iterations/neb0_image07_iter7_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 09:26:49
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 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 0.859 0.542 0.438- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.306- 44 1.69 9 2.35 26 2.35 5 2.36
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.343 0.656 0.522- 76 1.61 43 1.65 78 1.66 74 1.72 80 1.94
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39
17 0.103 0.541 0.822- 48 1.57 16 2.37 20 2.38 36 2.38
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 17 2.38 15 2.38
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 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 0.351 0.539 0.434- 43 1.67 6 2.35 27 2.36 38 2.37
27 0.606 0.542 0.313- 52 1.68 26 2.36 5 2.36 30 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.952- 47 1.68 28 2.35 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.65 36 2.38 40 2.38 16 2.39
38 0.351 0.463 0.561- 23 2.36 26 2.37 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- 38 2.38 35 2.38 18 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 0.599 0.661 0.743- 75 1.58 77 1.59 56 1.63 74 1.71
43 0.331 0.591 0.528- 11 1.65 26 1.67
44 0.113 0.590 0.209- 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 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.112 0.600 0.776- 63 1.04 17 1.57
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.866 0.592 0.535- 66 0.98 5 1.65
52 0.617 0.591 0.208- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.597 0.742- 42 1.63 37 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.083 0.628 0.709- 48 1.04
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.532- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.444 0.748 0.646- 79 1.04
74 0.457 0.687 0.638- 42 1.71 11 1.72
75 0.794 0.679 0.721- 42 1.58
76 0.301 0.682 0.389- 11 1.61
77 0.545 0.680 0.877- 42 1.59
78 0.142 0.665 0.575- 11 1.66
79 0.434 0.789 0.662- 73 1.04
80 0.557 0.694 0.481- 11 1.94
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)
0.849139620 0.307735300 0.062611570
0.849751850 0.385309380 0.444328130
0.099046600 0.307490610 0.192484910
0.099337490 0.383472650 0.317710020
0.858976560 0.542313780 0.437915790
0.102999550 0.537530340 0.305711450
0.847328920 0.458960220 0.066405910
0.845509440 0.229827080 0.442136780
0.099224990 0.458547330 0.192119710
0.095313460 0.229072380 0.313827890
0.343410380 0.656044670 0.521589900
0.849684600 0.308121170 0.564949470
0.849359120 0.384418710 0.938923600
0.099350100 0.309199020 0.694428690
0.100343090 0.387721180 0.812939000
0.852168960 0.537386550 0.949994240
0.102586290 0.541475210 0.822136090
0.851150820 0.464334610 0.560775390
0.845503550 0.229064710 0.942519950
0.100766940 0.466031330 0.690873500
0.095648510 0.230193940 0.815000470
0.349170150 0.307756570 0.062752910
0.349928340 0.384680740 0.443582210
0.599236930 0.307923770 0.192451170
0.600242120 0.384004690 0.317800170
0.350648980 0.539126290 0.434089070
0.606176100 0.541650850 0.312764150
0.353179730 0.458726700 0.068343750
0.345208370 0.229490490 0.442021200
0.601563580 0.461038190 0.198863370
0.595403050 0.229459090 0.313978390
0.348747540 0.307713910 0.564788460
0.350895820 0.384524390 0.939461920
0.599114160 0.308481580 0.693387850
0.600047190 0.386554400 0.812069640
0.352639690 0.536988060 0.952366810
0.600135350 0.540808290 0.820537110
0.350967350 0.463102930 0.561308870
0.345620020 0.229089090 0.942677080
0.601070690 0.464748510 0.690835920
0.595494390 0.229822900 0.814797150
0.598563320 0.661035500 0.742993560
0.331276780 0.591013750 0.528031740
0.112873580 0.589691710 0.209383120
0.334455590 0.177992640 0.540559120
0.084216160 0.177335590 0.215970460
0.362998980 0.589493180 0.046693650
0.112326920 0.600271450 0.776028380
0.334461300 0.177564640 0.041063890
0.084659950 0.179569920 0.714103390
0.866252450 0.592415880 0.535382260
0.617074230 0.590774300 0.208440480
0.834249680 0.178452930 0.540997370
0.584622170 0.177797390 0.215891800
0.862003260 0.590088890 0.043921660
0.594131500 0.596804240 0.742304190
0.834510160 0.177550150 0.040926680
0.584387630 0.178999930 0.714453790
0.012786350 0.594106930 0.149518360
0.933434480 0.175180460 0.601191000
0.183192470 0.173802250 0.155827530
0.262847930 0.593952100 0.106860250
0.083459800 0.628205270 0.709137300
0.933452120 0.173981070 0.101117160
0.184108900 0.175823940 0.654248670
0.950907010 0.621449120 0.532341790
0.514636210 0.595087830 0.150394430
0.433452040 0.174667400 0.600853310
0.683591710 0.174206390 0.155744570
0.763093070 0.594019610 0.105398320
0.433483300 0.174064260 0.101193050
0.683703860 0.175526310 0.654390700
