./iterations/neb0_image05_iter29_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 14:41:35
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 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.436- 51 1.67 6 2.35 27 2.35 18 2.38
6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 28 2.36 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.325 0.656 0.521- 76 1.58 43 1.58 78 1.60 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.849 0.537 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.100 0.542 0.824- 48 1.65 16 2.35 36 2.35 20 2.42
18 0.850 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 38 2.37 15 2.39 17 2.42
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.444- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38
25 0.600 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.539 0.433- 43 1.68 27 2.35 6 2.35 38 2.39
27 0.607 0.539 0.310- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 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 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.950- 47 1.69 37 2.35 28 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.607 0.660 0.740- 77 1.58 75 1.58 56 1.60 74 1.78
43 0.355 0.594 0.519- 11 1.58 26 1.68
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.133 0.601 0.762- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.855 0.594 0.529- 66 0.98 5 1.67
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.592 0.597 0.743- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 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 0.046 0.623 0.724- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.435 0.751 0.653- 79 0.99
74 0.478 0.687 0.619- 80 1.56 11 1.76 42 1.78
75 0.803 0.677 0.720- 42 1.58
76 0.341 0.678 0.385- 11 1.58
77 0.549 0.681 0.871- 42 1.58
78 0.130 0.669 0.564- 11 1.60
79 0.423 0.789 0.674- 73 0.99
80 0.580 0.720 0.523- 74 1.56
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)
0.848613820 0.307326500 0.063182600
0.849144640 0.385169510 0.444250560
0.098566060 0.307134900 0.192563690
0.098649000 0.383307910 0.317934610
0.856342490 0.541190870 0.436196800
0.103087450 0.537391500 0.307407860
0.848054390 0.458594760 0.066160330
0.845119400 0.229487130 0.442029610
0.099366060 0.458454130 0.191815420
0.094948810 0.228726450 0.314043360
0.325382840 0.656245360 0.521261950
0.849015730 0.307802830 0.564914580
0.849233050 0.383930760 0.938880170
0.098793530 0.308422340 0.693793740
0.099687890 0.386600190 0.813052420
0.849110920 0.537272680 0.948499660
0.099726430 0.542045390 0.824028050
0.850440320 0.464030300 0.562094360
0.845139430 0.228700100 0.942518140
0.099245130 0.465221790 0.691696490
0.095218020 0.229655940 0.815023180
0.348686790 0.307315110 0.063244490
0.349321120 0.384905610 0.443579330
0.598699470 0.307427010 0.192616860
0.599715300 0.383459020 0.318308540
0.353922730 0.539393450 0.432742720
0.606511490 0.538981230 0.309847500
0.351538700 0.458578690 0.067527320
0.345011430 0.229254100 0.441853770
0.600791890 0.459355250 0.195080740
0.595114030 0.228975510 0.314073610
0.348458050 0.307568080 0.564810110
0.349923240 0.384048780 0.939421950
0.598727740 0.308064730 0.693140030
0.599499530 0.386076310 0.812509570
0.348594190 0.536708410 0.950483370
0.596961010 0.539801460 0.824148830
0.350063260 0.463511940 0.563316270
0.345125710 0.228697830 0.942669080
0.600670240 0.464550910 0.691533810
0.595067350 0.229436000 0.814956840
0.607161170 0.659614710 0.740393920
0.354767800 0.594312990 0.519195830
0.111967450 0.589867160 0.211317440
0.334076720 0.177888040 0.540940520
0.083780280 0.177001930 0.215955680
0.363219350 0.589051820 0.046381550
0.132558790 0.600712930 0.762059340
0.333915910 0.177092120 0.041080790
0.084121690 0.178855530 0.714382950
0.854631430 0.593915640 0.529295270
0.613962550 0.590530710 0.211573520
0.833904210 0.178194190 0.541307880
0.584125900 0.177271920 0.215907510
0.862011040 0.589729680 0.044188510
0.591574280 0.596550400 0.742582250
0.834030720 0.177125700 0.040999180
0.583952890 0.178527770 0.714617120
0.012384490 0.593488520 0.150709380
0.933193940 0.174959970 0.601482080
0.182867800 0.173547220 0.155831540
0.262684450 0.593511130 0.105736040
0.045934110 0.623347130 0.723989560
0.933053580 0.173669220 0.101196010
0.183619520 0.175336580 0.654474500
0.944805790 0.621012070 0.523138320
0.513674370 0.593870610 0.151207440
0.433226510 0.174583850 0.601175370
0.683121220 0.173774640 0.155712950
0.762845900 0.593747770 0.104653190
0.433000150 0.173685660 0.101219810
0.683377530 0.175172740 0.654569560
0.434931320 0.750690530 0.653290250
0.477955750 0.686695750 0.618924430
0.803213980 0.677451970 0.720145380
0.341366410 0.677815060 0.384534190
