26293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
2.7428 2.4761 1.1279 0.8956 0.8956 0.7851 0.7851 0.6833 0.4582 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.20230623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04875107
PAW double counting = 34644.82293315 -33975.33626123
entropy T*S EENTRO = -0.07569200
eigenvalues EBANDS = -2597.44425766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73055033 eV
energy without entropy = -445.65485833 energy(sigma->0) = -445.70531966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7663066E-03 (-0.3883329E-03)
number of electron 325.9999969 magnetization
augmentation part 9.2361963 magnetization
Broyden mixing:
rms(total) = 0.15896E-01 rms(broyden)= 0.15886E-01
rms(prec ) = 0.18944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
2.8834 2.4100 1.3438 0.9691 0.9691 0.8480 0.7495 0.7495 0.3016 0.4459
0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.62141639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08099101
PAW double counting = 34651.58602050 -33982.10391691
entropy T*S EENTRO = -0.07544908
eigenvalues EBANDS = -2597.05382834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73131664 eV
energy without entropy = -445.65586756 energy(sigma->0) = -445.70616694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1620584E-02 (-0.1468297E-03)
number of electron 325.9999969 magnetization
augmentation part 9.2396433 magnetization
Broyden mixing:
rms(total) = 0.15469E-01 rms(broyden)= 0.15317E-01
rms(prec ) = 0.18931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
2.9786 2.2493 1.9651 0.9276 0.9276 0.9156 0.9156 0.7342 0.7342 0.3017
0.4509 0.6463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38515.11050812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11532814
PAW double counting = 34656.27283580 -33986.79954551
entropy T*S EENTRO = -0.07709684
eigenvalues EBANDS = -2596.59023327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73293722 eV
energy without entropy = -445.65584038 energy(sigma->0) = -445.70723827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2364319E-02 (-0.6191211E-04)
number of electron 325.9999969 magnetization
augmentation part 9.2319300 magnetization
Broyden mixing:
rms(total) = 0.10324E-01 rms(broyden)= 0.10191E-01
rms(prec ) = 0.12408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
3.1332 2.4859 2.3360 0.9473 0.9473 1.0766 1.0766 0.7556 0.7556 0.3017
0.4495 0.7290 0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38515.10916171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13260683
PAW double counting = 34662.43981736 -33992.97314582
entropy T*S EENTRO = -0.07574823
eigenvalues EBANDS = -2596.60595255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73530154 eV
energy without entropy = -445.65955332 energy(sigma->0) = -445.71005213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2266645E-02 (-0.6974564E-04)
number of electron 325.9999969 magnetization
augmentation part 9.2398285 magnetization
Broyden mixing:
rms(total) = 0.16257E-01 rms(broyden)= 0.16159E-01
rms(prec ) = 0.19043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
3.1787 2.5074 2.5074 0.9815 0.9815 1.0715 1.0715 0.7607 0.7607 0.3017
0.8666 0.4495 0.6461 0.6461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.79327031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12269592
PAW double counting = 34652.49589877 -33983.02814421
entropy T*S EENTRO = -0.07716519
eigenvalues EBANDS = -2596.91386574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73756819 eV
energy without entropy = -445.66040300 energy(sigma->0) = -445.71184646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9953233E-03 (-0.3175368E-04)
number of electron 325.9999969 magnetization
augmentation part 9.2345253 magnetization
Broyden mixing:
rms(total) = 0.43747E-02 rms(broyden)= 0.41721E-02
rms(prec ) = 0.51324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
3.6794 2.4911 2.4911 1.2697 1.2265 1.2265 0.9515 0.9515 0.7599 0.7599