0.444367490 0.748282190 0.646383990
0.456960610 0.687286100 0.637843350
0.793941810 0.678791890 0.721457750
0.300573830 0.681719270 0.389307070
0.544846490 0.680475160 0.876872050
0.142378830 0.664729670 0.575006450
0.434388650 0.788750800 0.662384500
0.557281690 0.693532600 0.481374540
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)
0.84913962 0.30773530 0.06261157
0.84975185 0.38530938 0.44432813
0.09904660 0.30749061 0.19248491
0.09933749 0.38347265 0.31771002
0.85897656 0.54231378 0.43791579
0.10299955 0.53753034 0.30571145
0.84732892 0.45896022 0.06640591
0.84550944 0.22982708 0.44213678
0.09922499 0.45854733 0.19211971
0.09531346 0.22907238 0.31382789
0.34341038 0.65604467 0.52158990
0.84968460 0.30812117 0.56494947
0.84935912 0.38441871 0.93892360
0.09935010 0.30919902 0.69442869
0.10034309 0.38772118 0.81293900
0.85216896 0.53738655 0.94999424
0.10258629 0.54147521 0.82213609
0.85115082 0.46433461 0.56077539
0.84550355 0.22906471 0.94251995
0.10076694 0.46603133 0.69087350
0.09564851 0.23019394 0.81500047
0.34917015 0.30775657 0.06275291
0.34992834 0.38468074 0.44358221
0.59923693 0.30792377 0.19245117
0.60024212 0.38400469 0.31780017
0.35064898 0.53912629 0.43408907
0.60617610 0.54165085 0.31276415
0.35317973 0.45872670 0.06834375
0.34520837 0.22949049 0.44202120
0.60156358 0.46103819 0.19886337
0.59540305 0.22945909 0.31397839
0.34874754 0.30771391 0.56478846
0.35089582 0.38452439 0.93946192
0.59911416 0.30848158 0.69338785
0.60004719 0.38655440 0.81206964
0.35263969 0.53698806 0.95236681
0.60013535 0.54080829 0.82053711
0.35096735 0.46310293 0.56130887
0.34562002 0.22908909 0.94267708
0.60107069 0.46474851 0.69083592
0.59549439 0.22982290 0.81479715
0.59856332 0.66103550 0.74299356
0.33127678 0.59101375 0.52803174
0.11287358 0.58969171 0.20938312
0.33445559 0.17799264 0.54055912
0.08421616 0.17733559 0.21597046
0.36299898 0.58949318 0.04669365
0.11232692 0.60027145 0.77602838
0.33446130 0.17756464 0.04106389
0.08465995 0.17956992 0.71410339
0.86625245 0.59241588 0.53538226
0.61707423 0.59077430 0.20844048
0.83424968 0.17845293 0.54099737
0.58462217 0.17779739 0.21589180
0.86200326 0.59008889 0.04392166
0.59413150 0.59680424 0.74230419
0.83451016 0.17755015 0.04092668
0.58438763 0.17899993 0.71445379
0.01278635 0.59410693 0.14951836
0.93343448 0.17518046 0.60119100
0.18319247 0.17380225 0.15582753
0.26284793 0.59395210 0.10686025
0.08345980 0.62820527 0.70913730
0.93345212 0.17398107 0.10111716
0.18410890 0.17582394 0.65424867
0.95090701 0.62144912 0.53234179
0.51463621 0.59508783 0.15039443
0.43345204 0.17466740 0.60085331
0.68359171 0.17420639 0.15574457
0.76309307 0.59401961 0.10539832
0.43348330 0.17406426 0.10119305
0.68370386 0.17552631 0.65439070
0.44436749 0.74828219 0.64638399
0.45696061 0.68728610 0.63784335
0.79394181 0.67879189 0.72145775
0.30057383 0.68171927 0.38930707
0.54484649 0.68047516 0.87687205
0.14237883 0.66472967 0.57500645
0.43438865 0.78875080 0.66238450
0.55728169 0.69353260 0.48137454
position of ions in cartesian coordinates (Angst):
6.50704182 7.79376575 0.67853786
6.51173340 9.75842242 4.81529947
0.75900400 7.78756869 2.08600902
0.76123312 9.71190503 3.44310609
6.58242328 13.73474726 4.74580727
0.78929585 13.61360090 3.31307447
6.49316625 11.62371832 0.71965811
6.47922339 5.82064659 4.79155124
0.76037102 11.61326139 2.08205125
0.73039658 5.80153291 3.40103444
2.63158808 16.61511852 5.65260536
6.51121806 7.80353838 6.12250429
6.50872387 9.73586513 10.17535917
0.76132975 7.83083622 7.52570426
0.76893913 9.81950415 8.81003131
6.53025596 13.60995924 10.29533458
0.78612900 13.71350946 8.90970256
6.52245385 11.75983120 6.07726870
6.47917825 5.80133866 10.21433375
0.77218714 11.80280267 7.48717575
0.73296410 5.82993776 8.83237199
2.67572578 7.79430444 0.68006960
2.68153586 9.74250136 4.80721574
4.59201252 7.79853898 2.08564337
4.59971539 9.72537958 3.44408307
2.68705820 13.65402025 4.70433611
4.64518807 13.71795776 3.38950641
2.70645159 11.61780415 0.74065899
2.64536626 5.81212205 4.79029867
4.60984187 11.67634541 2.15513405
4.56263311 5.81132681 3.40266545
2.67248727 7.79322403 6.12075939
2.68894976 9.73854161 10.18119309
4.59107172 7.81266619 7.51442441
4.59822162 9.78995405 8.80060983
2.70231321 13.59986701 10.32104674
4.59889720 13.69661891 8.89237400
2.68949790 11.72863743 6.08305016
2.64852078 5.80195611 10.21603661
4.60606480 11.77031371 7.48676848
4.56333306 5.82054073 8.83016856
4.58685058 16.74151728 8.05201439
2.53860709 14.96813244 5.72241725
0.86496153 14.93465019 2.26913931
2.56296663 4.50787720 5.85817973
0.64535686 4.49123662 2.34052803
2.78169748 14.92962218 0.50603123
