iterations/neb0_image07_iter1_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 07:51:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.859 0.543 0.439- 51 1.63 6 2.37 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.349 0.655 0.518- 76 1.53 43 1.68 74 1.70 78 1.72 80 1.85
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.350 0.540 0.436- 43 1.62 6 2.37 27 2.37 38 2.37
27 0.606 0.542 0.313- 52 1.67 26 2.37 5 2.37 30 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.40
37 0.600 0.541 0.820- 56 1.63 36 2.38 40 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.595 0.662 0.741- 77 1.60 75 1.60 56 1.66 74 1.68
43 0.327 0.590 0.528- 26 1.62 11 1.68
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.67
48 0.109 0.602 0.770- 63 0.84 17 1.60
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.867 0.592 0.535- 66 0.98 5 1.63
52 0.617 0.591 0.208- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.596 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.087 0.625 0.716- 48 0.84
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.533- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.446 0.745 0.645- 79 1.21
74 0.459 0.687 0.634- 42 1.68 11 1.70
75 0.794 0.679 0.722- 42 1.60
76 0.305 0.682 0.395- 11 1.53
77 0.545 0.680 0.877- 42 1.60
78 0.142 0.665 0.575- 11 1.72
79 0.433 0.792 0.664- 73 1.21
80 0.550 0.693 0.482- 11 1.85
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)
0.849149400 0.307749130 0.062511860
0.849780690 0.385305740 0.444304420
0.099052470 0.307502490 0.192540440
0.099381480 0.383471220 0.317723460
0.858907480 0.542690240 0.438947410
0.103069610 0.537606050 0.305246260
0.847265570 0.458932530 0.066408400
0.845530880 0.229844620 0.442203480
0.099193030 0.458546580 0.192135570
0.095333930 0.229087200 0.313758690
0.349208330 0.655433440 0.518434380
0.849703130 0.308140350 0.564892050
0.849403560 0.384430120 0.938911520
0.099359580 0.309219230 0.694533360
0.100358040 0.387758860 0.812938740
0.852264360 0.537493820 0.950520090
0.103015210 0.542676910 0.820539080
0.851198080 0.464363960 0.560732680
0.845507510 0.229085600 0.942561790
0.100855160 0.466037160 0.690891100
0.095669370 0.230221820 0.814950030
0.349183330 0.307769510 0.062648600
0.349952140 0.384661130 0.443625710
0.599256690 0.307931580 0.192532560
0.600248230 0.384006360 0.317780980
0.350482620 0.539815410 0.435797820
0.605902430 0.542110970 0.312607390
0.353267790 0.458702650 0.068354630
0.345211090 0.229504710 0.442108270
0.601670860 0.461108330 0.198940480
0.595401570 0.229487680 0.313898880
0.348754090 0.307710000 0.564695000
0.350922020 0.384540660 0.939460750
0.599110900 0.308497690 0.693467310
0.600084970 0.386561960 0.812008680
0.352933340 0.537067030 0.952957780
0.600041620 0.541110740 0.819643840
0.350889600 0.463112540 0.561170260
0.345629510 0.229112670 0.942726440
0.601102790 0.464749320 0.690831290
0.595511350 0.229841870 0.814740910
0.594623200 0.661791620 0.740717120
0.327028740 0.589651100 0.528481350
0.112800820 0.589634190 0.209344890
0.334469830 0.177995430 0.540534460
0.084237750 0.177349140 0.215981250
0.362870510 0.589422330 0.046539010
0.108650680 0.602133180 0.769911020
0.334489420 0.177583710 0.041053500
0.084687650 0.179592200 0.714108370
0.867207340 0.592116350 0.534950390
0.617338400 0.590561440 0.208100600
0.834263090 0.178463530 0.540979780
0.584644140 0.177816700 0.215900390
0.862031030 0.590029840 0.043737490
0.594684030 0.596428910 0.742869020
0.834533290 0.177565560 0.040916170
0.584409120 0.179018730 0.714459840
0.012838640 0.594139760 0.149480350
0.933440060 0.175188990 0.601179570
0.183196320 0.173812780 0.155828040
0.262911320 0.593983960 0.106921660
0.087340130 0.625322050 0.716310400
0.933459610 0.173994630 0.101114910
0.184123890 0.175844190 0.654236760
0.950672040 0.621338580 0.532863310
0.514840200 0.595151070 0.150512440
0.433446350 0.174672090 0.600838870
0.683603610 0.174224170 0.155749230
0.762943430 0.594042000 0.105560350
0.433501740 0.174078260 0.101192220
0.683709010 0.175542620 0.654384420
0.445783350 0.745382290 0.644793740
0.459289960 0.686702940 0.633715950
0.794039860 0.678767790 0.721844110
0.304534580 0.681914670 0.395354670
0.545248180 0.680372740 0.877064510
0.142403410 0.664683550 0.575094940
0.433415690 0.792295230 0.663807810
0.549568460 0.692826100 0.482136030
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)
0.84914940 0.30774913 0.06251186
0.84978069 0.38530574 0.44430442
0.09905247 0.30750249 0.19254044
0.09938148 0.38347122 0.31772346
0.85890748 0.54269024 0.43894741
0.10306961 0.53760605 0.30524626
0.84726557 0.45893253 0.06640840
0.84553088 0.22984462 0.44220348
0.09919303 0.45854658 0.19213557
0.09533393 0.22908720 0.31375869
0.34920833 0.65543344 0.51843438
0.84970313 0.30814035 0.56489205
