iterations/neb0_image06_iter61_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 21:50:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 25 2.35 12 2.35 4 2.35 18 2.36
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 9 2.35 5 2.35 26 2.35
7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.656 0.522- 76 1.58 78 1.60 43 1.61 74 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.852 0.538 0.948- 55 1.69 17 2.34 37 2.36 7 2.37
17 0.107 0.542 0.828- 48 1.68 36 2.33 16 2.34 20 2.40
18 0.851 0.463 0.564- 2 2.36 20 2.37 40 2.37 5 2.37
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.100 0.466 0.693- 38 2.37 18 2.37 15 2.37 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.38 39 2.38
23 0.349 0.386 0.444- 32 2.35 4 2.35 25 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.35 27 2.36 38 2.39
27 0.609 0.538 0.308- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.604 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.39
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.36 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.813- 33 2.36 13 2.36 34 2.36 40 2.37
36 0.354 0.536 0.954- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.599 0.540 0.824- 56 1.67 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.37 18 2.37 35 2.37 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.738- 77 1.58 75 1.59 56 1.61 74 1.77
43 0.348 0.593 0.516- 11 1.61 26 1.68
44 0.110 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.142 0.601 0.763- 63 0.97 17 1.68
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.534- 66 0.97 5 1.68
52 0.614 0.591 0.214- 67 1.02 27 1.69
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.592 0.595 0.743- 42 1.61 37 1.67
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.044 0.619 0.725- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.932 0.622 0.515- 51 0.97
67 0.513 0.594 0.153- 52 1.02
68 0.434 0.175 0.601- 45 1.01
69 0.684 0.174 0.156- 54 1.00
70 0.761 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 0.429 0.756 0.658- 79 0.96
74 0.480 0.686 0.614- 80 1.46 11 1.76 42 1.77
75 0.793 0.679 0.716- 42 1.59
76 0.320 0.682 0.390- 11 1.58
77 0.529 0.684 0.862- 42 1.58
78 0.128 0.669 0.574- 11 1.60
79 0.426 0.794 0.669- 73 0.96
80 0.614 0.697 0.521- 74 1.46
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)
0.849323820 0.307793960 0.063227190
0.849724650 0.385182810 0.444569690
0.099367770 0.307634910 0.192770950
0.099312760 0.383652590 0.318487880
0.856500910 0.539765160 0.437161490
0.101651280 0.537120470 0.306982590
0.851201730 0.459205320 0.064056460
0.845419650 0.229843820 0.442098780
0.099204670 0.458525030 0.192310020
0.095316230 0.229168840 0.314121080
0.319331660 0.655979840 0.522248730
0.849641030 0.308043600 0.565223890
0.850256920 0.384266390 0.938336780
0.099735850 0.309291970 0.693950560
0.100119180 0.387658630 0.812043580
0.852166260 0.538399250 0.947544020
0.107106490 0.541743170 0.828455580
0.851131150 0.463372910 0.563724130
0.845484630 0.229115390 0.942468000
0.099807530 0.466453540 0.693429430
0.095709100 0.230290770 0.814924490
0.349184010 0.307645330 0.063190730
0.349288310 0.385614560 0.444256200
0.599118140 0.307982840 0.192948050
0.599972180 0.384151540 0.318650300
0.354184840 0.538071710 0.430394810
0.609230590 0.538133420 0.308476800
0.351992340 0.457869040 0.069055070
0.345266940 0.229947010 0.441951580
0.603844280 0.459094600 0.192681290
0.595345300 0.229390110 0.314212790
0.348910350 0.308348590 0.564414890
0.349433480 0.384144820 0.939233200
0.598856410 0.308441590 0.693137710
0.599358150 0.386221850 0.812786720
0.354036430 0.535996430 0.953730530
0.599460370 0.539517280 0.823819050
0.348910220 0.463193820 0.564432930
0.345551360 0.229068200 0.942625020
0.600016810 0.464131920 0.691493450
0.595364180 0.229809020 0.814805610
0.599577040 0.658962600 0.738296610
0.348060960 0.593239560 0.515670090
0.110417340 0.590135600 0.212381670
0.334764500 0.178375090 0.540622420
0.084424300 0.177297770 0.216233090
0.365372900 0.589133290 0.047469290
0.142177300 0.600696230 0.762925300
0.334545070 0.177367290 0.040890760
0.084773980 0.179342440 0.714497860
0.858379590 0.591621540 0.533535280
0.613573220 0.591172160 0.214005030
0.834543200 0.178303740 0.540866260
0.584739730 0.177601710 0.216087880
0.859973520 0.590615130 0.044259300
0.592261900 0.595374990 0.742804780
0.834610620 0.177383800 0.040697600
0.584726280 0.178726790 0.714785260
0.011639510 0.593213640 0.150787770
0.933573200 0.175300310 0.601351340
0.183233530 0.173921940 0.155803420
0.263908160 0.593934200 0.105824450
0.044062950 0.618705040 0.724867410
0.933473940 0.174028710 0.101103710
0.184075450 0.175854890 0.654349340
0.932429390 0.621752850 0.514878310