0.86077242 15.20259480 8.41002132
2.56301039 4.49703759 0.44502005
0.64875766 4.54782371 7.73892410
6.63817915 15.00364306 5.80207675
4.72870153 14.96206808 2.25892368
6.39293872 4.51953460 5.86292916
4.48001815 4.50293226 2.33967557
6.60561718 14.94470925 0.47599045
4.55288910 15.11478354 8.04454351
6.39493481 4.49667061 0.44353307
4.47822085 4.53338803 7.74272148
0.09798308 15.04647093 1.62036934
7.15300176 4.43665537 6.51526318
1.40382222 4.40175054 1.68874346
2.01422997 15.04254968 1.15807231
0.63956079 15.91005231 7.68510530
7.15313694 4.40627938 1.09583295
1.41084491 4.45295227 7.09026294
7.28689551 15.73894470 5.76912639
3.94370874 15.07131340 1.62986354
3.32158633 4.42366151 6.51160354
5.23843163 4.41198587 1.68784440
5.84765850 15.04425945 1.14222900
3.32182588 4.40838626 1.09665539
5.23929105 4.44541443 7.09180216
3.40523251 18.95114440 7.00503136
3.50173485 17.40634523 6.91247422
6.08405548 17.19121916 7.81862522
2.30332732 17.26535858 4.21902194
4.17521314 17.23385000 9.50289039
1.09106321 16.83507657 6.23149440
3.32876366 19.97606051 7.17843305
4.27050532 17.56454533 5.21678105
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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 : 1696
total energy-change (2. order) : 0.2104793E+04 (-0.1160181E+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 = 23697.38036520
-Hartree energ DENC = -37874.53389858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29829893
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01083998
eigenvalues EBANDS = -528.45020871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.79274970 eV
energy without entropy = 2104.78190973 energy(sigma->0) = 2104.78913638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2243331E+04 (-0.2155643E+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 = 23697.38036520
-Hartree energ DENC = -37874.53389858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29829893
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02043300
eigenvalues EBANDS = -2771.79079139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.53823995 eV
energy without entropy = -138.55867295 energy(sigma->0) = -138.54505095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3250540E+03 (-0.3201916E+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 = 23697.38036520
-Hartree energ DENC = -37874.53389858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29829893
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02111100
eigenvalues EBANDS = -3096.80320907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.59220163 eV
energy without entropy = -463.57109063 energy(sigma->0) = -463.58516463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1285723E+02 (-0.1280747E+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 = 23697.38036520
-Hartree energ DENC = -37874.53389858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29829893
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02121383
eigenvalues EBANDS = -3109.66033125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.44942664 eV
energy without entropy = -476.42821281 energy(sigma->0) = -476.44235536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4799942E+00 (-0.4797177E+00)
number of electron 326.0000006 magnetization
augmentation part 12.2386154 magnetization
Broyden mixing:
rms(total) = 0.43000E+01 rms(broyden)= 0.42968E+01
rms(prec ) = 0.44919E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -37874.53389858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29829893
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02122012
eigenvalues EBANDS = -3110.14031916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.92942083 eV
energy without entropy = -476.90820072 energy(sigma->0) = -476.92234746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2913805E+02 (-0.1479715E+02)
number of electron 325.9999986 magnetization
augmentation part 9.3483084 magnetization
Broyden mixing:
rms(total) = 0.27278E+01 rms(broyden)= 0.27250E+01
rms(prec ) = 0.27809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38280.20865523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.78616629
PAW double counting = 19932.49071265 -19263.67812511
entropy T*S EENTRO = 0.01427161
eigenvalues EBANDS = -2695.45798256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.79137294 eV
energy without entropy = -447.80564455 energy(sigma->0) = -447.79613014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2783446E+01 (-0.2457534E+01)
number of electron 325.9999996 magnetization
augmentation part 8.9219673 magnetization
Broyden mixing:
rms(total) = 0.12368E+01 rms(broyden)= 0.12365E+01