0.84940356 0.38443012 0.93891152
0.09935958 0.30921923 0.69453336
0.10035804 0.38775886 0.81293874
0.85226436 0.53749382 0.95052009
0.10301521 0.54267691 0.82053908
0.85119808 0.46436396 0.56073268
0.84550751 0.22908560 0.94256179
0.10085516 0.46603716 0.69089110
0.09566937 0.23022182 0.81495003
0.34918333 0.30776951 0.06264860
0.34995214 0.38466113 0.44362571
0.59925669 0.30793158 0.19253256
0.60024823 0.38400636 0.31778098
0.35048262 0.53981541 0.43579782
0.60590243 0.54211097 0.31260739
0.35326779 0.45870265 0.06835463
0.34521109 0.22950471 0.44210827
0.60167086 0.46110833 0.19894048
0.59540157 0.22948768 0.31389888
0.34875409 0.30771000 0.56469500
0.35092202 0.38454066 0.93946075
0.59911090 0.30849769 0.69346731
0.60008497 0.38656196 0.81200868
0.35293334 0.53706703 0.95295778
0.60004162 0.54111074 0.81964384
0.35088960 0.46311254 0.56117026
0.34562951 0.22911267 0.94272644
0.60110279 0.46474932 0.69083129
0.59551135 0.22984187 0.81474091
0.59462320 0.66179162 0.74071712
0.32702874 0.58965110 0.52848135
0.11280082 0.58963419 0.20934489
0.33446983 0.17799543 0.54053446
0.08423775 0.17734914 0.21598125
0.36287051 0.58942233 0.04653901
0.10865068 0.60213318 0.76991102
0.33448942 0.17758371 0.04105350
0.08468765 0.17959220 0.71410837
0.86720734 0.59211635 0.53495039
0.61733840 0.59056144 0.20810060
0.83426309 0.17846353 0.54097978
0.58464414 0.17781670 0.21590039
0.86203103 0.59002984 0.04373749
0.59468403 0.59642891 0.74286902
0.83453329 0.17756556 0.04091617
0.58440912 0.17901873 0.71445984
0.01283864 0.59413976 0.14948035
0.93344006 0.17518899 0.60117957
0.18319632 0.17381278 0.15582804
0.26291132 0.59398396 0.10692166
0.08734013 0.62532205 0.71631040
0.93345961 0.17399463 0.10111491
0.18412389 0.17584419 0.65423676
0.95067204 0.62133858 0.53286331
0.51484020 0.59515107 0.15051244
0.43344635 0.17467209 0.60083887
0.68360361 0.17422417 0.15574923
0.76294343 0.59404200 0.10556035
0.43350174 0.17407826 0.10119222
0.68370901 0.17554262 0.65438442
0.44578335 0.74538229 0.64479374
0.45928996 0.68670294 0.63371595
0.79403986 0.67876779 0.72184411
0.30453458 0.68191467 0.39535467
0.54524818 0.68037274 0.87706451
0.14240341 0.66468355 0.57509494
0.43341569 0.79229523 0.66380781
0.54956846 0.69282610 0.48213603
position of ions in cartesian coordinates (Angst):
6.50711677 7.79411602 0.67745728
6.51195441 9.75833023 4.81504252
0.75904898 7.78786956 2.08661081
0.76157022 9.71186881 3.44325174
6.58189391 13.74428156 4.75698721
0.78983273 13.61551834 3.30803308
6.49268079 11.62301704 0.71968510
6.47938769 5.82109082 4.79227409
0.76012611 11.61324239 2.08222313
0.73055344 5.80190824 3.40028450
2.67601835 16.59963839 5.61840817
6.51136006 7.80402413 6.12188202
6.50906442 9.73615411 10.17522826
0.76140240 7.83134806 7.52683860
0.76905370 9.82045844 8.81002849
6.53098702 13.61267598 10.30103335
0.78941586 13.74394396 8.89239535
6.52281601 11.76057452 6.07680584
6.47920860 5.80186772 10.21478718
0.77286318 11.80295032 7.48736648
0.73312395 5.83064386 8.83182536
2.67582678 7.79463216 0.67893917
2.68171824 9.74200471 4.80768716
4.59216394 7.79873678 2.08652541
4.59976221 9.72542187 3.44387510
2.68578337 13.67147304 4.72285428
4.64309091 13.72961085 3.38780756
2.70712640 11.61719505 0.74077690
2.64538710 5.81248219 4.79124227
4.61066397 11.67812179 2.15596971
4.56262177 5.81205088 3.40180378
2.67253747 7.79312500 6.11974654
2.68915053 9.73895366 10.18118041
4.59104674 7.81307420 7.51528554
4.59851113 9.79014551 8.79994919
2.70456348 13.60186702 10.32745123
4.59817894 13.70427882 8.88269340
2.68890209 11.72888081 6.08154801
2.64859350 5.80255330 10.21657154
4.60631079 11.77033423 7.48671831
4.56346303 5.82102117 8.82955907
4.55665704 16.76066693 8.02734402
2.50605394 14.93362169 5.72728980
0.86440396 14.93319342 2.26872500
2.56307575 4.50794786 5.85791248
0.64552230 4.49157979 2.34064496
2.78071301 14.92782781 0.50435535
0.83260103 15.24974534 8.34372590
2.56322587 4.49752056 0.44490745
0.64896993 4.54838798 7.73897807
6.64549657 14.99605710 5.79739646
4.73072589 14.95667714 2.25524031
6.39304148 4.51980305 5.86273853
4.48018651 4.50342131 2.33976866
6.60582999 14.94321373 0.47399455
4.55712319 15.10527786 8.05066472
6.39511205 4.49706089 0.44341917
4.47838553 4.53386416 7.74278705
0.09838378 15.04730239 1.61995742
7.15304452 4.43687140 6.51513931
1.40385172 4.40201723 1.68874898
2.01471574 15.04335657 1.15873783
0.66929615 15.83703130 7.76284205
7.15319434 4.40662280 1.09580857
1.41095978 4.45346512 7.09013387
7.28509491 15.73614514 5.77477823
3.94527194 15.07291503 1.63114245
3.32154272 4.42378029 6.51144705
5.23852282 4.41243617 1.68789490
5.84651180 15.04482650 1.14398496
3.32196718 4.40874083 1.09664640
5.23933051 4.44582750 7.09173410
3.41608239 18.87770095 6.98779741
