iterations/neb0_image07_iter23_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 13:16:38
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 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.317- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.859 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.662 0.520- 76 1.60 43 1.67 78 1.71 74 1.72 80 2.03
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.850 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.36
17 0.101 0.543 0.824- 48 1.61 16 2.36 36 2.37 20 2.43
18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.38 15 2.38 17 2.43
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.434- 43 1.65 6 2.37 27 2.37 38 2.41
27 0.607 0.540 0.310- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.460 0.198- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.37
37 0.600 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.351 0.464 0.562- 23 2.37 20 2.38 40 2.38 26 2.41
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.660 0.745- 77 1.60 75 1.61 56 1.64 74 1.72
43 0.358 0.596 0.516- 26 1.65 11 1.67
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.603 0.776- 63 0.96 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.593 0.534- 66 0.98 5 1.65
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.077 0.625 0.711- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.621 0.527- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.764 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.440 0.750 0.651- 79 0.98
74 0.449 0.686 0.646- 42 1.72 11 1.72
75 0.798 0.679 0.720- 42 1.61
76 0.290 0.677 0.380- 11 1.60
77 0.545 0.681 0.879- 42 1.60
78 0.129 0.667 0.577- 11 1.71
79 0.435 0.789 0.661- 73 0.98
80 0.577 0.693 0.487- 11 2.03
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849093960 0.307658000 0.062765270
0.849682770 0.385235480 0.444590920
0.099013550 0.307399720 0.192583250
0.098988760 0.383478920 0.317471340
0.858708460 0.542246230 0.437794720
0.102947810 0.537638640 0.306158740
0.847388360 0.458989940 0.066285270
0.845447020 0.229741320 0.442157650
0.099330350 0.458590960 0.192195050
0.095234070 0.228991620 0.313811810
0.336895020 0.661779750 0.519833650
0.849609240 0.307993050 0.564895320
0.849350540 0.384396840 0.939284120
0.099285930 0.309025010 0.694325210
0.100102500 0.387380620 0.812749510
0.850156220 0.537168320 0.949625620
0.100905370 0.542639350 0.823596210
0.850867440 0.464222080 0.560825060
0.845492080 0.228988190 0.942601470
0.100163330 0.465328000 0.690630330
0.095599120 0.230090190 0.814896980
0.349110720 0.307653740 0.062874410
0.349680800 0.384828770 0.443571900
0.599167840 0.307851620 0.192542330
0.600287170 0.383889320 0.317907990
0.352756180 0.541171680 0.434123030
0.607126360 0.540031910 0.310382680
0.352961680 0.458917860 0.068076290
0.345243870 0.229453950 0.441973490
0.601608220 0.460262550 0.197595890
0.595412150 0.229358800 0.313964410
0.348771800 0.307732710 0.564773400
0.350562440 0.384486460 0.939857080
0.599148290 0.308400050 0.693428740
0.599887550 0.386494380 0.812084650
0.351670600 0.536988980 0.951500400
0.599835250 0.539966880 0.823671790
0.351024010 0.463554140 0.561989560
0.345582790 0.228984000 0.942721870
0.601178870 0.464773370 0.691441380
0.595467850 0.229723890 0.814754550
0.601693300 0.660033130 0.745170020
0.358031560 0.596019090 0.516210080
0.112312790 0.589551570 0.210093120
0.334454300 0.178010150 0.540606570
0.084135240 0.177259130 0.215978840
0.363408540 0.589124210 0.046357370
0.120527530 0.602734570 0.775945120
0.334332370 0.177433930 0.041057530
0.084509640 0.179413450 0.714123500
0.862564850 0.592537870 0.534090420
0.614175760 0.591124380 0.211850640
0.834224230 0.178383810 0.541002270
0.584556480 0.177695140 0.215917800
0.862091640 0.589780580 0.043584130
0.594787290 0.595200270 0.743374630
0.834422010 0.177441050 0.040931520
0.584325660 0.178869540 0.714491610
0.012937620 0.593819220 0.150042950
0.933412900 0.175162800 0.601229920
0.183156500 0.173769000 0.155843630
0.263188170 0.593758150 0.106023610
0.077170200 0.624788640 0.710712480
0.933408180 0.173920760 0.101105690
0.184032360 0.175736090 0.654309640
0.948188210 0.621132720 0.527430860
0.514638320 0.594558320 0.151118330
0.433493090 0.174678280 0.600879880
0.683516530 0.174138400 0.155741150
0.763514370 0.593936400 0.104560620
0.433374770 0.174008710 0.101199630
0.683672490 0.175451150 0.654438510
0.439843920 0.750147700 0.650809800
0.449458910 0.685620680 0.645575390
0.797956740 0.679308330 0.719674020
0.289994880 0.677054250 0.380150930
0.545249060 0.680769830 0.879057130
0.128975410 0.666886310 0.576863890
0.434899360 0.788546450 0.661450470
0.576661240 0.693122950 0.486934310
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)
0.84909396 0.30765800 0.06276527
0.84968277 0.38523548 0.44459092
0.09901355 0.30739972 0.19258325
0.09898876 0.38347892 0.31747134
0.85870846 0.54224623 0.43779472
0.10294781 0.53763864 0.30615874
0.84738836 0.45898994 0.06628527
0.84544702 0.22974132 0.44215765
0.09933035 0.45859096 0.19219505
0.09523407 0.22899162 0.31381181
0.33689502 0.66177975 0.51983365
0.84960924 0.30799305 0.56489532
0.84935054 0.38439684 0.93928412
0.09928593 0.30902501 0.69432521
0.10010250 0.38738062 0.81274951
0.85015622 0.53716832 0.94962562
0.10090537 0.54263935 0.82359621
0.85086744 0.46422208 0.56082506
0.84549208 0.22898819 0.94260147
0.10016333 0.46532800 0.69063033
0.09559912 0.23009019 0.81489698
0.34911072 0.30765374 0.06287441
0.34968080 0.38482877 0.44357190
0.59916784 0.30785162 0.19254233
0.60028717 0.38388932 0.31790799
0.35275618 0.54117168 0.43412303
0.60712636 0.54003191 0.31038268
0.35296168 0.45891786 0.06807629
0.34524387 0.22945395 0.44197349
0.60160822 0.46026255 0.19759589
0.59541215 0.22935880 0.31396441
0.34877180 0.30773271 0.56477340