rms(prec ) = 0.12640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38319.76996329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38447166
PAW double counting = 26869.94064252 -26200.87154129
entropy T*S EENTRO = -0.04508836
eigenvalues EBANDS = -2656.90868735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00792670 eV
energy without entropy = -444.96283834 energy(sigma->0) = -444.99289724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4595675E+00 (-0.4092182E+00)
number of electron 325.9999994 magnetization
augmentation part 9.1752507 magnetization
Broyden mixing:
rms(total) = 0.54086E+00 rms(broyden)= 0.54077E+00
rms(prec ) = 0.55812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
0.9356 0.9356 2.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38328.75626391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.44303590
PAW double counting = 30953.08667031 -30283.55606585
entropy T*S EENTRO = -0.04399014
eigenvalues EBANDS = -2649.98398493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54835921 eV
energy without entropy = -444.50436907 energy(sigma->0) = -444.53369583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3506828E-01 (-0.1075120E+00)
number of electron 325.9999992 magnetization
augmentation part 9.1818593 magnetization
Broyden mixing:
rms(total) = 0.25816E+00 rms(broyden)= 0.25761E+00
rms(prec ) = 0.28504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
2.1767 0.8672 0.8672 1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38370.39237147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33535280
PAW double counting = 34235.37237349 -33565.95806846
entropy T*S EENTRO = -0.02663578
eigenvalues EBANDS = -2612.10618092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51329094 eV
energy without entropy = -444.48665516 energy(sigma->0) = -444.50441234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.3896358E+00 (-0.4298154E+00)
number of electron 326.0000012 magnetization
augmentation part 9.5027518 magnetization
Broyden mixing:
rms(total) = 0.80256E+00 rms(broyden)= 0.79694E+00
rms(prec ) = 0.91216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
2.3904 1.0023 1.0023 0.8867 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38378.25961273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88085133
PAW double counting = 34559.47752229 -33890.04181028
entropy T*S EENTRO = 0.00502752
eigenvalues EBANDS = -2605.22714430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90292676 eV
energy without entropy = -444.90795428 energy(sigma->0) = -444.90460260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.4875252E+00 (-0.1905961E+00)
number of electron 325.9999992 magnetization
augmentation part 9.1710890 magnetization
Broyden mixing:
rms(total) = 0.13677E+00 rms(broyden)= 0.11614E+00
rms(prec ) = 0.12944E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.4706 1.3083 0.9566 0.9566 0.7639 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38386.23798880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74052049
PAW double counting = 35024.94452448 -34355.61521226
entropy T*S EENTRO = -0.03467354
eigenvalues EBANDS = -2597.47481139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41540160 eV
energy without entropy = -444.38072807 energy(sigma->0) = -444.40384376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6434720E-01 (-0.7262953E-02)
number of electron 325.9999994 magnetization
augmentation part 9.1770624 magnetization
Broyden mixing:
rms(total) = 0.48879E-01 rms(broyden)= 0.48657E-01
rms(prec ) = 0.52817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
2.1932 2.1311 0.9894 0.9894 0.8285 0.8285 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38388.35475295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93970308
PAW double counting = 35081.33093151 -34411.91954205
entropy T*S EENTRO = -0.04512702
eigenvalues EBANDS = -2595.69320078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47974880 eV
energy without entropy = -444.43462178 energy(sigma->0) = -444.46470646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3044124E-02 (-0.2160822E-02)
number of electron 325.9999994 magnetization
augmentation part 9.1781288 magnetization
Broyden mixing:
rms(total) = 0.39885E-01 rms(broyden)= 0.39719E-01
rms(prec ) = 0.45163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
2.4532 2.4532 0.9678 0.9678 0.8730 0.8730 0.7950 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38386.54093660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86313985
PAW double counting = 34917.31265394 -34247.81007781
entropy T*S EENTRO = -0.04013609