0.549306490 0.681058370 0.871406690
0.129814740 0.668843760 0.564045420
0.422820340 0.788693020 0.674410550
0.579793390 0.720414700 0.523007080
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)
0.84861382 0.30732650 0.06318260
0.84914464 0.38516951 0.44425056
0.09856606 0.30713490 0.19256369
0.09864900 0.38330791 0.31793461
0.85634249 0.54119087 0.43619680
0.10308745 0.53739150 0.30740786
0.84805439 0.45859476 0.06616033
0.84511940 0.22948713 0.44202961
0.09936606 0.45845413 0.19181542
0.09494881 0.22872645 0.31404336
0.32538284 0.65624536 0.52126195
0.84901573 0.30780283 0.56491458
0.84923305 0.38393076 0.93888017
0.09879353 0.30842234 0.69379374
0.09968789 0.38660019 0.81305242
0.84911092 0.53727268 0.94849966
0.09972643 0.54204539 0.82402805
0.85044032 0.46403030 0.56209436
0.84513943 0.22870010 0.94251814
0.09924513 0.46522179 0.69169649
0.09521802 0.22965594 0.81502318
0.34868679 0.30731511 0.06324449
0.34932112 0.38490561 0.44357933
0.59869947 0.30742701 0.19261686
0.59971530 0.38345902 0.31830854
0.35392273 0.53939345 0.43274272
0.60651149 0.53898123 0.30984750
0.35153870 0.45857869 0.06752732
0.34501143 0.22925410 0.44185377
0.60079189 0.45935525 0.19508074
0.59511403 0.22897551 0.31407361
0.34845805 0.30756808 0.56481011
0.34992324 0.38404878 0.93942195
0.59872774 0.30806473 0.69314003
0.59949953 0.38607631 0.81250957
0.34859419 0.53670841 0.95048337
0.59696101 0.53980146 0.82414883
0.35006326 0.46351194 0.56331627
0.34512571 0.22869783 0.94266908
0.60067024 0.46455091 0.69153381
0.59506735 0.22943600 0.81495684
0.60716117 0.65961471 0.74039392
0.35476780 0.59431299 0.51919583
0.11196745 0.58986716 0.21131744
0.33407672 0.17788804 0.54094052
0.08378028 0.17700193 0.21595568
0.36321935 0.58905182 0.04638155
0.13255879 0.60071293 0.76205934
0.33391591 0.17709212 0.04108079
0.08412169 0.17885553 0.71438295
0.85463143 0.59391564 0.52929527
0.61396255 0.59053071 0.21157352
0.83390421 0.17819419 0.54130788
0.58412590 0.17727192 0.21590751
0.86201104 0.58972968 0.04418851
0.59157428 0.59655040 0.74258225
0.83403072 0.17712570 0.04099918
0.58395289 0.17852777 0.71461712
0.01238449 0.59348852 0.15070938
0.93319394 0.17495997 0.60148208
0.18286780 0.17354722 0.15583154
0.26268445 0.59351113 0.10573604
0.04593411 0.62334713 0.72398956
0.93305358 0.17366922 0.10119601
0.18361952 0.17533658 0.65447450
0.94480579 0.62101207 0.52313832
0.51367437 0.59387061 0.15120744
0.43322651 0.17458385 0.60117537
0.68312122 0.17377464 0.15571295
0.76284590 0.59374777 0.10465319
0.43300015 0.17368566 0.10121981
0.68337753 0.17517274 0.65456956
0.43493132 0.75069053 0.65329025
0.47795575 0.68669575 0.61892443
0.80321398 0.67745197 0.72014538
0.34136641 0.67781506 0.38453419
0.54930649 0.68105837 0.87140669
0.12981474 0.66884376 0.56404542
0.42282034 0.78869302 0.67441055
0.57979339 0.72041470 0.52300708
position of ions in cartesian coordinates (Angst):
6.50301256 7.78341240 0.68472626
6.50708029 9.75488004 4.81445882
0.75532157 7.77855990 2.08686278
0.75595715 9.70773279 3.44554003
6.56223814 13.70630821 4.72717813
0.78996944 13.61008461 3.33145890
6.49872560 11.61446261 0.71699670
6.47623447 5.81203695 4.79038981
0.76145205 11.61090099 2.07875358
0.72760223 5.79277182 3.40336954
2.49344124 16.62020124 5.64905128
6.50609244 7.79547603 6.12212618
6.50775779 9.72350721 10.17488851
0.75706470 7.81116587 7.51882315
0.76391827 9.79111373 8.81126047
6.50682189 13.60707535 10.27913743
0.76421361 13.72794996 8.93020623
6.51700922 11.75212418 6.09156272
6.47638797 5.79210447 10.21431414
0.76052536 11.78230010 7.49609470
0.72966521 5.81631227 8.83261811
2.67202174 7.78312394 0.68539698
2.67688267 9.74819646 4.80718453
4.58789391 7.78595794 2.08743899
4.59567832 9.71155983 3.44959241
2.71214527 13.66078639 4.68974537
4.64775820 13.65034643 3.35789792
2.69387621 11.61405562 0.73181112
2.64385709 5.80613519 4.78848419
4.60392833 11.63372293 2.11414070
4.56041832 5.79907956 3.40369737
2.67026888 7.78953071 6.12099401
2.68149678 9.72649621 10.18075992
4.58811054 7.80210896 7.51173872
4.59402485 9.77784584 8.80537746
2.67131214 13.59278453 10.30063541
4.57457192 13.67111974 8.93151515
2.68256977 11.73899609 6.10480488
2.64473283 5.79204698 10.21594991
4.60299612 11.76530926 7.49433170
4.56006061 5.81074202 8.83189916
4.65273676 16.70553407 8.02384141
2.71862113 15.05168965 5.62666020
0.85801777 14.93909367 2.29010204
2.56006331 4.50522808 5.86231306
0.64201666 4.48278628 2.34036785
2.78338620 14.91844420 0.50264892
1.01581126 15.21377581 8.25863520
2.55883101 4.48507045 0.44520320
0.64463292 4.52973092 7.74195377
6.54912611 15.04162628 5.73611046
4.70485642 14.95589887 2.29287725