3.51958489 17.39157600 6.86774452
6.08480685 17.19060880 7.82281230
2.33367894 17.27030732 4.28456135
4.17829133 17.23125609 9.50497613
1.09125157 16.83390852 6.23245339
3.32130777 20.06582745 7.19385783
4.21139807 17.54665237 5.22503351
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2357
Maximum index for augmentation-charges 4215 (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) : 0.2111603E+04 (-0.1160726E+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 = 23725.08003348
-Hartree energ DENC = -37890.42134220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73831259
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01713534
eigenvalues EBANDS = -533.86439340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2111.60282801 eV
energy without entropy = 2111.61996335 energy(sigma->0) = 2111.60853979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2247291E+04 (-0.2158527E+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 = 23725.08003348
-Hartree energ DENC = -37890.42134220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73831259
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00785205
eigenvalues EBANDS = -2781.18046012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.68825132 eV
energy without entropy = -135.69610337 energy(sigma->0) = -135.69086867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3268476E+03 (-0.3216621E+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 = 23725.08003348
-Hartree energ DENC = -37890.42134220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73831259
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02119362
eigenvalues EBANDS = -3107.99904744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.53588431 eV
energy without entropy = -462.51469069 energy(sigma->0) = -462.52881977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1298245E+02 (-0.1293716E+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 = 23725.08003348
-Hartree energ DENC = -37890.42134220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73831259
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01999976
eigenvalues EBANDS = -3120.98269403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.51833704 eV
energy without entropy = -475.49833728 energy(sigma->0) = -475.51167045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4414963E+00 (-0.4412682E+00)
number of electron 325.9999888 magnetization
augmentation part 12.3170083 magnetization
Broyden mixing:
rms(total) = 0.43406E+01 rms(broyden)= 0.43373E+01
rms(prec ) = 0.45308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -37890.42134220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73831259
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01995926
eigenvalues EBANDS = -3121.42423085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.95983336 eV
energy without entropy = -475.93987410 energy(sigma->0) = -475.95318028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2967709E+02 (-0.1493024E+02)
number of electron 325.9999879 magnetization
augmentation part 9.4017433 magnetization
Broyden mixing:
rms(total) = 0.27362E+01 rms(broyden)= 0.27331E+01
rms(prec ) = 0.27877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38298.33816715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.49292339
PAW double counting = 19994.71228344 -19326.05498449
entropy T*S EENTRO = 0.02374853
eigenvalues EBANDS = -2704.08045574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28274434 eV
energy without entropy = -446.30649287 energy(sigma->0) = -446.29066052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2892374E+01 (-0.2293195E+01)
number of electron 325.9999897 magnetization
augmentation part 8.9743780 magnetization
Broyden mixing:
rms(total) = 0.12260E+01 rms(broyden)= 0.12256E+01
rms(prec ) = 0.12525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
1.0821 1.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38336.61394941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.19385477
PAW double counting = 27074.53254641 -26405.58231953
entropy T*S EENTRO = -0.04446639
eigenvalues EBANDS = -2666.83794371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.39037017 eV
energy without entropy = -443.34590378 energy(sigma->0) = -443.37554804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4438910E+00 (-0.3899796E+00)
number of electron 325.9999891 magnetization
augmentation part 9.1911277 magnetization
Broyden mixing:
rms(total) = 0.54869E+00 rms(broyden)= 0.54856E+00
rms(prec ) = 0.56510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
0.9383 0.9383 2.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38345.56786552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.29584837
