2
.Version 5.3.3 of ABINIT
3
.(sequential version, prepared for a x86_64_linux_pgi computer)
5
.Copyright (C) 1998-2007 ABINIT group .
6
ABINIT comes with ABSOLUTELY NO WARRANTY.
7
It is free software, and you are welcome to redistribute it
8
under certain conditions (GNU General Public License,
9
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
11
ABINIT is a project of the Universite Catholique de Louvain,
12
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
13
Please read ~abinit/doc/users/acknowledgments.html for suggested
14
acknowledgments of the ABINIT effort.
15
For more information, see http://www.abinit.org .
17
.Starting date : Fri 23 Feb 2007.
19
- input file -> /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/tutorial/Input/t45.in
20
- output file -> t45.out
21
- root for input files -> t45i
22
- root for output files -> t45o
25
Symmetries : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
26
================================================================================
27
Values of the parameters that define the memory need of the present run
28
intxc = 0 ionmov = 3 iscf = 7 ixc = 1
29
lmnmax = 3 lnmax = 3 mband = 7 mffmem = 1
30
P mgfft = 36 mkmem = 6 mpssoang= 3 mpw = 300
31
mqgrid = 3001 natom = 3 nfft = 5184 nkpt = 6
32
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
33
nsym = 16 n1xccc = 0 ntypat = 1 occopt = 4
34
================================================================================
35
P This job should need less than 2.208 Mbytes of memory.
36
Rough estimation (10% accuracy) of disk space for files :
37
WF disk file : 0.194 Mbytes ; DEN or POT disk file : 0.042 Mbytes.
38
================================================================================
40
-outvars: echo values of preprocessed input variables --------
41
acell 7.5055909000E+00 7.5055909000E+00 7.5055909000E+00 Bohr
43
ecut 6.00000000E+00 Hartree
45
kpt 0.00000000E+00 1.25000000E-01 0.00000000E+00
46
0.00000000E+00 3.75000000E-01 0.00000000E+00
47
1.25000000E-01 2.50000000E-01 0.00000000E+00
48
1.25000000E-01 5.00000000E-01 0.00000000E+00
49
2.50000000E-01 3.75000000E-01 0.00000000E+00
50
3.75000000E-01 5.00000000E-01 0.00000000E+00
51
kptrlen 1.50111818E+01
53
kptrlatt 4 -4 0 4 4 0 0 0 1
63
occ 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
65
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
67
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
69
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
71
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
73
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
76
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
77
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
78
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
79
shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00
81
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
82
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
83
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
84
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
85
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
86
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
87
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
88
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
89
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
90
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
91
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
92
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
93
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
94
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
95
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
96
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
100
wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500
101
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
102
1.9858938289E+00 0.0000000000E+00 1.9858938289E+00
103
0.0000000000E+00 0.0000000000E+00 3.9717876579E+00
104
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
105
3.7527954500E+00 0.0000000000E+00 3.7527954500E+00
106
0.0000000000E+00 0.0000000000E+00 7.5055909000E+00
107
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
108
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
109
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
112
================================================================================
114
chkinp: Checking input parameters for consistency.
116
================================================================================
117
== DATASET 1 ==================================================================
119
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
120
R(1)= 3.7527955 -3.7527954 0.0000000 G(1)= 0.1332340 -0.1332340 0.0000000
121
R(2)= 3.7527955 3.7527955 0.0000000 G(2)= 0.1332340 0.1332340 0.0000000
122
R(3)= 0.0000000 0.0000000 15.0111818 G(3)= 0.0000000 0.0000000 0.0666170
123
Unit cell volume ucvol= 4.2281917E+02 bohr^3
124
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
126
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 36
127
ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055
129
--- Pseudopotential description ------------------------------------------------
130
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/13al.981214.fhi
131
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/13al.981214.fhi
132
Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
133
13.00000 3.00000 981214 znucl, zion, pspdat
134
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
135
No XC core correction.