0.35056244 0.38448646 0.93985708
0.59914829 0.30840005 0.69342874
0.59988755 0.38649438 0.81208465
0.35167060 0.53698898 0.95150040
0.59983525 0.53996688 0.82367179
0.35102401 0.46355414 0.56198956
0.34558279 0.22898400 0.94272187
0.60117887 0.46477337 0.69144138
0.59546785 0.22972389 0.81475455
0.60169330 0.66003313 0.74517002
0.35803156 0.59601909 0.51621008
0.11231279 0.58955157 0.21009312
0.33445430 0.17801015 0.54060657
0.08413524 0.17725913 0.21597884
0.36340854 0.58912421 0.04635737
0.12052753 0.60273457 0.77594512
0.33433237 0.17743393 0.04105753
0.08450964 0.17941345 0.71412350
0.86256485 0.59253787 0.53409042
0.61417576 0.59112438 0.21185064
0.83422423 0.17838381 0.54100227
0.58455648 0.17769514 0.21591780
0.86209164 0.58978058 0.04358413
0.59478729 0.59520027 0.74337463
0.83442201 0.17744105 0.04093152
0.58432566 0.17886954 0.71449161
0.01293762 0.59381922 0.15004295
0.93341290 0.17516280 0.60122992
0.18315650 0.17376900 0.15584363
0.26318817 0.59375815 0.10602361
0.07717020 0.62478864 0.71071248
0.93340818 0.17392076 0.10110569
0.18403236 0.17573609 0.65430964
0.94818821 0.62113272 0.52743086
0.51463832 0.59455832 0.15111833
0.43349309 0.17467828 0.60087988
0.68351653 0.17413840 0.15574115
0.76351437 0.59393640 0.10456062
0.43337477 0.17400871 0.10119963
0.68367249 0.17545115 0.65443851
0.43984392 0.75014770 0.65080980
0.44945891 0.68562068 0.64557539
0.79795674 0.67930833 0.71967402
0.28999488 0.67705425 0.38015093
0.54524906 0.68076983 0.87905713
0.12897541 0.66688631 0.57686389
0.43489936 0.78854645 0.66145047
0.57666124 0.69312295 0.48693431
position of ions in cartesian coordinates (Angst):
6.50669192 7.79180804 0.68020355
6.51120403 9.75655081 4.81814739
0.75875074 7.78526679 2.08707475
0.75856077 9.71206382 3.44051945
6.58036880 13.73303647 4.74449521
0.78889936 13.61634372 3.31792187
6.49362174 11.62447102 0.71835071
6.47874506 5.81847462 4.79177741
0.76117841 11.61436637 2.08286773
0.72978820 5.79948757 3.40086018
2.58166023 16.76036630 5.63357242
6.51064057 7.80029358 6.12191746
6.50865812 9.73531125 10.17926622
0.76083801 7.82642921 7.52458283
0.76709547 9.81087906 8.80797775
6.51483213 13.60443231 10.29133975
0.77324794 13.74299271 8.92552626
6.52028228 11.75698124 6.07780699
6.47909036 5.79940070 10.21521721
0.76756161 11.78498999 7.48454045
0.73258562 5.82731017 8.83125045
2.67527036 7.79170015 0.68138633
2.67963894 9.74625039 4.80710401
4.59148307 7.79671170 2.08663129
4.60006061 9.72245770 3.44525154
2.70320588 13.70582220 4.70470415
4.65247001 13.67695616 3.36369780
2.70478065 11.62264551 0.73776045
2.64563830 5.81119663 4.78978162
4.61018395 11.65670139 2.14139803
4.56270285 5.80878684 3.40251394
2.67267318 7.79370016 6.12059618
2.68639503 9.73758098 10.18547554
4.59133326 7.81060135 7.51486755
4.59699828 9.78843397 8.80077249
2.69488697 13.59989031 10.31165722
4.59659750 13.67530920 8.92634534
2.68993209 11.74006486 6.09042698
2.64823548 5.79929458 10.21652201
4.60689380 11.77094332 7.49333001
4.56312968 5.81803318 8.82970689
4.61083593 16.71613106 8.07560125
2.74363165 15.09489868 5.59430285
0.86066414 14.93110097 2.27683377
2.56295675 4.50832066 5.85869396
0.64473676 4.48930018 2.34061884
2.78483598 14.92027757 0.50238687
0.92361452 15.26497627 8.40911901
2.56202238 4.49372720 0.44495113
0.64760582 4.54386092 7.73914204
6.60992070 15.00673260 5.78807675
4.70649027 14.97093427 2.29588047
6.39274370 4.51778405 5.86298226
4.47951476 4.50034265 2.33995734
6.60629445 14.93690093 0.47233255
4.55791448 15.07416108 8.05614414
6.39425930 4.49390752 0.44358552
4.47774597 4.53008574 7.74313135
0.09914228 15.03918433 1.62605446
7.15283639 4.43620811 6.51568496
1.40354658 4.40090845 1.68891794
2.01683727 15.03763766 1.14900543
0.59136296 15.82352205 7.70217593
7.15280022 4.40475195 1.09570865
1.41025838 4.45072736 7.09092369
7.26606107 15.73093149 5.71590536
3.94372491 15.05790292 1.63770863
3.32190090 4.42393705 6.51189149
5.23785552 4.41026395 1.68780734
5.85088697 15.04215205 1.13315062
3.32099420 4.40697939 1.09672670
5.23905066 4.44351092 7.09232029
3.37056794 18.99839068 7.05299501
3.44424857 17.36416647 6.99626835
6.11482229 17.20429863 7.79929447
2.22225976 17.14721135 4.11979447
4.17829807 17.24131287 9.52657067
0.98835146 16.88969606 6.25162396
3.33267729 19.97088510 7.16831072
4.41901275 17.55417046 5.27703372
--------------------------------------------------------------------------------------------------------
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 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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 2348
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098846E+04 (-0.1160143E+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 = 23564.68810815
-Hartree energ DENC = -37745.40241822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86536812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01684836
eigenvalues EBANDS = -530.40949462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.84576467 eV
energy without entropy = 2098.82891631 energy(sigma->0) = 2098.84014855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237467E+04 (-0.2149047E+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 = 23564.68810815
-Hartree energ DENC = -37745.40241822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86536812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00080575
eigenvalues EBANDS = -2767.86061903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.62140235 eV
energy without entropy = -138.62220810 energy(sigma->0) = -138.62167093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3258198E+03 (-0.3212137E+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 = 23564.68810815