PAW double counting = 31165.28402220 -30495.87766993
entropy T*S EENTRO = -0.03403978
eigenvalues EBANDS = -2660.00868222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.94647920 eV
energy without entropy = -442.91243942 energy(sigma->0) = -442.93513260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6698077E-01 (-0.1989029E+00)
number of electron 325.9999905 magnetization
augmentation part 9.4683965 magnetization
Broyden mixing:
rms(total) = 0.51515E+00 rms(broyden)= 0.51142E+00
rms(prec ) = 0.58387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
2.2942 0.9525 0.9525 0.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38382.16400279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82254011
PAW double counting = 34321.18654885 -33651.83933577
entropy T*S EENTRO = -0.04368267
eigenvalues EBANDS = -2626.93743537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.01345997 eV
energy without entropy = -442.96977730 energy(sigma->0) = -442.99889908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) :-0.1542845E+00 (-0.6041003E+00)
number of electron 325.9999885 magnetization
augmentation part 9.1291982 magnetization
Broyden mixing:
rms(total) = 0.46664E+00 rms(broyden)= 0.45941E+00
rms(prec ) = 0.52048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
2.3933 1.0071 1.0071 0.9445 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38393.86965515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13596384
PAW double counting = 35106.53258264 -34437.35952636
entropy T*S EENTRO = 0.01991035
eigenvalues EBANDS = -2616.58892750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16774449 eV
energy without entropy = -443.18765485 energy(sigma->0) = -443.17438128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2837102E+00 (-0.2577452E-01)
number of electron 325.9999890 magnetization
augmentation part 9.1574222 magnetization
Broyden mixing:
rms(total) = 0.22613E+00 rms(broyden)= 0.22604E+00
rms(prec ) = 0.25375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
2.3881 1.2946 0.9013 0.9013 0.9025 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38398.61512920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.52447352
PAW double counting = 35289.61239855 -34620.40112148
entropy T*S EENTRO = -0.02328829
eigenvalues EBANDS = -2611.94327504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88403425 eV
energy without entropy = -442.86074596 energy(sigma->0) = -442.87627149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2517940E-01 (-0.2410336E-01)
number of electron 325.9999894 magnetization
augmentation part 9.2352682 magnetization
Broyden mixing:
rms(total) = 0.55516E-01 rms(broyden)= 0.50954E-01
rms(prec ) = 0.55934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
2.3934 1.9501 0.9242 0.9242 0.7498 0.7299 0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38398.41461712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55258077
PAW double counting = 35194.12670822 -34524.79135111
entropy T*S EENTRO = -0.04638116
eigenvalues EBANDS = -2612.24770214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.85885485 eV
energy without entropy = -442.81247369 energy(sigma->0) = -442.84339447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1368340E-01 (-0.1839996E-02)
number of electron 325.9999894 magnetization
augmentation part 9.2379963 magnetization
Broyden mixing:
rms(total) = 0.34080E-01 rms(broyden)= 0.33855E-01
rms(prec ) = 0.38320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
2.5323 2.1194 0.9569 0.9569 0.9198 0.9198 0.7022 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38398.40090846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.61654873
PAW double counting = 35108.17089318 -34438.79956947
entropy T*S EENTRO = -0.04573950
eigenvalues EBANDS = -2612.37567041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.87253825 eV
energy without entropy = -442.82679875 energy(sigma->0) = -442.85729175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2943526E-02 (-0.4911143E-03)
number of electron 325.9999894 magnetization
augmentation part 9.2405627 magnetization
Broyden mixing:
rms(total) = 0.23519E-01 rms(broyden)= 0.23491E-01
rms(prec ) = 0.27992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
2.7229 2.4027 1.0024 1.0024 0.8868 0.8868 0.8943 0.8943 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38398.62771026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.67947387
PAW double counting = 35075.47588751 -34406.09584031
entropy T*S EENTRO = -0.04582936
eigenvalues EBANDS = -2612.22337091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.87548178 eV
energy without entropy = -442.82965242 energy(sigma->0) = -442.86020533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.3564887E-02 (-0.5504611E-03)