0.3017 0.7994 0.4490 0.6081 0.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.72513018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12741627
PAW double counting = 34656.52756247 -33987.06222894
entropy T*S EENTRO = -0.07606745
eigenvalues EBANDS = -2596.98639825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73856351 eV
energy without entropy = -445.66249606 energy(sigma->0) = -445.71320769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1598582E-02 (-0.3018009E-04)
number of electron 325.9999969 magnetization
augmentation part 9.2339600 magnetization
Broyden mixing:
rms(total) = 0.76191E-02 rms(broyden)= 0.75961E-02
rms(prec ) = 0.87421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
4.8034 2.9150 2.2549 2.2549 1.1123 1.1123 0.9686 0.9686 0.3017 0.7591
0.7591 0.8297 0.8297 0.4492 0.6141 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.41976956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12178643
PAW double counting = 34654.29128559 -33984.82299193
entropy T*S EENTRO = -0.07574280
eigenvalues EBANDS = -2597.29101240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74016209 eV
energy without entropy = -445.66441929 energy(sigma->0) = -445.71491449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.5348436E-03 (-0.1523591E-04)
number of electron 325.9999969 magnetization
augmentation part 9.2377850 magnetization
Broyden mixing:
rms(total) = 0.49774E-02 rms(broyden)= 0.48969E-02
rms(prec ) = 0.56898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
6.1710 2.9665 2.4191 2.0506 1.2290 1.2290 0.9465 0.9465 1.0015 1.0015
0.7434 0.7434 0.3017 0.4492 0.6653 0.6367 0.6367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.31184873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11830028
PAW double counting = 34654.53356413 -33985.06439689
entropy T*S EENTRO = -0.07651104
eigenvalues EBANDS = -2597.39608727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74069694 eV
energy without entropy = -445.66418590 energy(sigma->0) = -445.71519326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2051167E-03 (-0.3674282E-05)
number of electron 325.9999969 magnetization
augmentation part 9.2363576 magnetization
Broyden mixing:
rms(total) = 0.76966E-03 rms(broyden)= 0.74278E-03
rms(prec ) = 0.84819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
6.9167 3.1044 2.4624 1.7978 1.7978 1.1666 1.1666 0.9566 0.9566 0.3017
0.7452 0.7452 0.8617 0.8617 0.8294 0.4492 0.6235 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.30286611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12153579
PAW double counting = 34656.73124590 -33987.26277949
entropy T*S EENTRO = -0.07624225
eigenvalues EBANDS = -2597.40807847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74090205 eV
energy without entropy = -445.66465980 energy(sigma->0) = -445.71548797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1020398E-03 (-0.1020808E-05)
number of electron 325.9999969 magnetization
augmentation part 9.2363382 magnetization
Broyden mixing:
rms(total) = 0.12300E-02 rms(broyden)= 0.12298E-02
rms(prec ) = 0.14061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
6.9934 3.0372 2.3768 2.3768 1.3487 1.3487 1.3073 0.9410 0.9410 0.3017
0.9658 0.9658 0.7441 0.7441 0.4492 0.7489 0.7489 0.6221 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.27895620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12115492
PAW double counting = 34657.64889848 -33988.18077454
entropy T*S EENTRO = -0.07629588
eigenvalues EBANDS = -2597.43131345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74100409 eV
energy without entropy = -445.66470821 energy(sigma->0) = -445.71557213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.4494968E-04 (-0.4152784E-06)
number of electron 325.9999969 magnetization
augmentation part 9.2358508 magnetization
Broyden mixing:
rms(total) = 0.73577E-03 rms(broyden)= 0.72058E-03
rms(prec ) = 0.84445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
7.3783 3.1521 2.5116 2.5116 1.7772 1.1915 1.1915 1.2649 1.2649 0.9524