eigenvalues EBANDS = -2597.52967564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48279293 eV
energy without entropy = -444.44265684 energy(sigma->0) = -444.46941423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1619808E-02 (-0.5874569E-03)
number of electron 325.9999995 magnetization
augmentation part 9.1918968 magnetization
Broyden mixing:
rms(total) = 0.12938E-01 rms(broyden)= 0.12643E-01
rms(prec ) = 0.16954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.5144 2.5144 0.9616 0.9616 0.8780 0.8780 0.9005 0.7697 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38386.89398672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92936366
PAW double counting = 34869.59497969 -34200.06856803
entropy T*S EENTRO = -0.04497357
eigenvalues EBANDS = -2597.26346717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48441273 eV
energy without entropy = -444.43943916 energy(sigma->0) = -444.46942154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1813593E-02 (-0.2091203E-03)
number of electron 325.9999994 magnetization
augmentation part 9.1899544 magnetization
Broyden mixing:
rms(total) = 0.14586E-01 rms(broyden)= 0.14524E-01
rms(prec ) = 0.17861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.6957 2.5149 1.3721 0.9368 0.9368 0.9529 0.9529 0.7537 0.6511 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38386.64426995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94194448
PAW double counting = 34847.44036975 -34177.90802978
entropy T*S EENTRO = -0.04203039
eigenvalues EBANDS = -2597.53644985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48622633 eV
energy without entropy = -444.44419594 energy(sigma->0) = -444.47221620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2033995E-02 (-0.5952412E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1881425 magnetization
Broyden mixing:
rms(total) = 0.16696E-01 rms(broyden)= 0.16682E-01
rms(prec ) = 0.19799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.9623 2.5125 1.8293 0.9945 0.9945 0.9349 0.9349 0.7982 0.7982 0.6753
0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38386.49071408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96261942
PAW double counting = 34828.54640730 -34159.01430388
entropy T*S EENTRO = -0.04158605
eigenvalues EBANDS = -2597.71292245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48826032 eV
energy without entropy = -444.44667428 energy(sigma->0) = -444.47439831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2376998E-02 (-0.7404644E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1922696 magnetization
Broyden mixing:
rms(total) = 0.46953E-02 rms(broyden)= 0.45488E-02
rms(prec ) = 0.63367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
3.1967 2.3976 2.3976 0.9861 0.9861 0.9661 0.9661 0.8491 0.8491 0.7321
0.7321 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38385.99650316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96982087
PAW double counting = 34813.92568054 -34144.39360420
entropy T*S EENTRO = -0.04335504
eigenvalues EBANDS = -2598.21491574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49063732 eV
energy without entropy = -444.44728228 energy(sigma->0) = -444.47618564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2233625E-02 (-0.5693668E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1941426 magnetization
Broyden mixing:
rms(total) = 0.39157E-02 rms(broyden)= 0.38604E-02
rms(prec ) = 0.49579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
3.6617 2.3950 2.3950 0.1729 1.0171 1.0171 1.0759 1.0759 1.0511 0.8476
0.8476 0.7305 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38385.63660931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97833996
PAW double counting = 34819.44861638 -34149.92153426
entropy T*S EENTRO = -0.04377458
eigenvalues EBANDS = -2598.58014854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49287095 eV
energy without entropy = -444.44909636 energy(sigma->0) = -444.47827942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1433987E-02 (-0.2903600E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1954315 magnetization
Broyden mixing:
rms(total) = 0.54859E-02 rms(broyden)= 0.54761E-02
rms(prec ) = 0.63685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
3.9003 2.5184 2.5184 1.6642 0.1729 1.0081 1.0081 1.0562 1.0562 0.8892
0.8892 0.7842 0.7842 0.7262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38385.25914053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97562474
PAW double counting = 34822.15446658 -34152.62548330
entropy T*S EENTRO = -0.04385241
eigenvalues EBANDS = -2598.95815942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49430493 eV
