1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
|
Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:26: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/pietro/espresso-svn/tempdir/ni.save/
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 210 69 27 2799 533 141
Max 211 70 28 2802 534 142
Sum 421 139 55 5601 1067 283
bravais-lattice index = 2
lattice parameter (alat) = 6.4800 a.u.
unit-cell volume = 68.0244 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file:
/home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.700
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 72 (tetrahedron method)
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787
k( 2) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0046296
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0046296
k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0046296
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0046296
k( 6) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0046296
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0023148
k( 8) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0034722
k( 9) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0138889
k( 10) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0138889
k( 11) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0138889
k( 12) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0138889
k( 13) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0138889
k( 14) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0138889
k( 15) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0138889
k( 16) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0138889
k( 17) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0138889
k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0069444
k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0034722
k( 20) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0138889
k( 21) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0138889
k( 22) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0138889
k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0138889
k( 24) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0138889
k( 25) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0138889
k( 26) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0138889
k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0069444
k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034722
k( 29) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0138889
k( 30) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0138889
k( 31) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0138889
k( 32) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0138889
k( 33) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0138889
k( 34) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0069444
k( 35) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0034722
k( 36) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0138889
k( 37) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0138889
k( 38) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0138889
k( 39) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0069444
k( 40) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0034722
k( 41) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0138889
k( 42) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0069444
k( 43) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0017361
k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0138889
k( 45) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0277778
k( 46) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0277778
k( 47) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0277778
k( 48) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0138889
k( 49) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0138889
k( 50) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0277778
k( 51) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0277778
k( 52) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0277778
k( 53) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0277778
k( 54) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0277778
k( 55) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0138889
k( 56) = ( -0.1666667 0.6666667 -0.0000000), wk = 0.0138889
k( 57) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0277778
k( 58) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0277778
k( 59) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0277778
k( 60) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0138889
k( 61) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0138889
k( 62) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0277778
k( 63) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0138889
k( 64) = ( -0.1666667 -1.0000000 0.0000000), wk = 0.0069444
k( 65) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0138889
k( 66) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0277778
k( 67) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0138889
k( 68) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0138889
k( 69) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0277778
k( 70) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0138889
k( 71) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0069444
k( 72) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0034722
Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.38MB
Estimated total allocated dynamical RAM > 2.75MB
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000015 0.000000
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-12, avg # of iterations = 18.3
total cpu time spent up to now is 2.2 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 15.3196 ev
Writing output data file ni.save
init_run : 0.43s CPU 0.43s WALL ( 1 calls)
electrons : 1.29s CPU 1.37s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 1.06s CPU 1.14s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 144 calls)
cegterg : 0.99s CPU 1.07s WALL ( 185 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.42s CPU 0.49s WALL ( 2967 calls)
s_psi : 0.03s CPU 0.04s WALL ( 2967 calls)
g_psi : 0.00s CPU 0.00s WALL ( 2638 calls)
cdiaghg : 0.34s CPU 0.39s WALL ( 2782 calls)
Called by h_psi:
h_psi:pot : 0.42s CPU 0.48s WALL ( 2967 calls)
h_psi:calbec : 0.04s CPU 0.04s WALL ( 2967 calls)
vloc_psi : 0.35s CPU 0.39s WALL ( 2967 calls)
add_vuspsi : 0.02s CPU 0.04s WALL ( 2967 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 2967 calls)
fft : 0.00s CPU 0.00s WALL ( 9 calls)
ffts : 0.00s CPU 0.00s WALL ( 2 calls)
fftw : 0.30s CPU 0.30s WALL ( 28874 calls)
interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
davcio : 0.00s CPU 0.00s WALL ( 144 calls)
Parallel routines
fft_scatter : 0.07s CPU 0.08s WALL ( 28885 calls)
PWSCF : 2.18s CPU 2.28s WALL
This run was terminated on: 15:26: 8 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