0.9524 0.3017 0.7466 0.7466 0.8561 0.8561 0.4492 0.7741 0.6254 0.6254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.23731894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11999144
PAW double counting = 34656.79649153 -33987.32798520
entropy T*S EENTRO = -0.07617470
eigenvalues EBANDS = -2597.47233575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74104904 eV
energy without entropy = -445.66487434 energy(sigma->0) = -445.71565747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5634390E-04 (-0.3812975E-06)
number of electron 325.9999969 magnetization
augmentation part 9.2359279 magnetization
Broyden mixing:
rms(total) = 0.68356E-03 rms(broyden)= 0.68325E-03
rms(prec ) = 0.77746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
7.4386 3.0719 3.0719 2.5237 2.0454 1.2363 1.2363 1.3948 0.9451 0.9451
1.0443 1.0443 0.3017 0.7461 0.7461 0.4492 0.7792 0.7792 0.7735 0.6251
0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.20140005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11946728
PAW double counting = 34656.88429999 -33987.41552807
entropy T*S EENTRO = -0.07617532
eigenvalues EBANDS = -2597.50805179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74110539 eV
energy without entropy = -445.66493007 energy(sigma->0) = -445.71571361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1808682E-04 (-0.1563701E-06)
number of electron 325.9999969 magnetization
augmentation part 9.2360808 magnetization
Broyden mixing:
rms(total) = 0.17782E-03 rms(broyden)= 0.17094E-03
rms(prec ) = 0.18613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
7.6009 3.2080 2.9232 2.5748 1.8245 1.8245 1.2238 1.2238 1.1773 1.1773
0.9575 0.9575 0.3017 0.7464 0.7464 0.8519 0.8519 0.4492 0.7749 0.7749
0.6253 0.6253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.19664016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11988180
PAW double counting = 34657.03050185 -33987.56178958
entropy T*S EENTRO = -0.07621860
eigenvalues EBANDS = -2597.51314136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74112347 eV
energy without entropy = -445.66490487 energy(sigma->0) = -445.71571727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.6125334E-05 (-0.8021896E-07)
number of electron 325.9999969 magnetization
augmentation part 9.2360808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23823.57440837
-Hartree energ DENC = -38514.19178427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11998436
PAW double counting = 34657.07306154 -33987.60448271
entropy T*S EENTRO = -0.07623203
eigenvalues EBANDS = -2597.51795905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74112960 eV
energy without entropy = -445.66489757 energy(sigma->0) = -445.71571892
--------------------------------------------------------------------------------------------------------
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 -90.0451 7 -89.7587 8 -90.2398 9 -89.7625 10 -90.2322
11 -89.9216 12 -89.8605 13 -89.8978 14 -89.8845 15 -89.9787
16 -90.1157 17 -90.1171 18 -89.8812 19 -90.2277 20 -89.9409
21 -90.2428 22 -89.8930 23 -89.9266 24 -89.8963 25 -89.8773
26 -89.9867 27 -90.0560 28 -89.7470 29 -90.2469 30 -89.7701
31 -90.2332 32 -89.8700 33 -89.8983 34 -89.8714 35 -89.9472
36 -90.0865 37 -90.2087 38 -89.8994 39 -90.2264 40 -89.9272
41 -90.2377 42 -90.1246 43 -76.0692 44 -76.7732 45 -77.0187
46 -77.0151 47 -76.7462 48 -76.4253 49 -77.0163 50 -77.0240
51 -76.4424 52 -76.7825 53 -77.0074 54 -77.0142 55 -76.8021
56 -76.5396 57 -77.0181 58 -77.0122 59 -39.9778 60 -40.3248
61 -40.3541 62 -39.9056 63 -39.9070 64 -40.3536 65 -40.3310
66 -40.0694 67 -39.9591 68 -40.3365 69 -40.3526 70 -39.9573
71 -40.3536 72 -40.3236 73 -37.9402 74 -68.1824 75 -80.3409
76 -79.3744 77 -80.3022 78 -79.8920 79 -77.9144 80 -79.3693
E-fermi : -0.9272 XC(G=0): -5.5307 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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204 3.1756 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
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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 29970.74651-35745.85192 29598.61389 102.82950 37.32093 66.84002