energy without entropy = -444.45045252 energy(sigma->0) = -444.47968746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7424569E-03 (-0.8669989E-05)
number of electron 325.9999994 magnetization
augmentation part 9.1952152 magnetization
Broyden mixing:
rms(total) = 0.44342E-02 rms(broyden)= 0.44338E-02
rms(prec ) = 0.50970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
5.4653 2.6740 2.2522 2.2522 0.1729 1.0814 1.0814 1.0004 1.0004 0.8998
0.8998 0.8456 0.8456 0.7280 0.7280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38384.94882861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97135803
PAW double counting = 34828.28671731 -34158.75818289
entropy T*S EENTRO = -0.04365512
eigenvalues EBANDS = -2599.26469552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49504739 eV
energy without entropy = -444.45139227 energy(sigma->0) = -444.48049568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3921174E-03 (-0.5031070E-05)
number of electron 325.9999994 magnetization
augmentation part 9.1945831 magnetization
Broyden mixing:
rms(total) = 0.24349E-02 rms(broyden)= 0.24253E-02
rms(prec ) = 0.27754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
6.0715 2.8342 2.4266 2.0159 1.2970 1.2970 0.1729 0.9929 0.9929 0.9713
0.9713 0.8502 0.8502 0.7774 0.7400 0.7400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38384.73099704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97000876
PAW double counting = 34829.22223926 -34159.69345425
entropy T*S EENTRO = -0.04342519
eigenvalues EBANDS = -2599.48205045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49543951 eV
energy without entropy = -444.45201432 energy(sigma->0) = -444.48096444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1588710E-03 (-0.3516433E-05)
number of electron 325.9999994 magnetization
augmentation part 9.1939944 magnetization
Broyden mixing:
rms(total) = 0.14952E-02 rms(broyden)= 0.14906E-02
rms(prec ) = 0.16987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
6.2635 2.8711 2.3941 2.0919 0.1729 1.1793 1.1793 1.0097 1.0097 1.0327
1.0327 0.8877 0.8877 0.8356 0.7449 0.7449 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38384.64397754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97075044
PAW double counting = 34831.24951229 -34161.72171048
entropy T*S EENTRO = -0.04341512
eigenvalues EBANDS = -2599.56899737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49559838 eV
energy without entropy = -444.45218326 energy(sigma->0) = -444.48112667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.6210008E-04 (-0.7383165E-06)
number of electron 325.9999994 magnetization
augmentation part 9.1936964 magnetization
Broyden mixing:
rms(total) = 0.74830E-03 rms(broyden)= 0.74245E-03
rms(prec ) = 0.86078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
6.8636 2.9894 2.4269 2.2335 1.4197 1.4197 0.1729 0.9952 0.9952 1.0836
1.0836 0.8784 0.8784 0.9587 0.9383 0.7466 0.7466 0.6888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38384.58790590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97025153
PAW double counting = 34831.44445427 -34161.91638577
entropy T*S EENTRO = -0.04334067
eigenvalues EBANDS = -2599.62497335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49566048 eV
energy without entropy = -444.45231981 energy(sigma->0) = -444.48121359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.7164971E-04 (-0.1221809E-05)
number of electron 325.9999994 magnetization
augmentation part 9.1933751 magnetization
Broyden mixing:
rms(total) = 0.62746E-03 rms(broyden)= 0.61844E-03
rms(prec ) = 0.69683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
7.0280 3.0011 2.3996 2.3996 1.5630 1.5630 0.1729 1.0159 1.0159 1.0127
1.0127 0.9973 0.9973 0.8629 0.8629 0.8619 0.7625 0.7625 0.7151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38384.50605165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96938889
PAW double counting = 34831.42804924 -34161.89992423
entropy T*S EENTRO = -0.04322866
eigenvalues EBANDS = -2599.70620514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49573213 eV
energy without entropy = -444.45250347 energy(sigma->0) = -444.48132258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4072725E-04 (-0.4218667E-06)
number of electron 325.9999994 magnetization
augmentation part 9.1934326 magnetization
Broyden mixing:
rms(total) = 0.46456E-03 rms(broyden)= 0.46449E-03
rms(prec ) = 0.50805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
7.4999 3.2490 2.5926 2.5926 1.7915 1.1921 1.1921 0.1729 0.9968 0.9968
1.1918 1.1918 1.0211 1.0211 0.8418 0.8418 0.7610 0.7610 0.7289 0.7289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38384.44128457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96844879