-Hartree energ DENC = -37745.40241822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86536812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03199768
eigenvalues EBANDS = -3093.64758151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.44116826 eV
energy without entropy = -464.40917058 energy(sigma->0) = -464.43050236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1299738E+02 (-0.1294967E+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 = 23564.68810815
-Hartree energ DENC = -37745.40241822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86536812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03171961
eigenvalues EBANDS = -3106.64523968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.43854836 eV
energy without entropy = -477.40682875 energy(sigma->0) = -477.42797516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4787486E+00 (-0.4784654E+00)
number of electron 325.9999830 magnetization
augmentation part 12.2355779 magnetization
Broyden mixing:
rms(total) = 0.42756E+01 rms(broyden)= 0.42722E+01
rms(prec ) = 0.44694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -37745.40241822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.86536812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03175371
eigenvalues EBANDS = -3107.12395420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.91729698 eV
energy without entropy = -477.88554327 energy(sigma->0) = -477.90671241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2984903E+02 (-0.1476704E+02)
number of electron 325.9999857 magnetization
augmentation part 9.3437596 magnetization
Broyden mixing:
rms(total) = 0.27049E+01 rms(broyden)= 0.27024E+01
rms(prec ) = 0.27575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38152.63796134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32589566
PAW double counting = 19854.62115949 -19185.71279348
entropy T*S EENTRO = 0.04101189
eigenvalues EBANDS = -2690.27556495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.06827036 eV
energy without entropy = -448.10928225 energy(sigma->0) = -448.08194099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2458083E+01 (-0.2427150E+01)
number of electron 325.9999849 magnetization
augmentation part 9.0206393 magnetization
Broyden mixing:
rms(total) = 0.12340E+01 rms(broyden)= 0.12330E+01
rms(prec ) = 0.12705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
0.9399 1.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38194.01852241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.97590209
PAW double counting = 26705.87103548 -26036.70800411
entropy T*S EENTRO = -0.07658118
eigenvalues EBANDS = -2650.22400006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61018785 eV
energy without entropy = -445.53360666 energy(sigma->0) = -445.58466078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.6188694E+00 (-0.1266719E+01)
number of electron 325.9999858 magnetization
augmentation part 8.9836202 magnetization
Broyden mixing:
rms(total) = 0.84190E+00 rms(broyden)= 0.83972E+00
rms(prec ) = 0.89867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
1.3010 1.3010 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38202.29040849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.44186186
PAW double counting = 30705.50768446 -30036.03036344
entropy T*S EENTRO = 0.00358661
eigenvalues EBANDS = -2645.43140060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22905725 eV
energy without entropy = -446.23264386 energy(sigma->0) = -446.23025278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1015083E+01 (-0.5124408E+00)
number of electron 325.9999845 magnetization
augmentation part 9.4424585 magnetization
Broyden mixing:
rms(total) = 0.60958E+00 rms(broyden)= 0.60421E+00
rms(prec ) = 0.69059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
2.2998 0.9539 0.9539 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38218.75554843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.78991117
PAW double counting = 32544.84532675 -31875.12793528
entropy T*S EENTRO = -0.04865848
eigenvalues EBANDS = -2629.48705268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21397460 eV
energy without entropy = -445.16531612 energy(sigma->0) = -445.19775511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.3824506E+00 (-0.8720591E+00)
number of electron 325.9999857 magnetization
augmentation part 9.0826004 magnetization
Broyden mixing:
rms(total) = 0.48751E+00 rms(broyden)= 0.48171E+00
rms(prec ) = 0.54755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
2.3849 1.0721 1.0721 0.8771 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38252.95808136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95343023
PAW double counting = 34729.38050755 -34059.94337604
entropy T*S EENTRO = 0.00410879
eigenvalues EBANDS = -2598.60299671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59642518 eV
energy without entropy = -445.60053397 energy(sigma->0) = -445.59779478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5276430E+00 (-0.4981283E-01)
number of electron 325.9999855 magnetization
augmentation part 9.0944633 magnetization
Broyden mixing:
rms(total) = 0.22109E+00 rms(broyden)= 0.22102E+00
rms(prec ) = 0.25159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
2.4020 1.2757 0.9518 0.8475 0.8475 0.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38260.74232693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40864727
PAW double counting = 34818.56997010 -34149.09559388
entropy T*S EENTRO = -0.02040889
eigenvalues EBANDS = -2590.75905215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06878213 eV
energy without entropy = -445.04837324 energy(sigma->0) = -445.06197917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1987068E-01 (-0.2390809E-01)
number of electron 325.9999851 magnetization
augmentation part 9.2150621 magnetization
Broyden mixing:
rms(total) = 0.14373E+00 rms(broyden)= 0.14082E+00
rms(prec ) = 0.15516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
2.3977 1.4134 0.8342 0.8342 0.8268 0.3988 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38259.56799436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31630275
PAW double counting = 34684.26181922 -34014.64922144
entropy T*S EENTRO = -0.06600191
eigenvalues EBANDS = -2591.91379807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04891145 eV
energy without entropy = -444.98290954 energy(sigma->0) = -445.02691081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3495500E-02 (-0.4638701E-02)
number of electron 325.9999853 magnetization
augmentation part 9.1821575 magnetization
Broyden mixing:
rms(total) = 0.62423E-01 rms(broyden)= 0.61964E-01
rms(prec ) = 0.66409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.4034 1.7326 0.8555 0.8537 0.8537 0.3746 0.6012 0.6012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38259.50229653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34148074
PAW double counting = 34647.39046761 -33977.78142915
entropy T*S EENTRO = -0.04344512
eigenvalues EBANDS = -2592.02716686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05240695 eV
energy without entropy = -445.00896183 energy(sigma->0) = -445.03792524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4033056E-01 (-0.1884647E-01)
number of electron 325.9999849 magnetization
augmentation part 9.2848813 magnetization
Broyden mixing:
rms(total) = 0.28351E+00 rms(broyden)= 0.28223E+00
rms(prec ) = 0.31998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
2.4953 2.1219 0.9942 0.9942 0.9962 0.9962 0.6907 0.3630 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38260.60108217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36152927
PAW double counting = 34588.08906338 -33918.45194967
entropy T*S EENTRO = -0.07388687
eigenvalues EBANDS = -2590.98639380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09273751 eV
energy without entropy = -445.01885064 energy(sigma->0) = -445.06810855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.4519571E-01 (-0.2041711E-01)
number of electron 325.9999853 magnetization
augmentation part 9.1836430 magnetization
Broyden mixing:
rms(total) = 0.36700E-01 rms(broyden)= 0.29650E-01
rms(prec ) = 0.33006E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
2.8791 2.4619 0.8017 0.8017 0.9218 0.9218 0.9231 0.9231 0.3477 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38262.07436094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52809159
PAW double counting = 34588.47686317 -33918.86138913
entropy T*S EENTRO = -0.04541988
eigenvalues EBANDS = -2589.64130898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04754180 eV
energy without entropy = -445.00212192 energy(sigma->0) = -445.03240184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1415711E-01 (-0.1778871E-02)
number of electron 325.9999853 magnetization
augmentation part 9.1662993 magnetization
Broyden mixing:
rms(total) = 0.65737E-01 rms(broyden)= 0.65242E-01
rms(prec ) = 0.72418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
3.0302 2.4960 0.9530 0.9530 0.9092 0.9092 0.7153 0.7153 0.4623 0.3505
0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38262.99427989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57679804
PAW double counting = 34532.63283710 -33863.01811123
entropy T*S EENTRO = -0.03781079
eigenvalues EBANDS = -2588.79111450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06169891 eV
energy without entropy = -445.02388812 energy(sigma->0) = -445.04909532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1819504E-02 (-0.2745146E-03)
number of electron 325.9999853 magnetization
augmentation part 9.1866988 magnetization
Broyden mixing:
rms(total) = 0.25808E-01 rms(broyden)= 0.25670E-01
rms(prec ) = 0.27388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0534
2.9517 2.5149 0.7699 0.7699 0.9397 0.9397 0.9337 0.9337 0.5943 0.5943
0.3496 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38262.61691671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54475928
PAW double counting = 34490.66395992 -33821.03188404
entropy T*S EENTRO = -0.04715649
eigenvalues EBANDS = -2589.14262371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05987941 eV
energy without entropy = -445.01272291 energy(sigma->0) = -445.04416058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5709517E-03 (-0.3377217E-03)
number of electron 325.9999852 magnetization
augmentation part 9.2000566 magnetization
Broyden mixing:
rms(total) = 0.17295E-01 rms(broyden)= 0.17053E-01
rms(prec ) = 0.20336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
2.6242 2.6242 0.9858 0.9858 1.0802 1.0802 0.9464 0.9464 0.8809 0.6392
0.6392 0.3495 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38262.44922245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52890247
PAW double counting = 34473.15432006 -33803.51535268
entropy T*S EENTRO = -0.05202572
eigenvalues EBANDS = -2589.29705439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06045036 eV
energy without entropy = -445.00842464 energy(sigma->0) = -445.04310845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1375372E-02 (-0.8505785E-04)
number of electron 325.9999852 magnetization
augmentation part 9.2020142 magnetization
Broyden mixing:
rms(total) = 0.19955E-01 rms(broyden)= 0.19935E-01
rms(prec ) = 0.23442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.5729 2.5729 2.0993 0.8939 0.8939 0.9836 0.9836 1.0601 1.0601 0.7502
0.6547 0.6547 0.3496 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38262.35761788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52292679
PAW double counting = 34471.31802799 -33801.68105717
entropy T*S EENTRO = -0.05270964