6.39029135 4.51298169 5.86629424
4.47621518 4.48962410 2.33984582
6.60567680 14.93561182 0.47888237
4.53329287 15.10835474 8.04755691
6.39126081 4.48592090 0.44431877
4.47488939 4.52143001 7.74449153
0.09490359 15.03080896 1.63327674
7.15115848 4.43107119 6.51841769
1.40133424 4.39529160 1.68878692
2.01297721 15.03138158 1.14588896
0.35199768 15.78701408 7.84606310
7.15008289 4.39838140 1.09668747
1.40709474 4.44060929 7.09271032
7.24014125 15.72787589 5.66938599
3.93633806 15.04048584 1.63867434
3.31985807 4.42154550 6.51509379
5.23482622 4.40105129 1.68750172
5.84576442 15.03737477 1.13415383
3.31812345 4.39879776 1.09694540
5.23679035 4.43645985 7.09374051
3.33292220 19.01213850 7.07987629
3.66262271 17.39139390 6.70744497
6.15510905 17.15728408 7.80440272
2.61592494 17.16647977 4.16729700
4.20939056 17.24862049 9.44366087
0.99478333 16.93927083 6.11270687
3.24011455 19.97459716 7.30876248
4.44301473 18.24536678 5.66796371
--------------------------------------------------------------------------------------------------------
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 810252. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9237. 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 2377
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2094543E+04 (-0.1161170E+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 = 23140.16291988
-Hartree energ DENC = -37316.66053697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25887242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00670301
eigenvalues EBANDS = -539.29859768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.54330753 eV
energy without entropy = 2094.55001054 energy(sigma->0) = 2094.54554186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2235162E+04 (-0.2143328E+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 = 23140.16291988
-Hartree energ DENC = -37316.66053697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25887242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340470
eigenvalues EBANDS = -2774.47027561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.61826269 eV
energy without entropy = -140.62166739 energy(sigma->0) = -140.61939759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3215074E+03 (-0.3183681E+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 = 23140.16291988
-Hartree energ DENC = -37316.66053697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25887242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00320859
eigenvalues EBANDS = -3095.97743798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.12562117 eV
energy without entropy = -462.12882977 energy(sigma->0) = -462.12669070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1255408E+02 (-0.1249450E+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 = 23140.16291988
-Hartree energ DENC = -37316.66053697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25887242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344967
eigenvalues EBANDS = -3108.53176072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.67970283 eV
energy without entropy = -474.68315250 energy(sigma->0) = -474.68085272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4268170E+00 (-0.4265476E+00)
number of electron 325.9999853 magnetization
augmentation part 11.8189839 magnetization
Broyden mixing:
rms(total) = 0.42280E+01 rms(broyden)= 0.42240E+01
rms(prec ) = 0.43818E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37316.66053697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25887242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349503
eigenvalues EBANDS = -3108.95862305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.10651981 eV
energy without entropy = -475.11001483 energy(sigma->0) = -475.10768482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2941509E+02 (-0.1252340E+02)
number of electron 325.9999865 magnetization
augmentation part 9.5086580 magnetization
Broyden mixing:
rms(total) = 0.24869E+01 rms(broyden)= 0.24860E+01
rms(prec ) = 0.25136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37709.74138037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05707631
PAW double counting = 19921.54220426 -19252.06014315
entropy T*S EENTRO = 0.00373772
eigenvalues EBANDS = -2705.53771715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69142830 eV
energy without entropy = -445.69516603 energy(sigma->0) = -445.69267421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1575527E+00 (-0.1615487E+01)
number of electron 325.9999865 magnetization
augmentation part 8.9286631 magnetization
Broyden mixing:
rms(total) = 0.10502E+01 rms(broyden)= 0.10499E+01