136
1.024700 amesh (Hamman grid)
137
pspatm: epsatm= 1.36305739
138
--- l ekb(1:nproj) -->
141
pspatm: atomic psp has been read and splines computed
143
3.68025494E+01 ecore*ucvol(ha*bohr**3)
144
--------------------------------------------------------------------------------
146
P newkpt: treating 7 bands with npw= 286 for ikpt= 1
147
P newkpt: treating 7 bands with npw= 290 for ikpt= 2
148
P newkpt: treating 7 bands with npw= 290 for ikpt= 3
149
P newkpt: treating 7 bands with npw= 300 for ikpt= 4
150
P newkpt: treating 7 bands with npw= 298 for ikpt= 5
151
P newkpt: treating 7 bands with npw= 300 for ikpt= 6
153
setup2: Arith. and geom. avg. npw (full set) are 294.000 293.954
155
================================================================================
157
BROYDEN STEP NUMBER 0 ------------------------------------------------------
159
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
160
ETOT 1 -6.2039492789619 -6.204E+00 6.937E-03 1.089E+02 6.877E-03 6.877E-03
161
ETOT 2 -6.2611155152228 -5.717E-02 2.734E-05 6.077E-01 1.016E-02 3.286E-03
162
ETOT 3 -6.2617688839954 -6.534E-04 1.787E-05 4.208E-01 5.352E-04 2.751E-03
163
ETOT 4 -6.2619683749307 -1.995E-04 1.004E-05 9.557E-03 6.525E-05 2.817E-03
164
ETOT 5 -6.2619730663013 -4.691E-06 4.129E-06 8.397E-05 4.771E-05 2.769E-03
165
ETOT 6 -6.2619731679890 -1.017E-07 1.934E-05 6.638E-07 2.743E-06 2.772E-03
167
At SCF step 6, forces are converged :
168
for the second time, max diff in force= 2.743E-06 < toldff= 5.000E-05
170
Cartesian components of stress tensor (hartree/bohr^3)
171
sigma(1 1)= 3.54022395E-05 sigma(3 2)= 0.00000000E+00
172
sigma(2 2)= 3.54022395E-05 sigma(3 1)= 0.00000000E+00
173
sigma(3 3)= 2.65598454E-04 sigma(2 1)= 0.00000000E+00
175
Cartesian coordinates (bohr)
176
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
177
3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00
178
0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00
179
Cartesian forces (hart/bohr); max,rms= 2.77154E-03 1.30652E-03 (free atoms)
180
0.00000000000000E+00 0.00000000000000E+00 -2.77154210068423E-03
181
0.00000000000000E+00 0.00000000000000E+00 3.97399624420142E-20
182
0.00000000000000E+00 0.00000000000000E+00 2.77154210068423E-03
184
At the end of Broyden step 0, total energy= -6.26197316798902E+00 Ha.
187
BROYDEN STEP NUMBER 1 ------------------------------------------------------
189
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
190
ETOT 1 -6.2619882837013 -6.262E+00 2.464E-05 2.475E-04 8.929E-05 2.682E-03
191
ETOT 2 -6.2619886321063 -3.484E-07 2.436E-05 1.952E-05 4.406E-06 2.687E-03
192
ETOT 3 -6.2619887281297 -9.602E-08 6.029E-06 9.061E-08 3.466E-06 2.690E-03
194
At SCF step 3, forces are converged :
195
for the second time, max diff in force= 3.466E-06 < toldff= 5.000E-05
197
Cartesian components of stress tensor (hartree/bohr^3)
198
sigma(1 1)= 3.61394585E-05 sigma(3 2)= 0.00000000E+00
199
sigma(2 2)= 3.61394585E-05 sigma(3 1)= 0.00000000E+00
200
sigma(3 3)= 2.67080462E-04 sigma(2 1)= 0.00000000E+00
202
Cartesian coordinates (bohr)
203
0.00000000000000E+00 0.00000000000000E+00 -2.77154210068423E-03
204
3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00
205
0.00000000000000E+00 0.00000000000000E+00 7.50836244210068E+00
206
Cartesian forces (hart/bohr); max,rms= 2.69012E-03 1.26814E-03 (free atoms)
207
0.00000000000000E+00 0.00000000000000E+00 -2.69012377515918E-03
208
0.00000000000000E+00 0.00000000000000E+00 1.86347248395946E-20
209
0.00000000000000E+00 0.00000000000000E+00 2.69012377515918E-03
211
At the end of Broyden step 1, total energy= -6.26198872812971E+00 Ha.