0.513314220 0.593789950 0.152978990
0.433821330 0.175029910 0.600946820
0.683592900 0.174266060 0.155656060
0.760906070 0.594258060 0.105470780
0.433399170 0.174096400 0.101328280
0.683899460 0.175483540 0.654433310
0.428673840 0.755849580 0.657652070
0.479703760 0.685993510 0.614162660
0.793340680 0.679030430 0.716243170
0.319954070 0.682193640 0.389841730
0.528738850 0.684115300 0.862031080
0.128364220 0.668792140 0.574188750
0.426495860 0.793651250 0.668635640
0.613682720 0.696541140 0.521255620
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)
0.84932382 0.30779396 0.06322719
0.84972465 0.38518281 0.44456969
0.09936777 0.30763491 0.19277095
0.09931276 0.38365259 0.31848788
0.85650091 0.53976516 0.43716149
0.10165128 0.53712047 0.30698259
0.85120173 0.45920532 0.06405646
0.84541965 0.22984382 0.44209878
0.09920467 0.45852503 0.19231002
0.09531623 0.22916884 0.31412108
0.31933166 0.65597984 0.52224873
0.84964103 0.30804360 0.56522389
0.85025692 0.38426639 0.93833678
0.09973585 0.30929197 0.69395056
0.10011918 0.38765863 0.81204358
0.85216626 0.53839925 0.94754402
0.10710649 0.54174317 0.82845558
0.85113115 0.46337291 0.56372413
0.84548463 0.22911539 0.94246800
0.09980753 0.46645354 0.69342943
0.09570910 0.23029077 0.81492449
0.34918401 0.30764533 0.06319073
0.34928831 0.38561456 0.44425620
0.59911814 0.30798284 0.19294805
0.59997218 0.38415154 0.31865030
0.35418484 0.53807171 0.43039481
0.60923059 0.53813342 0.30847680
0.35199234 0.45786904 0.06905507
0.34526694 0.22994701 0.44195158
0.60384428 0.45909460 0.19268129
0.59534530 0.22939011 0.31421279
0.34891035 0.30834859 0.56441489
0.34943348 0.38414482 0.93923320
0.59885641 0.30844159 0.69313771
0.59935815 0.38622185 0.81278672
0.35403643 0.53599643 0.95373053
0.59946037 0.53951728 0.82381905
0.34891022 0.46319382 0.56443293
0.34555136 0.22906820 0.94262502
0.60001681 0.46413192 0.69149345
0.59536418 0.22980902 0.81480561
0.59957704 0.65896260 0.73829661
0.34806096 0.59323956 0.51567009
0.11041734 0.59013560 0.21238167
0.33476450 0.17837509 0.54062242
0.08442430 0.17729777 0.21623309
0.36537290 0.58913329 0.04746929
0.14217730 0.60069623 0.76292530
0.33454507 0.17736729 0.04089076
0.08477398 0.17934244 0.71449786
0.85837959 0.59162154 0.53353528
0.61357322 0.59117216 0.21400503
0.83454320 0.17830374 0.54086626
0.58473973 0.17760171 0.21608788
0.85997352 0.59061513 0.04425930
0.59226190 0.59537499 0.74280478
0.83461062 0.17738380 0.04069760
0.58472628 0.17872679 0.71478526
0.01163951 0.59321364 0.15078777
0.93357320 0.17530031 0.60135134
0.18323353 0.17392194 0.15580342
0.26390816 0.59393420 0.10582445
0.04406295 0.61870504 0.72486741
0.93347394 0.17402871 0.10110371
0.18407545 0.17585489 0.65434934
0.93242939 0.62175285 0.51487831
0.51331422 0.59378995 0.15297899
0.43382133 0.17502991 0.60094682
0.68359290 0.17426606 0.15565606
0.76090607 0.59425806 0.10547078
0.43339917 0.17409640 0.10132828
0.68389946 0.17548354 0.65443331
0.42867384 0.75584958 0.65765207
0.47970376 0.68599351 0.61416266
0.79334068 0.67903043 0.71624317
0.31995407 0.68219364 0.38984173
0.52873885 0.68411530 0.86203108
0.12836422 0.66879214 0.57418875
0.42649586 0.79365125 0.66863564
0.61368272 0.69654114 0.52125562
position of ions in cartesian coordinates (Angst):
6.50845337 7.79525139 0.68520950
6.51152497 9.75521688 4.81791732
0.76146516 7.79122326 2.08910891
0.76104361 9.71646222 3.45153596
6.56345212 13.67020040 4.73763273
0.77896392 13.60322045 3.32685014
6.52284398 11.62992578 0.69419651
6.47853532 5.82107055 4.79113942
0.76021531 11.61269661 2.08411369
0.73041780 5.80397588 3.40421182
2.44707044 16.61347662 5.65974527
6.51088418 7.80157382 6.12547825
6.51560380 9.73200745 10.16899965
0.76428579 7.83319029 7.52052265
0.76722329 9.81792000 8.80032741
6.53023527 13.63560709 10.26878091
0.82076774 13.72029587 8.97818852
6.52230312 11.73547499 6.10922497
6.47903327 5.80262219 10.21377076
0.76483508 11.81349564 7.51487502
0.73342840 5.83239010 8.83154858
2.67583199 7.79148716 0.68481437
2.67663125 9.76615147 4.81451995
4.59110222 7.80003500 2.09102818
4.59764681 9.72909873 3.45329615
2.71415385 13.62731174 4.66430046
4.66859493 13.62887462 3.34304329
2.69735250 11.59608288 0.74836775
2.64581509 5.82368396 4.78954418
4.62731910 11.62712166 2.08813724
4.56219057 5.80957980 3.40520570
2.67373490 7.80929806 6.11671091
2.67774370 9.72892854 10.17871439
4.58909656 7.81165340 7.51171358
4.59294144 9.78153182 8.80838101
2.71301657 13.57475279 10.33582572
4.59372476 13.66392254 8.92794124
2.67373391 11.73093932 6.11690641
2.64799463 5.80142705 10.21547242
4.59798882 11.75469783 7.49389431
4.56233525 5.82018920 8.83026025
4.59461882 16.68901860 8.00111232
2.66722594 15.02450374 5.58845084
0.84613912 14.94589223 2.30163538