eigenvalues EBANDS = -2589.38137817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06182573 eV
energy without entropy = -445.00911609 energy(sigma->0) = -445.04425585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2180637E-02 (-0.4813116E-04)
number of electron 325.9999852 magnetization
augmentation part 9.1963090 magnetization
Broyden mixing:
rms(total) = 0.64620E-02 rms(broyden)= 0.63089E-02
rms(prec ) = 0.75189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
2.6290 2.4217 2.4217 0.9115 0.9115 1.0152 1.0152 1.2325 1.0511 1.0511
0.8099 0.6414 0.6414 0.3496 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38262.34324575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53191751
PAW double counting = 34459.97743902 -33790.34227704
entropy T*S EENTRO = -0.04959365
eigenvalues EBANDS = -2589.40822881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06400637 eV
energy without entropy = -445.01441272 energy(sigma->0) = -445.04747515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1387899E-02 (-0.2543999E-04)
number of electron 325.9999852 magnetization
augmentation part 9.1962468 magnetization
Broyden mixing:
rms(total) = 0.58456E-02 rms(broyden)= 0.58392E-02
rms(prec ) = 0.68012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
3.0233 2.3356 2.3356 1.4310 0.9091 0.9091 1.0293 1.0293 1.1590 0.9352
0.9352 0.7439 0.6504 0.6504 0.3496 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38262.20283837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53131151
PAW double counting = 34461.89513552 -33792.25822675
entropy T*S EENTRO = -0.04960719
eigenvalues EBANDS = -2589.55115134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06539427 eV
energy without entropy = -445.01578708 energy(sigma->0) = -445.04885854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1232792E-02 (-0.2454089E-04)
number of electron 325.9999853 magnetization
augmentation part 9.1955918 magnetization
Broyden mixing:
rms(total) = 0.30496E-02 rms(broyden)= 0.30241E-02
rms(prec ) = 0.34063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
3.6204 2.5023 2.5023 1.3439 1.3439 0.8952 0.8952 1.0577 1.0577 1.0621
1.0621 0.7491 0.7491 0.6463 0.6463 0.3496 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38262.07430809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53226123
PAW double counting = 34457.59695614 -33787.95733752
entropy T*S EENTRO = -0.04889965
eigenvalues EBANDS = -2589.68528152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06662706 eV
energy without entropy = -445.01772741 energy(sigma->0) = -445.05032718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4649834E-03 (-0.7385088E-05)
number of electron 325.9999853 magnetization
augmentation part 9.1959345 magnetization
Broyden mixing:
rms(total) = 0.25775E-02 rms(broyden)= 0.25763E-02
rms(prec ) = 0.28333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
4.8450 2.3720 2.3720 1.7581 1.7581 0.9006 0.9006 1.0855 1.0855 0.9595
0.9595 0.3496 0.3496 0.6507 0.6507 0.7983 0.7983 0.7289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38262.01639412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53338385
PAW double counting = 34457.54154789 -33787.90232961
entropy T*S EENTRO = -0.04889540
eigenvalues EBANDS = -2589.74438701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06709204 eV
energy without entropy = -445.01819664 energy(sigma->0) = -445.05079358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3251951E-03 (-0.6872520E-05)
number of electron 325.9999853 magnetization
augmentation part 9.1954543 magnetization
Broyden mixing:
rms(total) = 0.19768E-02 rms(broyden)= 0.19760E-02
rms(prec ) = 0.22618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
6.1842 2.8210 2.4994 1.5206 1.5206 0.9057 0.9057 1.0374 1.0374 0.9906
0.9906 0.3496 0.3496 0.9137 0.9137 0.8622 0.6476 0.6476 0.7114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38261.96574759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53690261
PAW double counting = 34463.05429535 -33793.41602701
entropy T*S EENTRO = -0.04898966
eigenvalues EBANDS = -2589.79783329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06741724 eV
energy without entropy = -445.01842757 energy(sigma->0) = -445.05108735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1185362E-03 (-0.2128702E-05)
number of electron 325.9999853 magnetization
augmentation part 9.1948156 magnetization
Broyden mixing:
rms(total) = 0.75704E-03 rms(broyden)= 0.74071E-03
rms(prec ) = 0.79263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
6.2867 2.7070 2.4598 1.6670 1.6670 1.1433 1.1433 0.9050 0.9050 1.0203
1.0203 0.9517 0.9517 0.3496 0.3496 0.7818 0.7818 0.6451 0.6451 0.5676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38261.90901074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53694881
PAW double counting = 34466.36355636 -33796.72592994
entropy T*S EENTRO = -0.04866987
eigenvalues EBANDS = -2589.85441275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06753577 eV
energy without entropy = -445.01886590 energy(sigma->0) = -445.05131248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.3487441E-04 (-0.1268642E-05)
number of electron 325.9999853 magnetization
augmentation part 9.1947805 magnetization
Broyden mixing:
rms(total) = 0.81446E-03 rms(broyden)= 0.81404E-03
rms(prec ) = 0.90220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
6.7287 2.6490 2.5011 2.1901 2.1901 0.9035 0.9035 1.0818 1.0818 1.1541
0.9458 0.9458 0.8346 0.8346 0.3496 0.3496 0.8364 0.8364 0.6465 0.6465
0.6823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38261.88787102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53745548
PAW double counting = 34466.59041131 -33796.95326875
entropy T*S EENTRO = -0.04876752
eigenvalues EBANDS = -2589.87551251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06757065 eV