214
BROYDEN STEP NUMBER 2 ------------------------------------------------------
216
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
217
ETOT 1 -6.2620102639144 -6.262E+00 4.398E-06 7.005E-04 1.340E-04 2.556E-03
218
ETOT 2 -6.2620108049650 -5.411E-07 2.320E-06 4.573E-05 2.941E-06 2.559E-03
219
ETOT 3 -6.2620108612179 -5.625E-08 7.895E-06 1.994E-07 4.911E-06 2.564E-03
221
At SCF step 3, forces are converged :
222
for the second time, max diff in force= 4.911E-06 < toldff= 5.000E-05
224
Cartesian components of stress tensor (hartree/bohr^3)
225
sigma(1 1)= 3.72635704E-05 sigma(3 2)= 0.00000000E+00
226
sigma(2 2)= 3.72635704E-05 sigma(3 1)= 0.00000000E+00
227
sigma(3 3)= 2.69342434E-04 sigma(2 1)= 0.00000000E+00
229
Cartesian coordinates (bohr)
230
0.00000000000000E+00 0.00000000000000E+00 -6.92885525170888E-03
231
3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00
232
0.00000000000000E+00 0.00000000000000E+00 7.51251975525170E+00
233
Cartesian forces (hart/bohr); max,rms= 2.56402E-03 1.20869E-03 (free atoms)
234
0.00000000000000E+00 0.00000000000000E+00 -2.56402152093342E-03
235
0.00000000000000E+00 0.00000000000000E+00 1.76465197344646E-21
236
0.00000000000000E+00 0.00000000000000E+00 2.56402152093342E-03
238
At the end of Broyden step 2, total energy= -6.26201086121795E+00 Ha.
241
BROYDEN STEP NUMBER 3 ------------------------------------------------------
243
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
244
ETOT 1 -6.2620420314261 -6.262E+00 3.521E-06 1.708E-03 2.135E-04 2.351E-03
245
ETOT 2 -6.2620431240702 -1.093E-06 1.594E-06 1.160E-04 3.258E-06 2.354E-03
246
ETOT 3 -6.2620431927084 -6.864E-08 3.566E-07 4.555E-07 7.003E-06 2.361E-03
248
At SCF step 3, forces are converged :
249
for the second time, max diff in force= 7.003E-06 < toldff= 5.000E-05
251
Cartesian components of stress tensor (hartree/bohr^3)
252
sigma(1 1)= 3.90846479E-05 sigma(3 2)= 0.00000000E+00
253
sigma(2 2)= 3.90846479E-05 sigma(3 1)= 0.00000000E+00
254
sigma(3 3)= 2.72753557E-04 sigma(2 1)= 0.00000000E+00
256
Cartesian coordinates (bohr)
257
0.00000000000000E+00 0.00000000000000E+00 -1.34801956954531E-02
258
3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00
259
0.00000000000000E+00 0.00000000000000E+00 7.51907109569545E+00
260
Cartesian forces (hart/bohr); max,rms= 2.36083E-03 1.11291E-03 (free atoms)
261
0.00000000000000E+00 0.00000000000000E+00 -2.36082932927942E-03
262
0.00000000000000E+00 0.00000000000000E+00 4.81397058356194E-20
263
0.00000000000000E+00 0.00000000000000E+00 2.36082932927942E-03
265
At the end of Broyden step 3, total energy= -6.26204319270841E+00 Ha.