2.56533384 4.51756320 5.85886573
0.64695185 4.49027878 2.34337422
2.79988907 14.92050753 0.51443704
1.08951887 15.21335286 8.26801984
2.56365233 4.49203946 0.44314380
0.64963149 4.54206250 7.74319908
6.57784864 14.98352545 5.78206055
4.70187294 14.97214436 2.31922815
6.39518800 4.51575618 5.86150828
4.48091902 4.49797643 2.34180054
6.59006308 14.95803691 0.47964954
4.53856217 15.07858607 8.04996853
6.39570464 4.49245760 0.44105047
4.48081596 4.52647043 7.74631371
0.08919473 15.02384729 1.63412627
7.15406479 4.43969071 6.51700082
1.40413686 4.40478184 1.68848217
2.02235462 15.04209634 1.14684708
0.33765879 15.66944758 7.85557659
7.15330415 4.40748592 1.09568719
1.41058858 4.45373612 7.09135393
7.14529966 15.74663703 5.57987011
3.93357820 15.03844303 1.65787309
3.32441623 4.43284251 6.51261693
5.23844075 4.41349709 1.68688519
5.83089931 15.05029848 1.14301427
3.32118118 4.40920025 1.09812092
5.24078995 4.44433123 7.09226393
3.28497050 19.14279763 7.12714647
3.67601788 17.37360883 6.65584043
6.07944896 17.19726048 7.76211346
2.45184003 17.27737257 4.22481619
4.05177868 17.32604091 9.34205494
0.98366785 16.93796350 6.22263277
3.26828042 20.10017029 7.24617828
4.70271205 17.64074022 5.64898268
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2361
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102730E+04 (-0.1160592E+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 = 23498.83229428
-Hartree energ DENC = -37672.21975198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51505193
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02035378
eigenvalues EBANDS = -534.46497330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.72962004 eV
energy without entropy = 2102.74997382 energy(sigma->0) = 2102.73640463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2242286E+04 (-0.2155146E+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 = 23498.83229428
-Hartree energ DENC = -37672.21975198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51505193
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00571048
eigenvalues EBANDS = -2776.77656274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.55590515 eV
energy without entropy = -139.56161563 energy(sigma->0) = -139.55780864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3230910E+03 (-0.3199230E+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 = 23498.83229428
-Hartree energ DENC = -37672.21975198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51505193
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326998
eigenvalues EBANDS = -3099.86511547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.64689837 eV
energy without entropy = -462.65016835 energy(sigma->0) = -462.64798836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1226507E+02 (-0.1220767E+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 = 23498.83229428
-Hartree energ DENC = -37672.21975198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51505193
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340902
eigenvalues EBANDS = -3112.13032017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.91196403 eV
energy without entropy = -474.91537305 energy(sigma->0) = -474.91310037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4490770E+00 (-0.4486421E+00)
number of electron 326.0000010 magnetization
augmentation part 11.8251577 magnetization
Broyden mixing:
rms(total) = 0.42229E+01 rms(broyden)= 0.42187E+01
rms(prec ) = 0.43765E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -37672.21975198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51505193
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341542
eigenvalues EBANDS = -3112.57940352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36104099 eV
energy without entropy = -475.36445641 energy(sigma->0) = -475.36217946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2929513E+02 (-0.1258141E+02)
number of electron 326.0000004 magnetization
augmentation part 9.4926522 magnetization
Broyden mixing:
rms(total) = 0.24886E+01 rms(broyden)= 0.24877E+01
rms(prec ) = 0.25152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38065.78417518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38819391
PAW double counting = 19931.06499739 -19261.62416100
entropy T*S EENTRO = 0.00379007
eigenvalues EBANDS = -2708.82872246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06590879 eV
energy without entropy = -446.06969886 energy(sigma->0) = -446.06717215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1488210E+00 (-0.1580635E+01)
number of electron 326.0000005 magnetization
augmentation part 8.9318844 magnetization
Broyden mixing:
rms(total) = 0.10508E+01 rms(broyden)= 0.10505E+01