number of electron 325.9999893 magnetization
augmentation part 9.2314383 magnetization
Broyden mixing:
rms(total) = 0.27788E-01 rms(broyden)= 0.27464E-01
rms(prec ) = 0.31987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
2.8554 2.4303 1.4509 0.9092 0.9092 0.9443 0.9443 0.7528 0.7528 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38398.28610617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.71044362
PAW double counting = 35028.94050497 -34359.55241061
entropy T*S EENTRO = -0.03961766
eigenvalues EBANDS = -2612.61376850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.87904667 eV
energy without entropy = -442.83942901 energy(sigma->0) = -442.86584078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1205892E-02 (-0.1819284E-03)
number of electron 325.9999894 magnetization
augmentation part 9.2392361 magnetization
Broyden mixing:
rms(total) = 0.68960E-02 rms(broyden)= 0.66205E-02
rms(prec ) = 0.93343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
2.9417 2.4253 1.6428 1.0037 1.0037 0.9444 0.9444 0.2595 0.8042 0.6747
0.6747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38397.99935923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72022730
PAW double counting = 35017.98559583 -34348.60061336
entropy T*S EENTRO = -0.04351608
eigenvalues EBANDS = -2612.90449470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88025256 eV
energy without entropy = -442.83673648 energy(sigma->0) = -442.86574720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1772016E-02 (-0.6257570E-04)
number of electron 325.9999893 magnetization
augmentation part 9.2381467 magnetization
Broyden mixing:
rms(total) = 0.75184E-02 rms(broyden)= 0.75136E-02
rms(prec ) = 0.95205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
3.1184 2.4826 1.8463 1.0192 1.0192 0.2595 0.8662 0.8662 0.8912 0.8912
0.7765 0.6576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38397.71581182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72554170
PAW double counting = 35016.27361716 -34346.89035140
entropy T*S EENTRO = -0.04264795
eigenvalues EBANDS = -2613.19427994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88202457 eV
energy without entropy = -442.83937662 energy(sigma->0) = -442.86780859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2772225E-02 (-0.9857776E-04)
number of electron 325.9999894 magnetization
augmentation part 9.2438231 magnetization
Broyden mixing:
rms(total) = 0.12995E-01 rms(broyden)= 0.12868E-01
rms(prec ) = 0.15127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
3.4005 2.7726 2.3756 0.9907 0.9907 1.0158 1.0158 1.0353 1.0353 0.2595
0.7502 0.7502 0.5883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38397.22379034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72859412
PAW double counting = 35017.78194517 -34348.39984966
entropy T*S EENTRO = -0.04498371
eigenvalues EBANDS = -2613.68862006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88479680 eV
energy without entropy = -442.83981309 energy(sigma->0) = -442.86980223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2129790E-02 (-0.6353095E-04)
number of electron 325.9999894 magnetization
augmentation part 9.2397603 magnetization
Broyden mixing:
rms(total) = 0.34469E-02 rms(broyden)= 0.33436E-02
rms(prec ) = 0.38892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
4.2054 2.6239 2.5278 0.2595 1.0321 1.0321 1.0108 1.0108 0.9778 0.9778
0.7759 0.7759 0.6924 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38396.75914189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.73327823
PAW double counting = 35029.54949166 -34360.17204453
entropy T*S EENTRO = -0.04327899
eigenvalues EBANDS = -2614.15713876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88692659 eV
energy without entropy = -442.84364760 energy(sigma->0) = -442.87250026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6944523E-03 (-0.2036586E-04)
number of electron 325.9999894 magnetization
augmentation part 9.2388353 magnetization
Broyden mixing:
rms(total) = 0.21310E-02 rms(broyden)= 0.20865E-02
rms(prec ) = 0.23720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
4.5773 2.7593 2.5563 1.2519 0.9936 0.9936 1.0727 1.0727 0.2595 0.9568
0.9568 0.7542 0.7542 0.7387 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38396.54473825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.73466943
PAW double counting = 35031.16155069 -34361.78442304
entropy T*S EENTRO = -0.04295866
eigenvalues EBANDS = -2614.37362890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88762104 eV
energy without entropy = -442.84466238 energy(sigma->0) = -442.87330149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3593691E-03 (-0.6429526E-05)
number of electron 325.9999894 magnetization