rms(prec ) = 0.10752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
1.1982 1.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37779.44847039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.01111261
PAW double counting = 28354.04721277 -27684.67885700
entropy T*S EENTRO = 0.00332456
eigenvalues EBANDS = -2641.82809765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84898101 eV
energy without entropy = -445.85230557 energy(sigma->0) = -445.85008920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.5167533E+00 (-0.1872280E+00)
number of electron 325.9999865 magnetization
augmentation part 9.1570265 magnetization
Broyden mixing:
rms(total) = 0.44906E+00 rms(broyden)= 0.44902E+00
rms(prec ) = 0.46268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
1.0417 1.0417 2.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37793.18430849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.83170456
PAW double counting = 31665.66287525 -30996.00672851
entropy T*S EENTRO = 0.01445558
eigenvalues EBANDS = -2629.69502023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33222775 eV
energy without entropy = -445.34668333 energy(sigma->0) = -445.33704628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5518207E-01 (-0.5409406E-01)
number of electron 325.9999865 magnetization
augmentation part 9.2190731 magnetization
Broyden mixing:
rms(total) = 0.85657E-01 rms(broyden)= 0.85600E-01
rms(prec ) = 0.90978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
2.4866 1.0879 1.0879 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37841.26942921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00991188
PAW double counting = 34732.29566735 -34062.87293310
entropy T*S EENTRO = 0.01400330
eigenvalues EBANDS = -2585.49905998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27704568 eV
energy without entropy = -445.29104898 energy(sigma->0) = -445.28171345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7682723E-02 (-0.1230137E-01)
number of electron 325.9999865 magnetization
augmentation part 9.1799198 magnetization
Broyden mixing:
rms(total) = 0.51953E-01 rms(broyden)= 0.51914E-01
rms(prec ) = 0.55491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
2.4351 1.5119 0.9787 1.0562 1.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37851.79710149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73293286
PAW double counting = 35082.67388231 -34413.22352308
entropy T*S EENTRO = 0.00996736
eigenvalues EBANDS = -2575.72568044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28472840 eV
energy without entropy = -445.29469576 energy(sigma->0) = -445.28805086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4475817E-02 (-0.1863753E-02)
number of electron 325.9999865 magnetization
augmentation part 9.1825694 magnetization
Broyden mixing:
rms(total) = 0.25781E-01 rms(broyden)= 0.25743E-01
rms(prec ) = 0.29856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
2.5621 1.8485 0.9904 0.9904 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37851.67309623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67721800
PAW double counting = 34986.64767085 -34317.10028988
entropy T*S EENTRO = 0.01808288
eigenvalues EBANDS = -2575.90358393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28920422 eV
energy without entropy = -445.30728710 energy(sigma->0) = -445.29523185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2283290E-02 (-0.4905710E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1889643 magnetization
Broyden mixing:
rms(total) = 0.15817E-01 rms(broyden)= 0.15764E-01
rms(prec ) = 0.19021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
2.5324 2.1947 1.0187 1.0187 1.0146 1.0146 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37854.02052028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80332527
PAW double counting = 34989.79488093 -34320.22792165
entropy T*S EENTRO = 0.00982324
eigenvalues EBANDS = -2573.69586911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29148751 eV
energy without entropy = -445.30131075 energy(sigma->0) = -445.29476193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1655713E-02 (-0.1823981E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1869130 magnetization
Broyden mixing:
rms(total) = 0.68929E-02 rms(broyden)= 0.68761E-02
rms(prec ) = 0.10398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
2.7236 2.4062 1.0195 1.0195 1.0553 1.0553 0.9052 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37855.17966113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86128699
PAW double counting = 34949.29172477 -34279.72036970
entropy T*S EENTRO = 0.01379930