rms(prec ) = 0.10757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
1.1979 1.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38135.23816436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28575924
PAW double counting = 28347.54152096 -27678.17999260
entropy T*S EENTRO = 0.00327241
eigenvalues EBANDS = -2645.34129398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21472984 eV
energy without entropy = -446.21800225 energy(sigma->0) = -446.21582065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5039148E+00 (-0.1818384E+00)
number of electron 326.0000005 magnetization
augmentation part 9.1559948 magnetization
Broyden mixing:
rms(total) = 0.44843E+00 rms(broyden)= 0.44839E+00
rms(prec ) = 0.46182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
1.0392 1.0392 2.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38150.68051068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21625712
PAW double counting = 31711.83182731 -31042.23100165
entropy T*S EENTRO = 0.00314611
eigenvalues EBANDS = -2631.56470176
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71081507 eV
energy without entropy = -445.71396117 energy(sigma->0) = -445.71186377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4999901E-01 (-0.5223258E-01)
number of electron 326.0000005 magnetization
augmentation part 9.2147571 magnetization
Broyden mixing:
rms(total) = 0.85441E-01 rms(broyden)= 0.85408E-01
rms(prec ) = 0.90713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
2.5045 1.0976 1.0976 1.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38198.50522976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37813159
PAW double counting = 34794.11463894 -34124.73429931
entropy T*S EENTRO = 0.00316618
eigenvalues EBANDS = -2587.63139217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66081605 eV
energy without entropy = -445.66398223 energy(sigma->0) = -445.66187145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8827990E-02 (-0.1345125E-01)
number of electron 326.0000005 magnetization
augmentation part 9.1708717 magnetization
Broyden mixing:
rms(total) = 0.51087E-01 rms(broyden)= 0.51044E-01
rms(prec ) = 0.54621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
2.3951 1.7347 0.9943 1.0792 1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38209.96753082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14723262
PAW double counting = 35178.14833649 -34508.72535181
entropy T*S EENTRO = 0.00315950
eigenvalues EBANDS = -2576.98965851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66964404 eV
energy without entropy = -445.67280354 energy(sigma->0) = -445.67069721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4061051E-02 (-0.2065312E-02)
number of electron 326.0000005 magnetization
augmentation part 9.1850780 magnetization
Broyden mixing:
rms(total) = 0.18657E-01 rms(broyden)= 0.18642E-01
rms(prec ) = 0.22193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.5468 1.9676 1.1228 0.9830 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38209.02049145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00599179
PAW double counting = 35021.24714566 -34351.70449578
entropy T*S EENTRO = 0.00314708
eigenvalues EBANDS = -2577.91917088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67370509 eV
energy without entropy = -445.67685217 energy(sigma->0) = -445.67475412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2527902E-02 (-0.5845416E-03)
number of electron 326.0000005 magnetization
augmentation part 9.1879636 magnetization
Broyden mixing:
rms(total) = 0.11119E-01 rms(broyden)= 0.11114E-01
rms(prec ) = 0.14133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.7707 2.4596 0.9528 1.1084 1.1084 1.0513 1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38212.07274011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18195649
PAW double counting = 35023.95773931 -34354.41431506
entropy T*S EENTRO = 0.00314563
eigenvalues EBANDS = -2575.04618776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67623300 eV
energy without entropy = -445.67937863 energy(sigma->0) = -445.67728154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2400484E-02 (-0.3042100E-03)
number of electron 326.0000005 magnetization
augmentation part 9.1820584 magnetization
Broyden mixing:
rms(total) = 0.65270E-02 rms(broyden)= 0.65202E-02
rms(prec ) = 0.87217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
2.6874 2.2962 1.0541 1.0541 1.1144 1.1144 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.22024447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28167359
PAW double counting = 35001.97311277 -34332.42426503
entropy T*S EENTRO = 0.00314195
eigenvalues EBANDS = -2573.00622078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67863348 eV