augmentation part 9.2393234 magnetization
Broyden mixing:
rms(total) = 0.14554E-02 rms(broyden)= 0.14492E-02
rms(prec ) = 0.16993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
5.6519 2.7614 2.5044 1.8846 1.1234 1.1234 0.2595 0.9968 0.9968 0.9216
0.9216 0.9308 0.7672 0.7672 0.6628 0.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38396.32102421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.73001067
PAW double counting = 35032.87470175 -34363.49576201
entropy T*S EENTRO = -0.04288820
eigenvalues EBANDS = -2614.59492610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88798041 eV
energy without entropy = -442.84509221 energy(sigma->0) = -442.87368434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2496297E-03 (-0.3225796E-05)
number of electron 325.9999894 magnetization
augmentation part 9.2397680 magnetization
Broyden mixing:
rms(total) = 0.98404E-03 rms(broyden)= 0.97591E-03
rms(prec ) = 0.11098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
6.6685 2.9761 2.4977 2.1808 0.2595 0.9923 0.9923 1.0549 1.0549 1.0287
1.0287 0.9459 0.9459 0.7443 0.7443 0.7047 0.5776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38396.15290240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72797483
PAW double counting = 35031.86750445 -34362.48730506
entropy T*S EENTRO = -0.04310849
eigenvalues EBANDS = -2614.76230105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88823004 eV
energy without entropy = -442.84512155 energy(sigma->0) = -442.87386054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1307143E-03 (-0.1291668E-05)
number of electron 325.9999894 magnetization
augmentation part 9.2398177 magnetization
Broyden mixing:
rms(total) = 0.97983E-03 rms(broyden)= 0.97862E-03
rms(prec ) = 0.11007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
7.0930 2.8744 2.4034 2.4034 1.0875 1.0875 0.2595 0.9929 0.9929 1.0882
1.0882 0.9954 0.9140 0.9140 0.7795 0.7795 0.6770 0.5767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38396.03872335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72636605
PAW double counting = 35032.04283227 -34362.66231264
entropy T*S EENTRO = -0.04313662
eigenvalues EBANDS = -2614.87529413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88836075 eV
energy without entropy = -442.84522413 energy(sigma->0) = -442.87398188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4647621E-04 (-0.8935426E-06)
number of electron 325.9999894 magnetization
augmentation part 9.2394201 magnetization
Broyden mixing:
rms(total) = 0.41863E-03 rms(broyden)= 0.40820E-03
rms(prec ) = 0.48457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
7.2042 2.8955 2.4937 2.4937 0.2595 1.0897 1.0897 1.1761 1.1761 1.0335
1.0335 1.1319 0.9129 0.9129 0.9537 0.7707 0.7707 0.6909 0.5792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38395.99755865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72668725
PAW double counting = 35031.48896339 -34362.10876656
entropy T*S EENTRO = -0.04299583
eigenvalues EBANDS = -2614.91664452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88840723 eV
energy without entropy = -442.84541140 energy(sigma->0) = -442.87407529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3996669E-04 (-0.4218634E-06)
number of electron 325.9999894 magnetization
augmentation part 9.2393193 magnetization
Broyden mixing:
rms(total) = 0.53581E-03 rms(broyden)= 0.53420E-03
rms(prec ) = 0.62141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
7.3086 3.0118 2.5225 2.5225 1.3619 1.3619 1.1289 1.1289 0.2595 1.0012
1.0012 1.1888 1.1888 0.9116 0.9116 0.7743 0.7743 0.7759 0.6904 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38395.95258354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72648011
PAW double counting = 35031.43343396 -34362.05331251
entropy T*S EENTRO = -0.04296337
eigenvalues EBANDS = -2614.96140952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88844720 eV
energy without entropy = -442.84548383 energy(sigma->0) = -442.87412607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2664733E-04 (-0.2990567E-06)
number of electron 325.9999894 magnetization
augmentation part 9.2394202 magnetization
Broyden mixing:
rms(total) = 0.32236E-03 rms(broyden)= 0.32117E-03
rms(prec ) = 0.35706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
7.3359 2.9190 2.6376 2.6376 1.6976 1.1070 1.1070 0.2595 0.9414 0.9414
1.1081 1.1081 1.0156 1.0156 0.9750 0.8809 0.8809 0.7730 0.7730 0.6851
0.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38395.90920204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72605225
PAW double counting = 35031.29187745 -34361.91178724
entropy T*S EENTRO = -0.04301241
eigenvalues EBANDS = -2615.00430954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88847384 eV