eigenvalues EBANDS = -2572.60471755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29314322 eV
energy without entropy = -445.30694253 energy(sigma->0) = -445.29774299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1927549E-02 (-0.9005328E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1857481 magnetization
Broyden mixing:
rms(total) = 0.51698E-02 rms(broyden)= 0.51669E-02
rms(prec ) = 0.77584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
2.7194 2.3688 1.1743 1.1743 1.0038 1.0038 0.9465 0.9465 0.5952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.00245309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89709855
PAW double counting = 34930.75980817 -34261.18107252
entropy T*S EENTRO = 0.01336939
eigenvalues EBANDS = -2571.82661535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29507077 eV
energy without entropy = -445.30844016 energy(sigma->0) = -445.29952724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1578821E-02 (-0.4636471E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1879731 magnetization
Broyden mixing:
rms(total) = 0.36850E-02 rms(broyden)= 0.36826E-02
rms(prec ) = 0.58883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
2.9576 2.2792 2.1706 1.0985 1.0985 0.9969 0.9969 0.9169 0.7242 0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.24132389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90692411
PAW double counting = 34923.61002786 -34254.03085725
entropy T*S EENTRO = 0.01290521
eigenvalues EBANDS = -2571.59911973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29664959 eV
energy without entropy = -445.30955480 energy(sigma->0) = -445.30095133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2462420E-02 (-0.3646547E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1874364 magnetization
Broyden mixing:
rms(total) = 0.23201E-02 rms(broyden)= 0.23181E-02
rms(prec ) = 0.35619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
3.5864 2.5277 2.4761 1.0082 1.0082 0.9837 0.9837 0.9215 0.9215 0.9063
0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.77886198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93532433
PAW double counting = 34913.20034311 -34243.62793985
entropy T*S EENTRO = 0.01332055
eigenvalues EBANDS = -2571.08609226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29911201 eV
energy without entropy = -445.31243257 energy(sigma->0) = -445.30355220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1461748E-02 (-0.2913172E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1879570 magnetization
Broyden mixing:
rms(total) = 0.19565E-02 rms(broyden)= 0.19536E-02
rms(prec ) = 0.25096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
4.0215 2.5150 2.5150 1.0061 1.0061 1.0001 1.0001 1.1221 0.9899 0.9899
0.6356 0.6356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.73666391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93257525
PAW double counting = 34909.78715506 -34240.21508398
entropy T*S EENTRO = 0.01359773
eigenvalues EBANDS = -2571.12694800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30057376 eV
energy without entropy = -445.31417149 energy(sigma->0) = -445.30510634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6948454E-03 (-0.9268792E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1886306 magnetization
Broyden mixing:
rms(total) = 0.15916E-02 rms(broyden)= 0.15906E-02
rms(prec ) = 0.19153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
4.6014 2.6258 2.2440 2.2440 0.9977 0.9977 0.9446 0.9446 1.0790 1.0790
0.9441 0.7477 0.6289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.63440525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93125723
PAW double counting = 34915.52119988 -34245.94686946
entropy T*S EENTRO = 0.01355811
eigenvalues EBANDS = -2571.23080319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30126861 eV
energy without entropy = -445.31482671 energy(sigma->0) = -445.30578798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.5229147E-03 (-0.6296434E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1880728 magnetization
Broyden mixing:
rms(total) = 0.82112E-03 rms(broyden)= 0.81997E-03
rms(prec ) = 0.99492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
6.2475 2.9207 2.4130 2.2464 0.9917 0.9917 1.0852 1.0852 0.9391 0.9391
1.0403 0.8962 0.6247 0.7615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.48758435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93121870
PAW double counting = 34923.94549731 -34254.37106585
entropy T*S EENTRO = 0.01370469
eigenvalues EBANDS = -2571.37835612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30179152 eV