energy without entropy = -445.01880313 energy(sigma->0) = -445.05131481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.6438530E-04 (-0.5479427E-06)
number of electron 325.9999853 magnetization
augmentation part 9.1940282 magnetization
Broyden mixing:
rms(total) = 0.15116E-02 rms(broyden)= 0.15008E-02
rms(prec ) = 0.17056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
7.4033 3.0821 2.4243 2.2239 1.6571 1.6571 0.9059 0.9059 1.0068 1.0068
1.0443 1.0443 0.9367 0.9367 0.3496 0.3496 0.9091 0.7603 0.7603 0.6476
0.6476 0.6747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38261.82568601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53817512
PAW double counting = 34469.03275594 -33799.39631394
entropy T*S EENTRO = -0.04839397
eigenvalues EBANDS = -2589.93815454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06763503 eV
energy without entropy = -445.01924107 energy(sigma->0) = -445.05150371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1831891E-04 (-0.4485539E-06)
number of electron 325.9999853 magnetization
augmentation part 9.1941797 magnetization
Broyden mixing:
rms(total) = 0.59914E-03 rms(broyden)= 0.59577E-03
rms(prec ) = 0.65352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
7.5066 3.0457 2.4882 2.3274 1.7688 1.7688 0.9047 0.9047 1.0549 1.0549
1.0396 1.0396 0.9457 0.9457 0.3496 0.3496 0.7633 0.7633 0.7590 0.7590
0.6476 0.6476 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38261.78711050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53769164
PAW double counting = 34469.32676391 -33799.69042056
entropy T*S EENTRO = -0.04858982
eigenvalues EBANDS = -2589.97597038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06765335 eV
energy without entropy = -445.01906354 energy(sigma->0) = -445.05145675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8310606E-05 (-0.2136260E-06)
number of electron 325.9999853 magnetization
augmentation part 9.1941797 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23564.68810815
-Hartree energ DENC = -38261.76080972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53692382
PAW double counting = 34468.63204823 -33798.99546725
entropy T*S EENTRO = -0.04869386
eigenvalues EBANDS = -2590.00164525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06766166 eV
energy without entropy = -445.01896781 energy(sigma->0) = -445.05143038
--------------------------------------------------------------------------------------------------------
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 -89.7400 2 -89.7646 3 -89.7397 4 -89.7464 5 -89.8966
6 -89.8846 7 -89.6083 8 -90.0917 9 -89.6255 10 -90.0841
11 -90.7804 12 -89.7172 13 -89.7500 14 -89.7366 15 -89.8184
16 -89.8676 17 -89.9148 18 -89.7207 19 -90.0769 20 -89.7517
21 -90.0897 22 -89.7403 23 -89.7899 24 -89.7419 25 -89.7350
26 -89.9555 27 -89.8856 28 -89.5955 29 -90.0957 30 -89.6179
31 -90.0871 32 -89.7248 33 -89.7575 34 -89.7239 35 -89.7918
36 -89.8471 37 -90.0324 38 -89.7583 39 -90.0772 40 -89.7717
41 -90.0876 42 -90.6534 43 -76.3280 44 -76.6779 45 -76.8777
46 -76.8774 47 -76.6060 48 -76.4192 49 -76.8773 50 -76.8808
51 -76.4425 52 -76.6448 53 -76.8709 54 -76.8769 55 -76.6789
56 -76.6388 57 -76.8781 58 -76.8714 59 -39.9111 60 -40.1840
61 -40.2135 62 -39.7996 63 -40.3951 64 -40.2104 65 -40.1881
66 -40.2462 67 -39.8116 68 -40.1943 69 -40.2104 70 -39.8828
71 -40.2128 72 -40.1809 73 -37.9034 74 -69.0918 75 -80.8001
76 -80.4041 77 -80.6255 78 -80.5724 79 -78.0166 80 -79.5609
E-fermi : -0.7691 XC(G=0): -5.5311 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1085 2.00000
2 -24.8521 2.00000
3 -24.6109 2.00000
4 -24.2738 2.00000
5 -22.8256 2.00000
6 -22.2853 2.00000
7 -21.6157 2.00000
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21 -20.3378 2.00000
22 -20.2748 2.00000
23 -15.6404 2.00000
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25 -11.5826 2.00000
26 -11.2647 2.00000
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31 -10.5303 2.00000
32 -10.4024 2.00000
33 -10.3156 2.00000
34 -10.2454 2.00000
35 -10.1964 2.00000
36 -10.1439 2.00000
37 -10.0884 2.00000
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120 -4.0029 2.00000
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133 -3.3762 2.00000
134 -3.3433 2.00000
135 -3.3048 2.00000
136 -3.0883 2.00000
137 -3.0528 2.00000
138 -2.5429 2.00000
139 -2.5275 2.00000
140 -2.4857 2.00000
141 -2.3554 2.00000
142 -2.2896 2.00000
143 -2.2408 2.00000
144 -2.2258 2.00000
145 -2.2211 2.00000
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148 -2.1522 2.00000
149 -2.1392 2.00000
150 -2.1263 2.00000
151 -2.1069 2.00000
152 -2.0690 2.00000
153 -1.9716 2.00000
154 -1.9211 2.00000
155 -1.8638 2.00000
156 -1.8488 2.00000
157 -1.7140 2.00000
158 -1.6534 2.00000
159 -1.5247 2.00000
160 -1.3438 2.00037
161 -1.0358 2.06778
162 -0.8531 1.64600
163 -0.7299 0.67526
164 -0.5341 -0.07010
165 0.4094 -0.00000
166 0.7373 -0.00000
167 0.7430 -0.00000
168 0.7973 -0.00000
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170 0.8083 -0.00000
171 0.9874 -0.00000
172 1.0093 -0.00000
173 1.0642 -0.00000
174 1.0891 -0.00000
175 1.1440 -0.00000
176 1.2956 -0.00000
177 1.3195 -0.00000
178 1.4699 -0.00000
179 1.6628 -0.00000
180 1.6956 -0.00000
181 1.8075 -0.00000
182 1.8186 -0.00000
183 2.1683 -0.00000
184 2.1784 -0.00000
185 2.2393 -0.00000
186 2.3250 -0.00000
187 2.3526 -0.00000
188 2.3785 -0.00000
189 2.4894 -0.00000
190 2.5276 -0.00000
191 2.5653 -0.00000
192 2.5808 -0.00000
193 2.6223 -0.00000
194 2.6589 -0.00000
195 2.6942 -0.00000
196 2.9014 -0.00000
197 2.9113 -0.00000
198 2.9673 -0.00000
199 3.0905 -0.00000
200 3.1992 -0.00000
201 3.2615 -0.00000
202 3.2830 -0.00000
203 3.3029 -0.00000
204 3.3238 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1066 2.00000