energy without entropy = -445.68177543 energy(sigma->0) = -445.67968080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8794071E-03 (-0.5803011E-04)
number of electron 326.0000005 magnetization
augmentation part 9.1848641 magnetization
Broyden mixing:
rms(total) = 0.46772E-02 rms(broyden)= 0.46748E-02
rms(prec ) = 0.69507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
2.7840 2.1622 1.6907 1.1233 1.1233 1.0227 1.0227 0.9728 0.7590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.13059357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27441324
PAW double counting = 34996.71405225 -34327.16739226
entropy T*S EENTRO = 0.00314203
eigenvalues EBANDS = -2573.08730306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67951289 eV
energy without entropy = -445.68265492 energy(sigma->0) = -445.68056023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1907962E-02 (-0.4128342E-04)
number of electron 326.0000005 magnetization
augmentation part 9.1845123 magnetization
Broyden mixing:
rms(total) = 0.28456E-02 rms(broyden)= 0.28435E-02
rms(prec ) = 0.46339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
3.3844 2.3945 2.2773 1.0083 1.0083 1.0701 1.0701 1.1426 0.8812 0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.78555622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30533221
PAW double counting = 34989.11035203 -34319.57524865
entropy T*S EENTRO = 0.00314183
eigenvalues EBANDS = -2572.45361054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68142085 eV
energy without entropy = -445.68456268 energy(sigma->0) = -445.68246813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2253012E-02 (-0.3447965E-04)
number of electron 326.0000005 magnetization
augmentation part 9.1851333 magnetization
Broyden mixing:
rms(total) = 0.25003E-02 rms(broyden)= 0.24991E-02
rms(prec ) = 0.32207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
3.9216 2.6168 2.3421 1.0161 1.0161 1.0688 1.0688 1.1263 1.1263 0.9257
0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38215.11683005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31342201
PAW double counting = 34977.62679358 -34308.09239902
entropy T*S EENTRO = 0.00314074
eigenvalues EBANDS = -2572.13196961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68367386 eV
energy without entropy = -445.68681461 energy(sigma->0) = -445.68472078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1117168E-02 (-0.2720556E-04)
number of electron 326.0000005 magnetization
augmentation part 9.1868864 magnetization
Broyden mixing:
rms(total) = 0.18978E-02 rms(broyden)= 0.18959E-02
rms(prec ) = 0.22518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
4.2895 2.5949 2.3662 1.2789 1.2789 1.0299 1.0299 1.0045 1.0010 1.0010
0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.98831512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30793949
PAW double counting = 34981.38865681 -34311.85131455
entropy T*S EENTRO = 0.00314061
eigenvalues EBANDS = -2572.25906676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68479103 eV
energy without entropy = -445.68793164 energy(sigma->0) = -445.68583790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4537051E-03 (-0.9260095E-05)
number of electron 326.0000005 magnetization
augmentation part 9.1864545 magnetization
Broyden mixing:
rms(total) = 0.16396E-02 rms(broyden)= 0.16381E-02
rms(prec ) = 0.18535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
5.2417 2.7814 2.2443 2.2443 1.0220 1.0220 1.0207 1.0207 1.0442 1.0442
1.0691 0.8751 0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.90798444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31096416
PAW double counting = 34990.86927432 -34321.33253663
entropy T*S EENTRO = 0.00314065
eigenvalues EBANDS = -2572.34227128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68524474 eV
energy without entropy = -445.68838539 energy(sigma->0) = -445.68629162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2702604E-03 (-0.3842158E-05)
number of electron 326.0000005 magnetization
augmentation part 9.1861480 magnetization
Broyden mixing:
rms(total) = 0.10933E-02 rms(broyden)= 0.10930E-02
rms(prec ) = 0.12193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
6.2991 2.9487 2.3852 2.3852 1.0903 1.0903 0.9655 0.9655 1.0001 1.0001
1.0388 1.0388 0.9164 0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.76179036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30870167
PAW double counting = 34995.11044823 -34325.57386501
entropy T*S EENTRO = 0.00314085
eigenvalues EBANDS = -2572.48631885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68551500 eV
energy without entropy = -445.68865584 energy(sigma->0) = -445.68656194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.9434350E-04 (-0.3565774E-05)