energy without entropy = -445.31549621 energy(sigma->0) = -445.30635975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1645591E-03 (-0.2764688E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1878451 magnetization
Broyden mixing:
rms(total) = 0.63025E-03 rms(broyden)= 0.62974E-03
rms(prec ) = 0.71836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6319
6.4244 3.0294 2.4275 2.2117 1.1555 1.1555 1.0907 1.0907 0.9170 0.9170
1.0060 0.8509 0.8509 0.6286 0.7228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.34169641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92819298
PAW double counting = 34924.98304268 -34255.40941129
entropy T*S EENTRO = 0.01373749
eigenvalues EBANDS = -2571.52061562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30195608 eV
energy without entropy = -445.31569357 energy(sigma->0) = -445.30653525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.6127024E-04 (-0.1429455E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1879861 magnetization
Broyden mixing:
rms(total) = 0.59956E-03 rms(broyden)= 0.59916E-03
rms(prec ) = 0.66209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
6.8669 2.9519 2.3926 2.3926 0.9670 0.9670 1.2205 1.2205 1.0575 1.0575
0.9481 0.9481 1.1177 0.8427 0.6257 0.7584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.24728497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92630381
PAW double counting = 34923.59482619 -34254.02096230
entropy T*S EENTRO = 0.01376533
eigenvalues EBANDS = -2571.61345950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30201735 eV
energy without entropy = -445.31578268 energy(sigma->0) = -445.30660579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4024597E-04 (-0.5629550E-06)
number of electron 325.9999865 magnetization
augmentation part 9.1879022 magnetization
Broyden mixing:
rms(total) = 0.36657E-03 rms(broyden)= 0.36645E-03
rms(prec ) = 0.41639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
7.1380 3.0307 2.5204 2.2066 1.8987 1.1065 1.1065 1.0095 1.0095 0.9227
0.9227 1.0790 1.0790 0.8579 0.8579 0.6260 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.21244165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92735069
PAW double counting = 34923.62767924 -34254.05351155
entropy T*S EENTRO = 0.01373696
eigenvalues EBANDS = -2571.64966537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30205760 eV
energy without entropy = -445.31579456 energy(sigma->0) = -445.30663658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3156054E-04 (-0.4489928E-06)
number of electron 325.9999865 magnetization
augmentation part 9.1878414 magnetization
Broyden mixing:
rms(total) = 0.31411E-03 rms(broyden)= 0.31393E-03
rms(prec ) = 0.34748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
7.4092 3.5098 2.6142 2.2631 2.2631 1.0536 1.0536 1.0788 1.0788 1.1702
1.1702 0.9350 0.9350 0.9688 0.9688 0.8796 0.6261 0.7442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.15497080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92713789
PAW double counting = 34923.47366953 -34253.89933445
entropy T*S EENTRO = 0.01371890
eigenvalues EBANDS = -2571.70710431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30208916 eV
energy without entropy = -445.31580805 energy(sigma->0) = -445.30666212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2650415E-04 (-0.2826108E-06)
number of electron 325.9999865 magnetization
augmentation part 9.1878986 magnetization
Broyden mixing:
rms(total) = 0.19720E-03 rms(broyden)= 0.19706E-03
rms(prec ) = 0.21663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
7.5817 3.6934 2.7087 2.3390 2.3390 1.1073 1.1073 1.2128 1.2128 1.0461
1.0461 0.9271 0.9271 0.9406 0.9406 0.6260 0.9411 0.8614 0.7523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.07251491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92570730
PAW double counting = 34922.17763911 -34252.60335511
entropy T*S EENTRO = 0.01373045
eigenvalues EBANDS = -2571.78811659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30211566 eV
energy without entropy = -445.31584611 energy(sigma->0) = -445.30669248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8086001E-05 (-0.1169430E-06)
number of electron 325.9999865 magnetization
augmentation part 9.1878986 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23140.16291988
-Hartree energ DENC = -37856.04951922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92571446
PAW double counting = 34921.91511015 -34252.34094166
entropy T*S EENTRO = 0.01374134
eigenvalues EBANDS = -2571.81102290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30212375 eV
energy without entropy = -445.31586509 energy(sigma->0) = -445.30670420
--------------------------------------------------------------------------------------------------------