2 -24.8528 2.00000
3 -24.6108 2.00000
4 -24.2730 2.00000
5 -22.8250 2.00000
6 -22.2844 2.00000
7 -21.4595 2.00000
8 -21.4564 2.00000
9 -21.4259 2.00000
10 -21.4233 2.00000
11 -21.3271 2.00000
12 -21.2807 2.00000
13 -20.7743 2.00000
14 -20.7671 2.00000
15 -20.7642 2.00000
16 -20.7281 2.00000
17 -20.7244 2.00000
18 -20.7152 2.00000
19 -20.6540 2.00000
20 -20.5094 2.00000
21 -20.4664 2.00000
22 -20.2821 2.00000
23 -15.6392 2.00000
24 -11.7326 2.00000
25 -11.7229 2.00000
26 -11.1097 2.00000
27 -11.1010 2.00000
28 -10.8860 2.00000
29 -10.8512 2.00000
30 -10.7269 2.00000
31 -10.7175 2.00000
32 -10.6626 2.00000
33 -10.5906 2.00000
34 -10.4513 2.00000
35 -10.4295 2.00000
36 -10.2637 2.00000
37 -10.2076 2.00000
38 -10.1882 2.00000
39 -10.1780 2.00000
40 -9.6913 2.00000
41 -9.6535 2.00000
42 -9.6003 2.00000
43 -9.4885 2.00000
44 -9.4726 2.00000
45 -9.3743 2.00000
46 -9.3033 2.00000
47 -9.2933 2.00000
48 -9.2905 2.00000
49 -9.2424 2.00000
50 -8.6453 2.00000
51 -8.5743 2.00000
52 -8.5653 2.00000
53 -8.3581 2.00000
54 -8.3511 2.00000
55 -8.2811 2.00000
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62 -7.3731 2.00000
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65 -7.1553 2.00000
66 -7.1465 2.00000
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70 -6.7212 2.00000
71 -6.5540 2.00000
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100 -4.8935 2.00000
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122 -3.9443 2.00000
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125 -3.8151 2.00000
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128 -3.7075 2.00000
129 -3.6907 2.00000
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139 -2.9982 2.00000
140 -2.9741 2.00000
141 -2.9635 2.00000
142 -2.9171 2.00000
143 -2.8077 2.00000
144 -2.7953 2.00000
145 -2.5485 2.00000
146 -2.5017 2.00000
147 -2.3070 2.00000
148 -2.2356 2.00000
149 -2.2279 2.00000
150 -2.2237 2.00000
151 -2.1497 2.00000
152 -2.1169 2.00000
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154 -2.0504 2.00000
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162 -1.5999 2.00000
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170 1.6652 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6105 2.00000
4 -24.2735 2.00000
5 -22.8251 2.00000
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160 -1.1554 2.01982
161 -1.1424 2.02400
162 -0.9167 1.94512
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29734.80801-35441.06298 29270.87720 123.29082 19.37427 52.63817
Hartree 34157.51399-29095.86288 33199.92595 50.40592 23.98334 35.93743
E(xc) -1327.82027 -1329.22527 -1327.07450 0.33159 -0.08453 -0.09039
Local -68154.71007 60269.29906-66688.35327 -170.66977 -49.53200 -94.00014
n-local 892.48520 904.96747 909.43939 -0.29504 -0.01037 2.80243
augment -22.76348 -20.02378 -24.81805 -0.54417 0.14372 1.22717
Kinetic 4567.76630 4547.31270 4496.91998 -4.55760 4.76797 1.44341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1636528 -20.0390284 -18.5266314 -2.0382441 -1.3576021 -0.0419255
in kB -6.2187212 -15.2648741 -14.1127947 -1.5526471 -1.0341632 -0.0319370
external PRESSURE = -11.8654634 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.348E+02 -.528E+01 0.881E+00 0.464E+01 -.370E-04 0.298E-03 0.275E-04
-.332E+02 -.117E+03 0.251E+02 0.385E+02 0.123E+03 -.256E+02 -.527E+01 -.611E+01 0.401E+00 -.792E-06 -.406E-03 0.977E-04
0.362E+02 -.817E+02 0.311E+02 -.413E+02 0.825E+02 -.356E+02 0.506E+01 -.839E+00 0.450E+01 -.272E-03 -.316E-03 -.384E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.825E+00 -.469E+01 -.324E-05 0.286E-03 -.377E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.868E+00 0.470E+01 0.204E-04 0.634E-04 -.177E-04
0.352E+02 -.841E+02 -.340E+02 -.403E+02 0.852E+02 0.386E+02 0.507E+01 -.963E+00 -.456E+01 0.314E-03 -.411E-03 -.461E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.844E+00 -.470E+01 0.521E-05 0.707E-04 0.547E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.835E+00 0.466E+01 -.594E-04 0.297E-03 0.450E-04
0.385E+01 -.573E+02 0.125E+01 -.362E+01 0.509E+02 -.185E+01 -.266E+00 0.683E+01 0.827E+00 -.561E-04 0.281E-03 0.923E-04
0.534E+02 -.539E+03 -.898E+02 -.594E+02 0.552E+03 0.940E+02 0.587E+01 -.120E+02 -.422E+01 -.920E-03 -.483E-03 0.117E-02
-.204E+03 -.797E+03 -.788E+02 0.248E+03 0.813E+03 0.704E+02 -.439E+02 -.163E+02 0.854E+01 0.159E-02 -.272E-02 0.665E-03
0.851E+02 -.796E+03 0.346E+03 -.951E+02 0.808E+03 -.391E+03 0.989E+01 -.117E+02 0.447E+02 -.719E-03 -.212E-02 -.186E-02
0.475E+02 -.798E+03 -.328E+03 -.610E+02 0.815E+03 0.370E+03 0.138E+02 -.171E+02 -.427E+02 -.171E-03 -.239E-02 0.190E-02
0.176E+03 -.750E+03 -.875E+01 -.206E+03 0.759E+03 0.202E+02 0.307E+02 -.904E+01 -.119E+02 -.160E-02 -.260E-02 0.274E-03
0.264E+02 -.842E+03 -.450E+02 -.281E+02 0.888E+03 0.506E+02 0.170E+01 -.469E+02 -.568E+01 -.477E-04 0.822E-03 0.284E-03
-.209E+03 -.801E+03 0.259E+03 0.226E+03 0.810E+03 -.266E+03 -.179E+02 -.987E+01 0.742E+01 0.231E-02 -.418E-03 -.351E-02
-----------------------------------------------------------------------------------------------
-.851E+02 0.524E+02 0.385E+02 -.171E-12 0.171E-11 0.227E-12 0.852E+02 -.524E+02 -.384E+02 0.213E-02 -.212E-01 -.159E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50669 7.79181 0.68020 0.000323 0.002880 -0.006400
6.51120 9.75655 4.81815 -0.004085 -0.000056 -0.019036
0.75875 7.78527 2.08707 0.001514 -0.002956 0.006591
0.75856 9.71206 3.44052 0.002803 0.000158 0.017204
6.58037 13.73304 4.74450 -0.106085 -0.206756 -0.071964
0.78890 13.61634 3.31792 0.081079 0.036272 0.090981
6.49362 11.62447 0.71835 0.064316 -0.034844 -0.025614
6.47875 5.81847 4.79178 0.001999 0.002165 -0.008106
0.76118 11.61437 2.08287 0.014703 0.009694 0.031999
0.72979 5.79949 3.40086 0.003710 0.005321 0.006095
2.58166 16.76037 5.63357 0.196041 -0.627028 0.167419