number of electron 326.0000005 magnetization
augmentation part 9.1859980 magnetization
Broyden mixing:
rms(total) = 0.63588E-03 rms(broyden)= 0.63493E-03
rms(prec ) = 0.71557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6788
6.4869 3.0236 2.3842 2.3842 1.0680 1.0680 1.0106 1.0106 1.0192 1.0192
1.0902 1.0902 0.9142 0.9142 0.6987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.64356348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30709040
PAW double counting = 34995.54265209 -34326.00596046
entropy T*S EENTRO = 0.00314099
eigenvalues EBANDS = -2572.60313736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68560934 eV
energy without entropy = -445.68875033 energy(sigma->0) = -445.68665634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3892563E-04 (-0.6425659E-06)
number of electron 326.0000005 magnetization
augmentation part 9.1859609 magnetization
Broyden mixing:
rms(total) = 0.45176E-03 rms(broyden)= 0.45160E-03
rms(prec ) = 0.51987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7015
6.9906 3.0474 2.4168 2.4168 1.3149 1.3149 1.0270 1.0270 1.0391 1.0391
0.9323 0.9323 0.9424 0.9424 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.57222611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30633998
PAW double counting = 34994.63696763 -34325.09996356
entropy T*S EENTRO = 0.00314099
eigenvalues EBANDS = -2572.67407567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68564827 eV
energy without entropy = -445.68878925 energy(sigma->0) = -445.68669526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3762708E-04 (-0.3359544E-06)
number of electron 326.0000005 magnetization
augmentation part 9.1859686 magnetization
Broyden mixing:
rms(total) = 0.31326E-03 rms(broyden)= 0.31317E-03
rms(prec ) = 0.36684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
7.2454 3.1838 2.4726 2.4726 2.0225 1.0380 1.0380 1.0140 1.0140 1.0980
1.0980 1.0325 1.0325 0.9833 0.9833 0.8393 0.8393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.49331746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30597403
PAW double counting = 34993.27549850 -34323.73831474
entropy T*S EENTRO = 0.00314096
eigenvalues EBANDS = -2572.75283567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68568589 eV
energy without entropy = -445.68882685 energy(sigma->0) = -445.68673288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3182823E-04 (-0.2183243E-06)
number of electron 326.0000005 magnetization
augmentation part 9.1859319 magnetization
Broyden mixing:
rms(total) = 0.19733E-03 rms(broyden)= 0.19724E-03
rms(prec ) = 0.22959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
7.5347 3.6341 2.6611 2.2341 2.2341 1.0666 1.0666 1.2417 1.2417 0.9627
0.9627 1.0108 1.0108 1.1267 0.9606 0.9606 0.8339 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.40911337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30602663
PAW double counting = 34992.19874697 -34322.66190342
entropy T*S EENTRO = 0.00314092
eigenvalues EBANDS = -2572.83678393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68571772 eV
energy without entropy = -445.68885864 energy(sigma->0) = -445.68676469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1480637E-04 (-0.2894559E-06)
number of electron 326.0000005 magnetization
augmentation part 9.1859360 magnetization
Broyden mixing:
rms(total) = 0.15448E-03 rms(broyden)= 0.15425E-03
rms(prec ) = 0.17156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
7.6481 3.9219 2.7529 2.3137 2.3137 1.0540 1.0540 1.0092 1.0092 1.1133
1.1133 1.1542 1.1542 0.8945 0.8945 0.9700 0.8429 0.8718 0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.34685757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30540287
PAW double counting = 34992.06993886 -34322.53321351
entropy T*S EENTRO = 0.00314089
eigenvalues EBANDS = -2572.89831256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68573253 eV
energy without entropy = -445.68887342 energy(sigma->0) = -445.68677949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.5779810E-05 (-0.8172905E-07)
number of electron 326.0000005 magnetization
augmentation part 9.1859360 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23498.83229428
-Hartree energ DENC = -38214.32202193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30525120
PAW double counting = 34991.87475594 -34322.33786651
entropy T*S EENTRO = 0.00314089
eigenvalues EBANDS = -2572.92316639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68573831 eV
energy without entropy = -445.68887920 energy(sigma->0) = -445.68678527
--------------------------------------------------------------------------------------------------------