Hartree 34370.13136-29378.20915 33522.17898 36.15083 48.83500 55.25573
E(xc) -1328.35562 -1329.85970 -1327.63360 0.31257 -0.14438 -0.06787
Local -68598.89096 60858.75752-67343.16206 -136.61174 -94.14553 -126.86238
n-local 890.94674 906.03643 907.58864 -0.81327 0.24863 3.06423
augment -22.49764 -20.47277 -23.96303 -0.41437 0.34085 0.73417
Kinetic 4567.11899 4546.93550 4504.17322 -2.47670 6.99052 -0.36166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2439542 -18.1074338 -17.6473138 -1.0231825 -0.5539902 -1.3977604
in kB -4.7563771 -13.7934679 -13.4429682 -0.7794167 -0.4220060 -1.0647540
external PRESSURE = -10.6642711 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.305E+02 0.466E+02 -.111E+03 -.351E+02 -.528E+01 0.855E+00 0.466E+01 -.510E-04 0.233E-03 0.433E-04
0.402E+01 -.504E+02 -.660E+01 -.406E+01 0.417E+02 0.658E+01 -.135E-01 0.779E+01 0.558E-01 -.445E-04 0.768E-03 0.447E-04
0.487E+02 -.575E+03 -.873E+02 -.554E+02 0.588E+03 0.881E+02 0.661E+01 -.133E+02 -.854E+00 -.295E-03 -.751E-03 -.261E-03
-.216E+03 -.808E+03 -.542E+02 0.260E+03 0.823E+03 0.447E+02 -.439E+02 -.149E+02 0.940E+01 0.257E-02 -.227E-02 0.106E-02
0.119E+03 -.829E+03 0.345E+03 -.133E+03 0.842E+03 -.384E+03 0.145E+02 -.133E+02 0.388E+02 -.129E-02 -.218E-02 -.167E-02
0.367E+02 -.801E+03 -.324E+03 -.461E+02 0.815E+03 0.368E+03 0.936E+01 -.147E+02 -.440E+02 0.106E-02 -.247E-02 0.273E-02
0.203E+03 -.737E+03 -.267E+02 -.231E+03 0.746E+03 0.365E+02 0.273E+02 -.823E+01 -.970E+01 -.300E-02 -.308E-02 -.131E-02
0.141E+02 -.833E+03 -.269E+02 -.143E+02 0.883E+03 0.273E+02 0.250E+00 -.487E+02 -.424E+00 -.134E-03 0.303E-02 0.175E-03
-.247E+03 -.761E+03 0.239E+03 0.279E+03 0.770E+03 -.251E+03 -.320E+02 -.903E+01 0.120E+02 0.155E-02 -.293E-02 -.440E-02
-----------------------------------------------------------------------------------------------
-.638E+02 0.675E+02 0.359E+02 0.568E-13 0.102E-11 0.142E-12 0.639E+02 -.675E+02 -.358E+02 -.176E-04 -.445E-01 -.400E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50856 7.79231 0.68064 0.005808 -0.001530 -0.007012
6.51334 9.75472 4.81638 -0.006986 0.003475 0.006744
0.76057 7.78662 2.08839 0.010747 -0.003043 0.009698
0.76156 9.71125 3.44413 0.018283 0.007922 0.017235
6.57859 13.72874 4.75270 0.049285 -0.081085 -0.036277
0.80669 13.63161 3.32600 -0.052201 -0.013528 -0.071476
6.51026 11.61634 0.71671 0.019821 0.007741 -0.007212
6.47977 5.81880 4.79201 0.000916 0.005502 0.008397
0.76756 11.61915 2.09776 -0.001525 0.017246 0.032107
0.73093 5.80025 3.40013 0.004684 -0.000875 -0.002344
2.68290 16.77416 5.60717 0.274442 -0.064744 -0.297330
6.51153 7.80066 6.12288 0.001271 -0.003056 -0.004811
6.51142 9.73170 10.17523 0.015919 0.004300 -0.008508
0.76328 7.83011 7.52388 0.010269 0.014122 0.008536
0.76891 9.81941 8.80863 0.003740 0.013032 -0.032414
6.52230 13.60623 10.30416 0.005532 0.021967 0.037997
0.78000 13.75304 8.91117 -0.003293 -0.268029 0.095830
6.52027 11.75378 6.08168 -0.000390 0.022968 -0.009012
6.47984 5.80051 10.21526 0.004006 0.001883 0.005319
0.77006 11.81611 7.49399 0.012593 0.030126 0.007102
0.73374 5.82845 8.83182 0.005528 0.015184 -0.013515
2.67617 7.79362 0.68088 -0.000491 -0.011841 -0.011243
2.67789 9.77241 4.81474 0.005697 -0.000654 0.024758
4.59240 7.79610 2.08734 -0.005224 0.003463 0.016054
4.59815 9.71851 3.45049 -0.012634 0.018687 0.008681
2.73102 13.72670 4.70044 -0.006889 0.280477 0.215089
4.65745 13.67263 3.34972 0.101664 -0.024951 -0.037212
2.69955 11.61481 0.73733 0.004249 -0.011714 -0.010174
2.64677 5.81550 4.78990 0.001989 0.026428 0.010650
4.61585 11.64465 2.12801 0.032786 0.003514 -0.017521
4.56376 5.81011 3.40147 -0.000018 -0.004210 -0.000257
2.67466 7.80481 6.11758 0.001081 0.022563 -0.022516
2.68522 9.73723 10.18281 -0.010620 -0.021024 -0.000369
4.59178 7.81225 7.51647 -0.006540 0.001354 0.001994
4.59634 9.78788 8.80567 -0.001311 0.018517 -0.021472
2.69431 13.59617 10.32433 0.014390 -0.024914 0.044057
4.59642 13.69192 8.90087 -0.008251 0.079478 -0.046344
2.68783 11.78614 6.07779 -0.010455 -0.100951 0.028383
2.64974 5.80021 10.21652 0.000834 0.005789 0.007610