PAW double counting = 34830.13773015 -34160.60943463
entropy T*S EENTRO = -0.04328766
eigenvalues EBANDS = -2599.77018435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49577285 eV
energy without entropy = -444.45248519 energy(sigma->0) = -444.48134363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2571138E-04 (-0.4975561E-06)
number of electron 325.9999994 magnetization
augmentation part 9.1934125 magnetization
Broyden mixing:
rms(total) = 0.38793E-03 rms(broyden)= 0.38748E-03
rms(prec ) = 0.43962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
7.5059 3.3648 2.5665 2.5665 1.9270 1.2246 1.2246 0.1729 1.1292 1.1292
0.9927 0.9927 0.9880 0.9880 0.8540 0.8540 0.7507 0.7507 0.6978 0.7582
0.7582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38384.38609649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96804044
PAW double counting = 34829.56750096 -34160.03916609
entropy T*S EENTRO = -0.04329274
eigenvalues EBANDS = -2599.82502405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49579857 eV
energy without entropy = -444.45250582 energy(sigma->0) = -444.48136765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6313014E-05 (-0.2499923E-06)
number of electron 325.9999994 magnetization
augmentation part 9.1934125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23697.38036520
-Hartree energ DENC = -38384.37202409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96806687
PAW double counting = 34829.62294206 -34160.09467578
entropy T*S EENTRO = -0.04330401
eigenvalues EBANDS = -2599.83904934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49580488 eV
energy without entropy = -444.45250087 energy(sigma->0) = -444.48137021
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7212 2 -89.7523 3 -89.7177 4 -89.7337 5 -89.8994
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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 29787.86380-35418.21465 29327.66555 167.08279 -43.45492 31.17969
Hartree 34206.84901-29078.06295 33255.49336 82.05174 -13.77890 40.71377
E(xc) -1328.29591 -1329.69403 -1327.46035 0.33911 -0.10848 -0.18864
Local -68260.71987 60230.18149-66801.63922 -245.39038 50.35327 -82.79852
n-local 892.87763 909.47184 911.00248 0.02805 -1.28911 2.41554
augment -22.33719 -20.45810 -25.12363 -0.40806 0.54508 1.45933
Kinetic 4578.70933 4541.67486 4497.80482 -5.01744 8.82726 6.47005
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4965365 -20.5448818 -17.7003307 -1.3141730 1.0942113 -0.7487856
in kB -0.3782402 -15.6502115 -13.4833542 -1.0010808 0.8335233 -0.5703928
external PRESSURE = -9.8372687 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.247E+03 -.802E+03 0.268E+03 0.264E+03 0.815E+03 -.280E+03 -.161E+02 -.142E+02 0.116E+02 -.229E-02 0.678E-03 0.693E-02
-----------------------------------------------------------------------------------------------
-.103E+03 0.576E+02 0.411E+02 -.171E-12 0.455E-12 -.114E-12 0.103E+03 -.576E+02 -.410E+02 0.540E-03 0.337E-01 0.444E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50704 7.79377 0.67854 0.001719 0.000544 0.019989
6.51173 9.75842 4.81530 -0.000112 -0.003609 0.013981
0.75900 7.78757 2.08601 0.003503 -0.000919 -0.012930
0.76123 9.71191 3.44311 -0.008265 0.007277 -0.013727
6.58242 13.73475 4.74581 0.040303 0.009570 -0.044972
0.78930 13.61360 3.31307 -0.024424 0.041839 0.008816
6.49317 11.62372 0.71966 -0.014907 0.034838 0.007499
6.47922 5.82065 4.79155 0.000085 -0.001389 -0.010845
0.76037 11.61326 2.08205 0.007471 0.001117 -0.008579
0.73040 5.80153 3.40103 -0.001547 -0.003057 0.009529
2.63159 16.61512 5.65261 -0.477601 1.426918 -0.409370
6.51122 7.80354 6.12250 0.005500 -0.005964 0.012544
6.50872 9.73587 10.17536 -0.002950 0.010994 0.013680
0.76133 7.83084 7.52570 0.003267 0.000415 -0.012086
0.76894 9.81950 8.81003 -0.001356 -0.011156 -0.014095
6.53026 13.60996 10.29533 -0.066628 -0.035351 -0.023234
0.78613 13.71351 8.90970 -0.108330 -1.213468 0.620327
6.52245 11.75983 6.07727 -0.004056 -0.021345 0.008657
6.47918 5.80134 10.21433 0.004656 -0.001788 -0.006425
0.77219 11.80280 7.48718 -0.019652 -0.074257 -0.038889
0.73296 5.82994 8.83237 0.002142 -0.000163 0.003627
2.67573 7.79430 0.68007 0.003500 0.000923 0.018014
2.68154 9.74250 4.80722 -0.002762 0.008797 -0.012665
4.59201 7.79854 2.08564 0.000767 0.007820 -0.015530
4.59972 9.72538 3.44408 0.007734 0.013470 0.000730
2.68706 13.65402 4.70434 0.003066 0.169732 -0.040990
4.64519 13.71796 3.38951 0.070755 -0.158801 -0.110948
2.70645 11.61780 0.74066 0.018053 0.043989 0.010203
2.64537 5.81212 4.79030 0.003841 -0.000167 -0.017707