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 -89.2614 2 -89.2970 3 -89.2554 4 -89.2814 5 -89.5962
6 -89.5394 7 -89.1813 8 -89.6171 9 -89.1726 10 -89.6088
11 -91.4928 12 -89.2202 13 -89.2654 14 -89.2399 15 -89.3192
16 -89.5647 17 -89.5472 18 -89.3022 19 -89.6141 20 -89.3131
21 -89.6233 22 -89.2531 23 -89.3246 24 -89.2628 25 -89.2828
26 -89.7632 27 -89.5465 28 -89.1417 29 -89.6187 30 -89.1729
31 -89.6124 32 -89.2325 33 -89.2742 34 -89.2344 35 -89.3194
36 -89.4877 37 -89.7998 38 -89.3278 39 -89.6056 40 -89.3495
41 -89.6206 42 -91.3931 43 -76.9367 44 -76.4705 45 -76.4331
46 -76.4335 47 -76.4409 48 -76.3735 49 -76.4332 50 -76.4388
51 -76.4619 52 -76.4242 53 -76.4264 54 -76.4353 55 -76.4709
56 -76.9402 57 -76.4415 58 -76.4305 59 -39.6707 60 -39.7413
61 -39.7685 62 -39.6776 63 -40.4276 64 -39.7727 65 -39.7433
66 -40.6010 67 -39.5668 68 -39.7500 69 -39.7680 70 -39.6524
71 -39.7675 72 -39.7367 73 -39.4535 74 -71.1596 75 -81.5547
76 -81.4447 77 -81.4609 78 -81.9546 79 -79.2360 80 -82.0205
E-fermi : -0.0056 XC(G=0): -5.5277 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4821 2.00000
2 -26.2362 2.00000
3 -25.9352 2.00000
4 -25.5430 2.00000
5 -25.4711 2.00000
6 -23.5495 2.00000
7 -21.2410 2.00000
8 -21.1627 2.00000
9 -21.1194 2.00000
10 -21.0558 2.00000
11 -20.9610 2.00000
12 -20.7706 2.00000
13 -20.6681 2.00000
14 -20.6545 2.00000
15 -20.6446 2.00000
16 -20.6350 2.00000
17 -20.6316 2.00000
18 -20.6304 2.00000
19 -20.6271 2.00000
20 -20.1958 2.00000
21 -20.1353 2.00000
22 -20.1006 2.00000
23 -16.6446 2.00000
24 -11.8505 2.00000
25 -11.2387 2.00000
26 -11.1124 2.00000
27 -10.7892 2.00000
28 -10.7603 2.00000
29 -10.6139 2.00000
30 -10.3574 2.00000
31 -10.3000 2.00000
32 -10.1809 2.00000
33 -10.0470 2.00000
34 -9.8702 2.00000
35 -9.8562 2.00000
36 -9.7288 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.124 26.685 0.001 0.001 0.000 0.003 0.001 0.000
26.685 37.241 0.002 0.001 0.000 0.004 0.001 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.908
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29735.16604-35139.03366 28902.63429 58.96024 -39.07626 -62.67782
Hartree 34125.54010-28835.76405 32924.45065 11.89635 0.82559 11.25736
E(xc) -1329.01613 -1330.30139 -1327.85952 0.21469 -0.08847 -0.24172
Local -68117.46037 59705.07635-66054.70658 -69.09903 28.60389 29.53466
n-local 903.72440 906.10317 906.18945 0.15266 -1.74921 -1.32919
augment -25.33694 -19.48434 -23.16981 -0.36807 0.77678 3.19538
Kinetic 4563.60059 4551.29961 4509.19310 -2.06520 9.86262 19.73771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.7743478 -17.5476664 -18.7117521 -0.3083488 -0.8450606 -0.5236065
in kB 0.5898650 -13.3670611 -14.2538117 -0.2348870 -0.6437310 -0.3988610
external PRESSURE = -9.0103360 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50845 7.79525 0.68521 -0.002051 0.011221 0.070155
6.51152 9.75522 4.81792 0.006456 -0.033348 -0.076978
0.76147 7.79122 2.08911 -0.006143 -0.016528 -0.057482
0.76104 9.71646 3.45154 -0.025118 -0.011871 0.064994
6.56345 13.67020 4.73763 -0.004275 0.009108 -0.040488
0.77896 13.60322 3.32685 0.113356 -0.011830 0.078330
6.52284 11.62993 0.69420 -0.006789 0.008921 0.022814
6.47854 5.82107 4.79114 0.003903 -0.014880 -0.017843
0.76022 11.61270 2.08411 0.014295 -0.013698 -0.117989
0.73042 5.80398 3.40421 -0.002835 -0.003431 0.009205
2.44707 16.61348 5.65975 -0.082524 -0.358571 -0.163610
6.51088 7.80157 6.12548 0.001278 -0.020048 0.070874
6.51560 9.73201 10.16900 -0.009654 -0.029380 -0.105810
0.76429 7.83319 7.52052 -0.005392 -0.041360 -0.094986
0.76722 9.81792 8.80033 -0.006823 -0.083637 0.153088
6.53024 13.63561 10.26878 -0.034544 -0.033045 0.024977
0.82077 13.72030 8.97819 0.062483 -0.009760 -0.120664
6.52230 11.73547 6.10922 -0.019474 0.037049 0.118740
6.47903 5.80262 10.21377 0.002541 0.008921 -0.010579
0.76484 11.81350 7.51488 -0.009462 -0.028166 -0.067304
0.73343 5.83239 8.83155 0.001449 -0.014728 0.028392
2.67583 7.79149 0.68481 0.006803 -0.007872 0.078715
2.67663 9.76615 4.81452 0.009529 -0.051676 -0.149170
4.59110 7.80004 2.09103 0.009427 -0.016640 -0.063524
4.59765 9.72910 3.45330 0.030645 -0.029021 0.071374
2.71415 13.62731 4.66430 -0.030720 -0.208576 -0.134102
4.66859 13.62887 3.34304 -0.155284 0.063107 0.121331
2.69735 11.59608 0.74837 0.012142 0.019464 0.054546
2.64582 5.82368 4.78954 -0.001066 -0.026667 -0.026464
4.62732 11.62712 2.08814 -0.005772 0.022214 -0.024468
4.56219 5.80958 3.40521 0.004294 0.008885 0.004260
2.67373 7.80930 6.11671 0.004697 -0.062384 0.095107
2.67774 9.72893 10.17871 0.015773 -0.005240 -0.106845
4.58910 7.81165 7.51171 0.011691 -0.010837 -0.074876
4.59294 9.78153 8.80838 0.020925 -0.025408 0.133559
2.71302 13.57475 10.33583 0.044729 0.009759 -0.045461
4.59372 13.66392 8.92794 0.030058 -0.341461 0.239172