6.51064 7.80029 6.12192 -0.002865 -0.000447 0.000319
6.50866 9.73531 10.17927 0.004947 -0.021661 -0.018300
0.76084 7.82643 7.52458 0.003502 -0.014803 -0.002915
0.76710 9.81088 8.80798 -0.003196 0.000620 0.045607
6.51483 13.60443 10.29134 0.121526 -0.020828 0.001537
0.77325 13.74299 8.92553 0.002853 -0.546005 0.085545
6.52028 11.75698 6.07781 0.005852 0.005610 -0.009941
6.47909 5.79940 10.21522 -0.000585 0.006838 -0.005414
0.76756 11.78499 7.48454 0.011394 0.263343 0.152864
0.73259 5.82731 8.83125 0.001539 -0.002059 0.008996
2.67527 7.79170 0.68139 0.001685 0.001145 -0.008225
2.67964 9.74625 4.80710 0.003592 0.074273 -0.001135
4.59148 7.79671 2.08663 0.000955 -0.009832 0.010915
4.60006 9.72246 3.44525 -0.004657 -0.042898 0.025395
2.70321 13.70582 4.70470 0.147500 0.212206 0.083980
4.65247 13.67696 3.36370 -0.063696 0.027195 0.063677
2.70478 11.62265 0.73776 -0.036783 -0.025582 -0.026196
2.64564 5.81120 4.78978 -0.000608 0.013094 -0.005666
4.61018 11.65670 2.14140 0.011292 -0.046891 -0.075075
4.56270 5.80879 3.40251 -0.000190 0.009495 -0.000429
2.67267 7.79370 6.12060 0.006274 0.015292 -0.008742
2.68640 9.73758 10.18548 -0.005737 0.001490 -0.013593
4.59133 7.81060 7.51487 0.000471 0.000460 0.016596
4.59700 9.78843 8.80077 0.004077 -0.009010 0.015975
2.69489 13.59989 10.31166 -0.137295 -0.061240 0.021573
4.59660 13.67531 8.92635 -0.048550 -0.002830 -0.115242
2.68993 11.74006 6.09043 -0.027277 0.221956 -0.064575
2.64824 5.79929 10.21652 0.000080 0.005965 -0.004757
4.60689 11.77094 7.49333 -0.006355 -0.041519 0.038693
4.56313 5.81803 8.82971 0.000829 0.002278 0.000007
4.61084 16.71613 8.07560 -0.210921 0.058049 -0.075179
2.74363 15.09490 5.59430 0.001680 0.142386 -0.047432
0.86066 14.93110 2.27683 0.023597 0.015664 -0.011221
2.56296 4.50832 5.85869 0.003291 0.001450 0.005781
0.64474 4.48930 2.34062 0.003555 -0.003623 -0.004342
2.78484 14.92028 0.50239 0.065578 0.033166 0.031973
0.92361 15.26498 8.40912 0.500417 -0.123461 0.497001
2.56202 4.49373 0.44495 0.003057 -0.000928 0.001162
0.64761 4.54386 7.73914 0.003006 -0.001430 -0.003756
6.60992 15.00673 5.78808 0.011293 -0.035304 0.080489
4.70649 14.97093 2.29588 0.077642 -0.018431 -0.021489
6.39274 4.51778 5.86298 0.003198 -0.007009 0.004769
4.47951 4.50034 2.33996 0.002902 -0.002048 -0.003684
6.60629 14.93690 0.47233 -0.029633 0.020703 0.031173
4.55791 15.07416 8.05614 0.192054 0.291529 0.134924
6.39426 4.49391 0.44359 0.004122 0.000172 0.000236
4.47775 4.53009 7.74313 0.003777 -0.007552 -0.003482
0.09914 15.03918 1.62605 -0.055475 0.000678 -0.042432
7.15284 4.43621 6.51568 0.001024 -0.001400 0.000057
1.40355 4.40091 1.68892 0.000100 -0.001776 -0.001737
2.01684 15.03764 1.14901 -0.001316 0.011257 0.003962
0.59136 15.82352 7.70218 -0.329847 0.396568 -0.627523
7.15280 4.40475 1.09571 -0.000233 -0.003347 -0.000496
1.41026 4.45073 7.09092 -0.000786 -0.002327 -0.001562
7.26606 15.73093 5.71591 -0.018766 0.183011 -0.092136
3.94372 15.05790 1.63771 -0.046717 0.002112 0.036622
3.32190 4.42394 6.51189 0.003409 0.001630 -0.000501
5.23786 4.41026 1.68781 0.000202 0.000255 -0.000515
5.85089 15.04215 1.13315 -0.052042 0.057058 0.039152
3.32099 4.40698 1.09673 -0.001048 -0.002210 0.000710
5.23905 4.44351 7.09232 0.000803 -0.004479 -0.001197
3.37057 18.99839 7.05300 -0.037821 0.404914 0.226248
3.44425 17.36417 6.99627 -0.045314 0.317988 -0.027249
6.11482 17.20430 7.79929 -0.530316 -0.174656 0.105734
2.22226 17.14721 4.11979 -0.045257 0.349576 0.165848
4.17830 17.24131 9.52657 0.245842 -0.191974 -0.152955
0.98835 16.88970 6.25162 0.829841 -0.010222 -0.471873
3.33268 19.97089 7.16831 -0.012777 -0.130944 -0.072243
4.41901 17.55417 5.27703 -0.809013 -0.765548 -0.103488
-----------------------------------------------------------------------------------
total drift: 0.040507 -0.022274 0.098234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0676616633 eV
energy without entropy= -445.0189678081 energy(sigma->0) = -445.05143038
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.924 0.167 1.796
6 0.710 0.927 0.153 1.790
7 0.726 0.941 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.600 0.872 0.430 1.902
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.702
16 0.713 0.926 0.153 1.792
17 0.704 0.916 0.183 1.804
18 0.726 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.691
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.704 0.909 0.166 1.779
27 0.712 0.918 0.152 1.782
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.727 0.938 0.059 1.724
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.061 1.713
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.925 0.154 1.791
37 0.706 0.917 0.167 1.790
38 0.725 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.622 0.938 0.473 2.033
43 1.237 2.958 0.005 4.199
44 1.247 2.938 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 2.938 0.009 4.194
48 1.237 2.980 0.009 4.225
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.946 0.010 4.200
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.144
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
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 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.140
74 1.021 2.039 0.007 3.067
75 1.475 3.743 0.006 5.223
76 1.475 3.747 0.006 5.228
77 1.475 3.743 0.006 5.224
78 1.471 3.739 0.004 5.214
79 1.471 3.744 0.007 5.221
80 1.492 3.625 0.002 5.119
--------------------------------------------------
tot 61.81 110.26 4.97 177.05
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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): 811.958
User time (sec): 810.007
System time (sec): 1.952
Elapsed time (sec): 812.033
Maximum memory used (kb): 1580828.
Average memory used (kb): N/A
Minor page faults: 182241
Major page faults: 0
Voluntary context switches: 9034