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 -89.2584 2 -89.2973 3 -89.2580 4 -89.2776 5 -89.6065
6 -89.5761 7 -89.1958 8 -89.6238 9 -89.1917 10 -89.6171
11 -91.5679 12 -89.2301 13 -89.2777 14 -89.2436 15 -89.3368
16 -89.5472 17 -89.5709 18 -89.2831 19 -89.6121 20 -89.3030
21 -89.6230 22 -89.2553 23 -89.3244 24 -89.2573 25 -89.2662
26 -89.8152 27 -89.5598 28 -89.1469 29 -89.6287 30 -89.1827
31 -89.6173 32 -89.2393 33 -89.2766 34 -89.2416 35 -89.3332
36 -89.4695 37 -89.8036 38 -89.3377 39 -89.6115 40 -89.3511
41 -89.6247 42 -91.4963 43 -77.0090 44 -76.4619 45 -76.4449
46 -76.4456 47 -76.3664 48 -76.4795 49 -76.4444 50 -76.4472
51 -76.4449 52 -76.4216 53 -76.4384 54 -76.4426 55 -76.4458
56 -76.9067 57 -76.4448 58 -76.4424 59 -39.6694 60 -39.7520
61 -39.7824 62 -39.5993 63 -40.5925 64 -39.7790 65 -39.7570
66 -40.5503 67 -39.5813 68 -39.7612 69 -39.7784 70 -39.6654
71 -39.7816 72 -39.7505 73 -39.0640 74 -71.2929 75 -81.7236
76 -81.4446 77 -81.4089 78 -82.1734 79 -78.9638 80 -81.7992
E-fermi : -0.0110 XC(G=0): -5.5301 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4561 2.00000
2 -26.0990 2.00000
3 -25.7022 2.00000
4 -25.4870 2.00000
5 -25.4361 2.00000
6 -23.1567 2.00000
7 -21.2400 2.00000
8 -21.1815 2.00000
9 -21.1720 2.00000
10 -21.1378 2.00000
11 -20.9379 2.00000
12 -20.7989 2.00000
13 -20.7079 2.00000
14 -20.6534 2.00000
15 -20.6489 2.00000
16 -20.6478 2.00000
17 -20.6463 2.00000
18 -20.6442 2.00000
19 -20.6302 2.00000
20 -20.2078 2.00000
21 -20.1479 2.00000
22 -20.0780 2.00000
23 -16.8654 2.00000
24 -11.8330 2.00000
25 -11.2458 2.00000
26 -11.1132 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 0.002 0.001 0.000 0.003 0.001 0.000
26.685 37.241 0.002 0.001 0.000 0.004 0.002 0.000
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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 29193.72829-34615.72336 28562.09236 133.71650 -41.57909 -49.84247
Hartree 33632.72078-28370.98993 32594.23431 58.77686 -3.21223 -2.53340
E(xc) -1328.69245 -1329.68132 -1327.47675 0.24213 -0.06386 -0.10580
Local -67089.99345 58726.29646-65385.01349 -186.51970 30.26074 39.81336
n-local 900.84899 907.10640 905.08805 2.28189 -3.61062 -0.76800
augment -24.19464 -20.28067 -23.30174 -0.99602 1.68876 2.34960
Kinetic 4571.57216 4540.10840 4506.88763 -8.39359 18.05428 9.94565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5463359 -18.6073523 -22.9329788 -0.8919300 1.5379878 -1.1410592
in kB 0.4161753 -14.1742845 -17.4693616 -0.6794341 1.1715733 -0.8692100
external PRESSURE = -10.4091569 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)
-----------------------------------------------------------------------------------
6.50301 7.78341 0.68473 0.001856 0.006195 0.048861
6.50708 9.75488 4.81446 0.008006 -0.004737 -0.058983
0.75532 7.77856 2.08686 0.002462 0.010963 -0.044393
0.75596 9.70773 3.44554 0.005027 0.009625 0.059572
6.56224 13.70631 4.72718 -0.021799 -0.080103 -0.027313
0.78997 13.61008 3.33146 0.006263 0.016615 0.040795
6.49873 11.61446 0.71700 0.043638 0.040449 0.002139
6.47623 5.81204 4.79039 -0.001301 0.015405 -0.029459
0.76145 11.61090 2.07875 0.018358 0.011707 -0.044641
0.72760 5.79277 3.40337 0.001106 0.015071 0.028548
2.49344 16.62020 5.64905 0.335931 0.153802 -0.465472
6.50609 7.79548 6.12213 0.001198 0.008012 0.051690
6.50776 9.72351 10.17489 -0.002541 -0.015579 -0.068415
0.75706 7.81117 7.51882 0.004498 0.010303 -0.058262
0.76392 9.79111 8.81126 0.002214 0.043405 0.061169
6.50682 13.60708 10.27914 0.056724 0.058653 -0.097306
0.76421 13.72795 8.93021 0.044698 -0.487857 0.235397
6.51701 11.75212 6.09156 0.007607 -0.012552 0.119105
6.47639 5.79210 10.21431 -0.002263 0.015536 -0.026254
0.76053 11.78230 7.49609 -0.001739 0.100238 -0.018589
0.72967 5.81631 8.83262 -0.000238 0.007409 0.036271
2.67202 7.78312 0.68540 0.004549 0.011747 0.049153
2.67688 9.74820 4.80718 -0.015706 0.040695 -0.058150
4.58789 7.78596 2.08744 -0.001078 -0.005297 -0.047330
4.59568 9.71156 3.44959 -0.005514 0.005446 0.054544
2.71215 13.66079 4.68975 0.000385 -0.295185 -0.144471
4.64776 13.65035 3.35790 0.007564 -0.030194 0.002427
2.69388 11.61406 0.73181 -0.021933 -0.016396 0.044771
2.64386 5.80614 4.78848 0.001071 0.019459 -0.034655
4.60393 11.63372 2.11414 -0.009997 -0.000294 -0.082429
4.56042 5.79908 3.40370 0.000352 0.013995 0.031582
2.67027 7.78953 6.12099 0.004450 0.027652 0.046725
2.68150 9.72650 10.18076 -0.001116 -0.004682 -0.067027
4.58811 7.80211 7.51174 0.002662 0.012699 -0.053359
4.59402 9.77785 8.80538 -0.008496 0.003628 0.087098
2.67131 13.59278 10.30064 -0.010151 -0.018816 0.000104
4.57457 13.67112 8.93152 -0.040955 0.002582 0.007417