4.60227 11.77045 7.49344 -0.005709 0.003872 0.004300
4.56411 5.81867 8.82895 -0.000196 0.001768 -0.009112
4.52499 16.75381 8.09936 -0.069894 0.137703 0.064319
2.78317 15.08033 5.59828 -0.175306 -0.116821 -0.001176
0.86083 14.92735 2.26592 0.009838 0.019033 -0.011428
2.56455 4.51253 5.85867 -0.006773 0.018079 -0.007017
0.64612 4.49044 2.34014 -0.006476 -0.000374 0.007255
2.79035 14.91625 0.50732 0.009241 -0.000927 0.005216
0.91913 15.28915 8.44306 0.026615 0.206038 -0.117675
2.56340 4.49599 0.44526 -0.007419 -0.004533 -0.005445
0.64863 4.54718 7.73793 -0.006528 0.002638 0.008898
6.65572 14.98410 5.80498 0.095616 0.068117 0.083065
4.71495 14.96935 2.29360 0.044823 -0.004989 -0.031635
6.39409 4.51778 5.86232 -0.007336 -0.004155 -0.008053
4.48070 4.50223 2.33932 -0.007746 -0.006674 0.004588
6.59858 14.93580 0.48119 0.017710 -0.004763 -0.019073
4.57862 15.10209 8.08070 -0.088708 -0.089723 0.034886
6.39553 4.49599 0.44346 -0.008001 -0.006139 -0.005818
4.47927 4.53136 7.74245 -0.005276 -0.004469 0.007613
0.09272 15.04137 1.62083 -0.014468 -0.013845 -0.001326
7.15368 4.43595 6.51501 0.008169 -0.003226 0.004497
1.40439 4.40052 1.68856 0.008697 -0.001988 -0.005670
2.02038 15.04468 1.15082 -0.022940 0.018376 0.023630
0.69843 15.81075 7.63757 0.131652 0.047736 -0.083325
7.15371 4.40426 1.09505 0.008977 -0.003061 0.004908
1.41116 4.45144 7.09037 0.007974 0.001915 -0.004747
7.24987 15.76280 5.69141 -0.080439 0.022970 -0.048981
3.94073 15.06704 1.65301 -0.021135 0.032175 -0.021825
3.32358 4.42442 6.51075 0.009473 0.005318 0.003575
5.23884 4.41114 1.68775 0.008702 -0.004166 -0.007471
5.84069 15.05752 1.13965 -0.038070 0.014358 0.030219
3.32175 4.40727 1.09695 0.009588 -0.003317 0.006172
5.24010 4.44238 7.09194 0.010731 -0.003985 -0.005874
3.34546 19.06443 7.12877 -0.060822 -0.963762 0.030295
3.35543 17.43944 7.08262 -0.075873 -0.199775 -0.102323
6.02355 17.20722 7.78717 -0.042399 0.086526 -0.053401
2.10307 17.23296 4.14638 -0.028441 0.011704 0.355315
4.22470 17.19562 9.60671 0.010399 -0.082290 0.034483
1.08542 16.82170 6.24028 -0.142487 -0.172931 0.046876
3.34195 20.01647 7.13711 0.005129 1.251693 0.019249
4.26807 17.11068 5.06660 0.020403 -0.243695 -0.157204
-----------------------------------------------------------------------------------
total drift: 0.040926 -0.012792 0.093936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7411295976 eV
energy without entropy= -445.6648975677 energy(sigma->0) = -445.71571892
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.706 0.919 0.170 1.795
6 0.713 0.919 0.154 1.785
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.937 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.591 0.884 0.457 1.932
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.059 1.700
16 0.717 0.912 0.153 1.781
17 0.707 0.914 0.184 1.806
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.909 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.924 0.182 1.809
27 0.714 0.916 0.154 1.784
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.932 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.909 0.174 1.789
38 0.727 0.916 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.952 0.481 2.062
43 1.239 2.957 0.005 4.201
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.240 2.961 0.009 4.209
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.237 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.139 0.008 0.001 0.148
74 1.017 2.050 0.006 3.074
75 1.474 3.749 0.006 5.229
76 1.473 3.746 0.005 5.225
77 1.474 3.748 0.006 5.228
78 1.471 3.746 0.003 5.220
79 1.471 3.757 0.007 5.235
80 1.480 3.712 0.004 5.195
--------------------------------------------------
tot 61.81 110.36 5.03 177.21
total amount of memory used by VASP MPI-rank0 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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): 763.084
User time (sec): 761.292
System time (sec): 1.792
Elapsed time (sec): 763.174
Maximum memory used (kb): 1578648.
Average memory used (kb): N/A
Minor page faults: 172724
Major page faults: 0
Voluntary context switches: 8147