2.67373 11.73094 6.11691 0.014430 0.217647 0.062460
2.64799 5.80143 10.21547 0.003641 -0.015364 -0.015669
4.59799 11.75470 7.49389 0.014140 0.053418 -0.068895
4.56234 5.82019 8.83026 0.003577 -0.009394 0.024341
4.59462 16.68902 8.00111 0.076655 -0.380582 -0.033847
2.66723 15.02450 5.58845 -0.019173 0.240798 0.022045
0.84614 14.94589 2.30164 -0.047436 -0.004950 -0.054817
2.56533 4.51756 5.85887 0.007472 0.008603 0.026467
0.64695 4.49028 2.34337 0.013819 0.012356 -0.014058
2.79989 14.92051 0.51444 -0.004531 0.040024 0.082316
1.08952 15.21335 8.26802 -0.003066 -0.238692 0.113556
2.56365 4.49204 0.44314 0.011736 -0.000390 0.014486
0.64963 4.54206 7.74320 0.012441 0.017291 -0.017715
6.57785 14.98353 5.78206 -0.086276 -0.144899 0.019784
4.70187 14.97214 2.31923 0.004996 -0.028312 -0.048372
6.39519 4.51576 5.86151 0.012685 0.003404 0.017850
4.48092 4.49798 2.34180 0.014024 0.013565 -0.012593
6.59006 14.95804 0.47965 -0.013340 0.067675 0.045955
4.53856 15.07859 8.04997 -0.057590 0.518510 -0.102962
6.39570 4.49246 0.44105 0.019290 0.013372 0.007977
4.48082 4.52647 7.74631 0.015202 0.006238 -0.017891
0.08919 15.02385 1.63413 0.011771 0.025367 0.045628
7.15406 4.43969 6.51700 -0.009146 0.005483 -0.011932
1.40414 4.40478 1.68848 -0.009733 0.012323 0.016008
2.02235 15.04210 1.14685 0.032761 -0.030459 -0.014531
0.33766 15.66945 7.85558 -0.159503 0.094041 -0.069226
7.15330 4.40749 1.09569 -0.012906 0.008694 -0.013528
1.41059 4.45374 7.09135 -0.009534 0.013929 0.013205
7.14530 15.74664 5.57987 -0.011284 0.122233 -0.068296
3.93358 15.03844 1.65787 0.045003 -0.017233 0.066662
3.32442 4.43284 6.51262 -0.009577 0.015601 -0.012301
5.23844 4.41350 1.68689 -0.015106 0.008760 0.017057
5.83090 15.05030 1.14301 0.023761 -0.024654 -0.021962
3.32118 4.40920 1.09812 -0.011999 0.008611 -0.014952
5.24079 4.44433 7.09226 -0.011198 0.006059 0.015198
3.28497 19.14280 7.12715 0.057881 0.483950 -0.027345
3.67602 17.37361 6.65584 -0.154619 0.187369 0.112423
6.07945 17.19726 7.76211 0.230937 -0.019116 0.248107
2.45184 17.27737 4.22482 0.135190 0.124263 -0.160161
4.05178 17.32604 9.34205 -0.160524 0.058819 0.127803
0.98367 16.93796 6.22263 -0.022502 0.181519 0.100442
3.26828 20.10017 7.24618 -0.051225 -0.498737 -0.024570
4.70271 17.64074 5.64898 0.120308 0.154276 -0.315135
-----------------------------------------------------------------------------------
total drift: 0.053627 0.024169 0.066979
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6857383068 eV
energy without entropy= -445.6888792012 energy(sigma->0) = -445.68678527
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.925 0.057 1.705
2 0.722 0.932 0.062 1.716
3 0.723 0.927 0.057 1.707
4 0.722 0.936 0.063 1.720
5 0.705 0.925 0.155 1.785
6 0.708 0.934 0.150 1.792
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.948 0.061 1.732
10 0.706 0.917 0.147 1.770
11 0.630 0.960 0.493 2.084
12 0.724 0.929 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.707
15 0.722 0.925 0.061 1.708
16 0.709 0.928 0.150 1.787
17 0.707 0.926 0.156 1.788
18 0.722 0.929 0.057 1.709
19 0.706 0.916 0.148 1.770
20 0.724 0.921 0.056 1.701
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.708
23 0.722 0.932 0.062 1.716
24 0.723 0.925 0.057 1.705
25 0.722 0.934 0.063 1.719
26 0.708 0.911 0.153 1.772
27 0.708 0.927 0.149 1.784
28 0.723 0.951 0.061 1.735
29 0.706 0.915 0.147 1.769
30 0.723 0.946 0.060 1.729
31 0.706 0.916 0.147 1.769
32 0.724 0.929 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.938 0.151 1.797
37 0.705 0.915 0.157 1.778
38 0.722 0.928 0.057 1.708
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.628 0.960 0.495 2.083
43 1.237 2.974 0.005 4.217
44 1.247 2.931 0.009 4.187
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.186
47 1.247 2.935 0.009 4.191
48 1.249 2.934 0.010 4.193
49 1.247 2.931 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.246 2.938 0.010 4.194
52 1.248 2.930 0.009 4.187
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.247 2.933 0.009 4.189
56 1.236 2.975 0.005 4.216
57 1.247 2.930 0.009 4.186
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.158
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 0.137 0.007 0.001 0.145
74 0.997 2.053 0.020 3.070
75 1.474 3.755 0.006 5.234
76 1.475 3.751 0.006 5.233
77 1.476 3.749 0.006 5.231
78 1.473 3.757 0.005 5.236
79 1.472 3.741 0.007 5.220
80 1.494 3.637 0.010 5.141
--------------------------------------------------
tot 61.80 110.54 5.02 177.36
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 709.849
User time (sec): 708.069
System time (sec): 1.780
Elapsed time (sec): 709.940
Maximum memory used (kb): 1573684.
Average memory used (kb): N/A
Minor page faults: 163803
Major page faults: 0
Voluntary context switches: 7869