4.60984 11.67635 2.15513 -0.005469 -0.056972 -0.015722
4.56263 5.81133 3.40267 0.004615 -0.002718 0.014658
2.67249 7.79322 6.12076 0.001247 0.009515 0.021529
2.68895 9.73854 10.18119 -0.001618 0.006704 0.015235
4.59107 7.81267 7.51442 0.006624 0.000569 -0.016357
4.59822 9.78995 8.80061 -0.005155 0.005765 0.010224
2.70231 13.59987 10.32105 -0.012996 -0.015664 -0.037194
4.59890 13.69662 8.89237 0.013764 0.048800 0.113339
2.68950 11.72864 6.08305 0.012442 -0.002762 0.061217
2.64852 5.80196 10.21604 0.003017 -0.005635 -0.009148
4.60606 11.77031 7.48677 0.005120 0.017790 -0.010176
4.56333 5.82054 8.83017 0.002161 -0.001805 0.007367
4.58685 16.74152 8.05201 0.113402 -0.171360 0.182551
2.53861 14.96813 5.72242 0.961744 0.169069 -0.579637
0.86496 14.93465 2.26914 0.008302 -0.044310 0.068342
2.56297 4.50788 5.85818 0.001234 0.003790 -0.000780
0.64536 4.49124 2.34053 -0.001583 -0.002370 -0.001054
2.78170 14.92962 0.50603 0.042620 -0.039360 -0.052476
0.86077 15.20259 8.41002 -0.206034 3.138312 -1.936023
2.56301 4.49704 0.44502 -0.002032 -0.005714 0.001186
0.64876 4.54782 7.73892 -0.003354 -0.003684 -0.004272
6.63818 15.00364 5.80208 -0.093025 -0.003497 0.046743
4.72870 14.96207 2.25892 -0.082169 0.055488 0.229559
6.39294 4.51953 5.86293 -0.000260 -0.002123 -0.001983
4.48002 4.50293 2.33968 -0.000414 -0.000318 -0.000479
6.60562 14.94471 0.47599 0.056945 -0.039238 -0.081887
4.55289 15.11478 8.04454 -0.034255 -0.420330 0.066429
6.39493 4.49667 0.44353 -0.001594 -0.003767 0.001472
4.47822 4.53339 7.74272 -0.001132 -0.004451 -0.002488
0.09798 15.04647 1.62037 -0.006337 -0.021811 0.005540
7.15300 4.43666 6.51526 0.002887 0.003548 -0.000270
1.40382 4.40175 1.68874 0.003111 0.002501 -0.000449
2.01423 15.04255 1.15807 -0.014433 -0.013060 -0.012046
0.63956 15.91005 7.68511 0.499423 -1.655900 1.366404
7.15314 4.40628 1.09583 0.002676 0.000862 -0.001678
1.41084 4.45295 7.09026 0.002303 0.001432 0.000265
7.28690 15.73894 5.76913 -0.031226 -0.026369 -0.205797
3.94371 15.07131 1.62986 -0.022106 -0.033193 -0.008115
3.32159 4.42366 6.51160 0.005396 0.002934 -0.001296
5.23843 4.41199 1.68784 0.001924 0.002922 -0.000148
5.84766 15.04426 1.14223 -0.019273 -0.002508 -0.006688
3.32183 4.40839 1.09666 0.000880 0.003460 0.000324
5.23929 4.44541 7.09180 0.003516 -0.000470 -0.000805
3.40523 18.95114 7.00503 -0.304379 1.936050 0.450803
3.50173 17.40635 6.91247 -0.367092 -0.145972 0.769216
6.08406 17.19122 7.81863 0.379079 0.215802 -0.151632
2.30333 17.26536 4.21902 -0.754628 -0.747910 -0.446867
4.17521 17.23385 9.50289 -0.133031 0.118913 0.214539
1.09106 16.83508 6.23149 -0.702887 0.124614 0.477648
3.32876 19.97606 7.17843 0.172074 -1.736426 -0.328586
4.27051 17.56455 5.21678 1.056204 -0.905954 -0.165144
-----------------------------------------------------------------------------------
total drift: 0.058030 -0.004658 0.096148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4958048794 eV
energy without entropy= -444.4525008740 energy(sigma->0) = -444.48137021
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.923 0.166 1.792
6 0.708 0.930 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.609 0.909 0.464 1.983
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.714 0.916 0.150 1.780
17 0.706 0.935 0.210 1.851
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.918 0.159 1.783
27 0.709 0.916 0.150 1.775
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.727 0.929 0.058 1.714
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.713 0.916 0.151 1.781
37 0.706 0.902 0.162 1.770
38 0.725 0.924 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.632 0.973 0.505 2.110
43 1.244 2.949 0.006 4.198
44 1.247 2.936 0.009 4.192
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 1.231 2.972 0.007 4.209
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.948 0.009 4.199
52 1.246 2.938 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.237 2.973 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.125 0.005 0.000 0.130
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.136 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 0.119 0.005 0.000 0.125
74 1.027 2.040 0.009 3.076
75 1.474 3.757 0.006 5.236
76 1.475 3.751 0.006 5.232
77 1.475 3.750 0.006 5.231
78 1.470 3.761 0.004 5.235
79 1.472 3.719 0.005 5.196
80 1.496 3.633 0.004 5.132
--------------------------------------------------
tot 61.79 110.36 5.04 177.20
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 770.377
User time (sec): 768.713
System time (sec): 1.664
Elapsed time (sec): 770.412
Maximum memory used (kb): 1598760.
Average memory used (kb): N/A
Minor page faults: 171574
Major page faults: 0
Voluntary context switches: 8077