energy without entropy = -442.84546143 energy(sigma->0) = -442.87413637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9384115E-05 (-0.8316371E-07)
number of electron 325.9999894 magnetization
augmentation part 9.2394202 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23725.08003348
-Hartree energ DENC = -38395.88879212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72583341
PAW double counting = 35031.06503153 -34361.68497482
entropy T*S EENTRO = -0.04303320
eigenvalues EBANDS = -2615.02445570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88848323 eV
energy without entropy = -442.84545003 energy(sigma->0) = -442.87413883
--------------------------------------------------------------------------------------------------------
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 -89.7471 2 -89.7786 3 -89.7416 4 -89.7577 5 -89.9034
6 -89.8739 7 -89.6356 8 -90.0883 9 -89.6322 10 -90.0803
11 -90.8536 12 -89.7175 13 -89.7762 14 -89.7472 15 -89.8564
16 -89.9552 17 -90.0709 18 -89.7508 19 -90.0749 20 -89.7996
21 -90.0906 22 -89.7454 23 -89.7884 24 -89.7482 25 -89.7490
26 -90.0157 27 -89.9978 28 -89.6373 29 -90.0914 30 -89.6803
31 -90.0863 32 -89.7202 33 -89.7788 34 -89.7282 35 -89.8177
36 -89.9605 37 -90.1427 38 -89.7795 39 -90.0753 40 -89.8079
41 -90.0869 42 -90.7817 43 -76.9659 44 -76.7686 45 -76.8750
46 -76.8738 47 -76.7146 48 -76.6693 49 -76.8756 50 -76.8813
51 -76.4997 52 -76.8814 53 -76.8688 54 -76.8761 55 -76.7125
56 -76.7948 57 -76.8768 58 -76.8706 59 -39.9621 60 -40.1834
61 -40.2110 62 -39.8642 63 -42.9723 64 -40.2082 65 -40.1847
66 -40.2614 67 -40.0228 68 -40.1931 69 -40.2094 70 -39.8410
71 -40.2098 72 -40.1773 73 -36.4000 74 -69.7587 75 -80.7678
76 -80.6223 77 -80.8063 78 -80.0804 79 -77.1340 80 -80.7333
E-fermi : -0.7266 XC(G=0): -5.5265 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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204 3.3005 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29771.85688-35385.36641 29338.52376 178.73889 -70.93326 50.78478
Hartree 34202.17189-29026.52005 33220.13414 92.47254 -15.23962 40.45009
E(xc) -1328.97705 -1330.53562 -1328.37046 0.37209 -0.10122 -0.26243
Local -68243.05651 60147.95448-66769.28171 -269.28533 71.25763 -97.65038
n-local 888.51594 908.97979 910.62014 -0.34464 -0.74121 3.58852
augment -21.85659 -20.48625 -25.16812 -0.27019 0.87347 1.16756
Kinetic 4586.21912 4542.82080 4504.14765 -4.41327 10.13877 4.88703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5696583 -18.5966166 -4.8379417 -2.7299213 -4.7454391 2.9651718
in kB -0.4339413 -14.1661065 -3.6853369 -2.0795372 -3.6148723 2.2587410
external PRESSURE = -6.0951282 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.208E+03 -.756E+03 -.194E+02 -.237E+03 0.767E+03 0.298E+02 0.287E+02 -.111E+02 -.103E+02 0.764E-03 0.204E-03 0.562E-03
0.254E+02 -.803E+03 -.498E+02 -.278E+02 0.831E+03 0.543E+02 0.277E+01 -.312E+02 -.520E+01 -.865E-04 -.199E-02 -.312E-03
-.269E+03 -.810E+03 0.274E+03 0.290E+03 0.827E+03 -.288E+03 -.180E+02 -.172E+02 0.126E+02 -.847E-03 -.349E-03 0.257E-02
-----------------------------------------------------------------------------------------------
-.102E+03 0.615E+02 0.368E+02 -.114E-12 0.193E-11 0.000E+00 0.102E+03 -.616E+02 -.367E+02 -.150E-03 0.560E-02 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50712 7.79412 0.67746 0.003393 0.002059 0.041108
6.51195 9.75833 4.81504 -0.000064 0.010923 0.006981
0.75905 7.78787 2.08661 0.004405 -0.000086 -0.030441
0.76157 9.71187 3.44325 -0.006617 0.009873 -0.006926
6.58189 13.74428 4.75699 0.043402 -0.453226 -0.520421
0.78983 13.61552 3.30803 -0.019184 -0.111279 0.231696
6.49268 11.62302 0.71969 0.023947 0.039587 0.006318
6.47939 5.82109 4.79227 -0.000244 -0.003058 -0.030644
0.76013 11.61324 2.08222 0.010054 0.009548 -0.012026
0.73055 5.80191 3.40028 -0.001091 -0.001574 0.030232
2.67602 16.59964 5.61841 -2.141153 0.062353 2.163299
6.51136 7.80402 6.12188 0.002222 -0.008079 0.031945
6.50906 9.73615 10.17523 -0.015435 0.008107 0.003385
0.76140 7.83135 7.52684 0.004761 0.008036 -0.043601
0.76905 9.82046 8.81003 0.002527 -0.000229 0.013637
6.53099 13.61268 10.30103 -0.005898 -0.092155 -0.295193
0.78942 13.74394 8.89240 -0.082248 -0.148194 0.313093
6.52282 11.76057 6.07681 -0.011209 -0.018856 0.001285
6.47921 5.80187 10.21479 0.004173 -0.007821 -0.022415
0.77286 11.80295 7.48737 -0.015914 0.046040 -0.023070
0.73312 5.83064 8.83183 -0.000252 -0.010907 0.026058
2.67583 7.79463 0.67894 0.002246 0.005279 0.043716
2.68172 9.74200 4.80769 -0.002825 0.020242 -0.023113
4.59216 7.79874 2.08653 -0.000189 0.011851 -0.041189
4.59976 9.72542 3.44388 0.004551 0.015734 0.010504
2.68578 13.67147 4.72285 0.048788 -0.986946 -0.954003
4.64309 13.72961 3.38781 0.084164 -0.459052 0.174601