2.68257 11.73900 6.10480 -0.026360 0.050049 0.102240
2.64473 5.79205 10.21595 0.002552 0.013275 -0.029137
4.60300 11.76531 7.49433 -0.017563 0.000136 -0.110229
4.56006 5.81074 8.83190 -0.001254 0.013560 0.032797
4.65274 16.70553 8.02384 0.111818 -0.232509 -0.199010
2.71862 15.05169 5.62666 -0.057502 -0.685701 0.179100
0.85802 14.93909 2.29010 -0.010939 0.047308 0.033745
2.56006 4.50523 5.86231 0.007223 -0.015603 0.009275
0.64202 4.48279 2.34037 0.008243 -0.022545 -0.006118
2.78339 14.91844 0.50265 0.002072 0.035450 -0.010412
1.01581 15.21378 8.25864 0.313647 0.278405 -0.184126
2.55883 4.48507 0.44520 0.007525 -0.021011 0.006848
0.64463 4.52973 7.74195 0.007750 -0.024834 -0.005804
6.54913 15.04163 5.73611 -0.049838 0.016267 0.038758
4.70486 14.95590 2.29288 0.007169 0.054887 0.032478
6.39029 4.51298 5.86629 0.006840 -0.022700 0.008258
4.47622 4.48962 2.33985 0.006803 -0.020814 -0.005564
6.60568 14.93561 0.47888 0.011125 0.071529 -0.027223
4.53329 15.10835 8.04756 -0.103159 -0.204691 -0.073413
6.39126 4.48592 0.44432 0.007693 -0.021197 0.005889
4.47489 4.52143 7.74449 0.008287 -0.021596 -0.007284
0.09490 15.03081 1.63328 -0.002748 -0.040092 0.010360
7.15116 4.43107 6.51842 -0.000382 0.013524 0.000537
1.40133 4.39529 1.68879 -0.002242 0.013432 -0.000150
2.01298 15.03138 1.14589 0.016951 -0.013215 0.003081
0.35200 15.78701 7.84606 -0.320656 -0.070025 0.066439
7.15008 4.39838 1.09669 -0.002595 0.013069 -0.001313
1.40709 4.44061 7.09271 -0.000702 0.011311 -0.001520
7.24014 15.72788 5.66939 -0.087454 -0.043385 -0.137181
3.93634 15.04049 1.63867 -0.018655 -0.048517 0.023781
3.31986 4.42155 6.51509 0.001018 0.016770 -0.000544
5.23483 4.40105 1.68750 -0.002071 0.016090 0.001795
5.84576 15.03737 1.13415 -0.063447 0.001588 0.060928
3.31812 4.39880 1.09695 -0.002084 0.013827 0.001027
5.23679 4.43646 7.09374 -0.000882 0.011635 -0.000259
3.33292 19.01214 7.07988 -0.355237 1.631239 0.585245
3.66262 17.39139 6.70744 0.545116 0.819572 -0.951171
6.15511 17.15728 7.80440 0.264134 0.224874 -0.141407
2.61592 17.16648 4.16730 -0.073958 0.280095 -0.002797
4.20939 17.24862 9.44366 -0.238505 0.343974 -0.087595
0.99478 16.93927 6.11271 -0.133183 0.258900 0.095079
3.24011 19.97460 7.30876 0.017191 -1.203769 -0.199161
4.44301 18.24537 5.66796 -0.197530 -1.228163 1.302902
-----------------------------------------------------------------------------------
total drift: 0.011369 -0.002440 0.004317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3021237480 eV
energy without entropy= -445.3158650903 energy(sigma->0) = -445.30670420
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.933 0.062 1.718
5 0.704 0.923 0.156 1.784
6 0.707 0.930 0.150 1.787
7 0.724 0.941 0.060 1.725
8 0.706 0.916 0.148 1.769
9 0.723 0.942 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.631 0.968 0.502 2.101
12 0.724 0.928 0.057 1.710
13 0.722 0.933 0.062 1.717
14 0.724 0.926 0.057 1.707
15 0.722 0.922 0.060 1.704
16 0.709 0.927 0.150 1.786
17 0.704 0.924 0.165 1.794
18 0.723 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.916 0.055 1.695
21 0.706 0.916 0.148 1.770
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.927 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.707 0.913 0.153 1.772
27 0.708 0.927 0.151 1.786
28 0.723 0.945 0.060 1.729
29 0.706 0.915 0.148 1.769
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.148 1.771
32 0.724 0.928 0.057 1.709
33 0.722 0.932 0.062 1.716
34 0.724 0.927 0.057 1.708
35 0.722 0.924 0.061 1.707
36 0.709 0.932 0.150 1.791
37 0.706 0.907 0.148 1.762
38 0.722 0.923 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.722 0.921 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.624 0.956 0.495 2.075
43 1.237 2.984 0.006 4.227
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.242 2.954 0.010 4.206
49 1.247 2.931 0.009 4.187
50 1.246 2.933 0.009 4.188
51 1.245 2.939 0.010 4.194
52 1.247 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.971 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.006 0.000 0.137
74 0.993 2.034 0.013 3.041
75 1.474 3.756 0.006 5.236
76 1.475 3.750 0.006 5.232
77 1.476 3.748 0.006 5.230
78 1.473 3.758 0.005 5.236
79 1.472 3.732 0.007 5.210
80 1.499 3.600 0.006 5.105
--------------------------------------------------
tot 61.78 110.45 5.01 177.25
total amount of memory used by VASP MPI-rank0 810252. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9237. 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): 714.473
User time (sec): 712.821
System time (sec): 1.652
Elapsed time (sec): 714.574
Maximum memory used (kb): 1573948.
Average memory used (kb): N/A
Minor page faults: 153951
Major page faults: 0
Voluntary context switches: 7806