2.70713 11.61720 0.74078 -0.020211 0.030238 0.013224
2.64539 5.81248 4.79124 0.002257 -0.003431 -0.039891
4.61066 11.67812 2.15597 -0.027172 -0.008512 0.012269
4.56262 5.81205 3.40180 0.005641 -0.007178 0.038261
2.67254 7.79313 6.11975 0.002835 0.011189 0.046146
2.68915 9.73895 10.18118 0.004510 0.006431 -0.000706
4.59105 7.81307 7.51529 0.006683 -0.000766 -0.034870
4.59851 9.79015 8.79995 -0.005409 0.014700 0.022551
2.70456 13.60187 10.32745 -0.076487 -0.063854 -0.319091
4.59818 13.70428 8.88269 0.052020 -0.387845 0.439208
2.68890 11.72888 6.08155 0.037674 -0.009713 0.032589
2.64859 5.80255 10.21657 0.004997 -0.008196 -0.024968
4.60631 11.77033 7.48672 -0.006400 0.015188 -0.003565
4.56346 5.82102 8.82956 0.001008 -0.005087 0.024299
4.55666 16.76067 8.02734 1.537738 -0.878773 1.250277
2.50605 14.93362 5.72729 1.156548 1.769581 0.055266
0.86440 14.93319 2.26873 0.029170 0.097965 -0.037910
2.56308 4.50795 5.85791 0.000926 0.001506 0.005512
0.64552 4.49158 2.34064 -0.001698 -0.002832 -0.006569
2.78071 14.92783 0.50436 0.043906 0.121547 0.121152
0.83260 15.24975 8.34373 2.283368 -7.200610 7.528106
2.56323 4.49752 0.44491 -0.002612 -0.001564 0.004885
0.64897 4.54839 7.73898 -0.001893 0.004635 -0.008243
6.64550 14.99606 5.79740 -0.219502 0.309177 0.357818
4.73073 14.95668 2.25524 -0.059920 0.303616 0.085627
6.39304 4.51980 5.86274 0.000518 -0.001044 0.003732
4.48019 4.50342 2.33977 -0.001199 0.001974 -0.004302
6.60583 14.94321 0.47399 -0.037869 0.110406 0.142120
4.55712 15.10528 8.05066 -0.190000 0.723998 -0.353919
6.39511 4.49706 0.44342 -0.001828 0.001388 0.003777
4.47839 4.53386 7.74279 -0.001246 -0.002871 -0.007278
0.09838 15.04730 1.61996 -0.010307 -0.015249 -0.005369
7.15304 4.43687 6.51514 0.001336 0.000264 -0.000868
1.40385 4.40202 1.68875 0.003130 -0.000510 -0.000275
2.01472 15.04336 1.15874 -0.004848 -0.021444 -0.030550
0.66930 15.83703 7.76284 -2.110558 7.180997 -7.451514
7.15319 4.40662 1.09581 0.003148 -0.001922 -0.001133
1.41096 4.45347 7.09013 0.001671 -0.002090 0.001258
7.28509 15.73615 5.77478 0.186063 0.177637 -0.091383
3.94527 15.07292 1.63114 -0.056626 -0.027907 -0.066454
3.32154 4.42378 6.51145 0.006023 -0.000910 0.000042
5.23852 4.41244 1.68789 0.002396 -0.000223 -0.000695
5.84651 15.04483 1.14398 0.079905 -0.011581 -0.091254
3.32197 4.40874 1.09665 0.000085 0.001120 -0.000279
5.23933 4.44583 7.09173 0.002940 -0.003586 -0.000017
3.41608 18.87770 6.98780 -0.497176 3.157248 0.708533
3.51958 17.39158 6.86774 -0.882178 0.859191 2.051404
6.08481 17.19061 7.82281 -0.306175 0.072208 -0.154350
2.33368 17.27031 4.28456 -1.885056 0.163682 -3.404920
4.17829 17.23126 9.50498 -0.205163 0.074589 -0.182449
1.09125 16.83391 6.23245 0.264668 -0.069779 0.015852
3.32131 20.06583 7.19386 0.359865 -3.736599 -0.659202
4.21140 17.54665 5.22503 2.594191 -0.684569 -1.076703
-----------------------------------------------------------------------------------
total drift: 0.068185 -0.019422 0.072310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.8884832280 eV
energy without entropy= -442.8454500271 energy(sigma->0) = -442.87413883
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.929 0.176 1.809
6 0.709 0.929 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.614 0.938 0.498 2.050
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.714 0.913 0.153 1.780
17 0.700 0.908 0.190 1.799
18 0.726 0.919 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.915 0.055 1.695
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.707 0.937 0.179 1.823
27 0.710 0.917 0.153 1.780
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.727 0.927 0.057 1.712
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.713 0.916 0.154 1.783
37 0.706 0.909 0.172 1.787
38 0.725 0.924 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.630 0.959 0.485 2.074
43 1.247 2.951 0.006 4.205
44 1.246 2.939 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.939 0.009 4.195
48 1.231 3.076 0.010 4.317
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.241 2.961 0.009 4.211
52 1.246 2.945 0.009 4.199
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.142
63 0.194 0.012 0.001 0.207
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.098 0.003 0.000 0.101
74 1.024 2.069 0.010 3.104
75 1.474 3.748 0.006 5.228
76 1.476 3.784 0.007 5.268
77 1.475 3.745 0.006 5.226
78 1.470 3.750 0.004 5.223
79 1.476 3.669 0.003 5.148
80 1.498 3.652 0.005 5.155
--------------------------------------------------
tot 61.84 110.52 5.09 177.45
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 771.353
User time (sec): 769.249
System time (sec): 2.104
Elapsed time (sec): 771.650
Maximum memory used (kb): 1581460.
Average memory used (kb): N/A
Minor page faults: 165640
Major page faults: 0
Voluntary context switches: 9845