268
BROYDEN STEP NUMBER 4 ------------------------------------------------------
270
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
271
ETOT 1 -6.2621390638965 -6.262E+00 8.628E-07 4.528E-02 1.115E-03 1.246E-03
272
ETOT 2 -6.2621672326663 -2.817E-05 2.079E-07 3.115E-03 2.334E-05 1.269E-03
273
ETOT 3 -6.2621689283265 -1.696E-06 7.291E-08 1.197E-05 3.420E-05 1.304E-03
275
At SCF step 3, forces are converged :
276
for the second time, max diff in force= 3.420E-05 < toldff= 5.000E-05
278
Cartesian components of stress tensor (hartree/bohr^3)
279
sigma(1 1)= 4.83146077E-05 sigma(3 2)= 0.00000000E+00
280
sigma(2 2)= 4.83146077E-05 sigma(3 1)= 0.00000000E+00
281
sigma(3 3)= 2.90277288E-04 sigma(2 1)= 0.00000000E+00
283
Cartesian coordinates (bohr)
284
0.00000000000000E+00 0.00000000000000E+00 -4.78070651592511E-02
285
3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00
286
0.00000000000000E+00 0.00000000000000E+00 7.55339796515925E+00
287
Cartesian forces (hart/bohr); max,rms= 1.30358E-03 6.14516E-04 (free atoms)
288
0.00000000000000E+00 0.00000000000000E+00 -1.30358462513843E-03
289
0.00000000000000E+00 0.00000000000000E+00 1.98346881815382E-20
290
0.00000000000000E+00 0.00000000000000E+00 1.30358462513843E-03
292
At the end of Broyden step 4, total energy= -6.26216892832655E+00 Ha.
295
BROYDEN STEP NUMBER 5 ------------------------------------------------------
297
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
298
ETOT 1 -6.2621842169122 -6.262E+00 2.689E-07 6.145E-02 1.373E-03 6.984E-05
299
ETOT 2 -6.2622226784859 -3.846E-05 4.880E-09 4.544E-03 4.444E-05 2.540E-05
300
ETOT 3 -6.2622251350834 -2.457E-06 2.391E-08 1.991E-05 3.924E-05 1.384E-05
302
At SCF step 3, forces are converged :
303
for the second time, max diff in force= 3.924E-05 < toldff= 5.000E-05
305
Cartesian components of stress tensor (hartree/bohr^3)
306
sigma(1 1)= 5.89806210E-05 sigma(3 2)= 0.00000000E+00
307
sigma(2 2)= 5.89806210E-05 sigma(3 1)= 0.00000000E+00
308
sigma(3 3)= 3.11898626E-04 sigma(2 1)= 0.00000000E+00
310
Cartesian coordinates (bohr)
311
0.00000000000000E+00 0.00000000000000E+00 -9.05454674737280E-02
312
3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00
313
0.00000000000000E+00 0.00000000000000E+00 7.59613636747373E+00
314
Cartesian forces (hart/bohr); max,rms= 1.38376E-05 6.52312E-06 (free atoms)
315
0.00000000000000E+00 0.00000000000000E+00 -1.38376304024356E-05
316
0.00000000000000E+00 0.00000000000000E+00 1.15253832015722E-22
317
0.00000000000000E+00 0.00000000000000E+00 1.38376304024356E-05
319
At the end of Broyden step 5, total energy= -6.26222513508345E+00 Ha.
322
At Broyd/MD step 5, gradients are converged :
323
max grad (force/stress) = 1.3838E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
325
================================================================================
327
----iterations are completed or convergence reached----
329
Mean square residual over all n,k,spin= 9.9019E-09; max= 2.3914E-08
330
0.0000 0.1250 0.0000 1 2.39141E-08 kpt; spin; max resid(k); each band:
331
1.65E-08 1.21E-08 2.39E-08 1.21E-08 1.23E-08 6.79E-10 1.06E-10
332
0.0000 0.3750 0.0000 1 1.51051E-08 kpt; spin; max resid(k); each band:
333
1.43E-08 1.20E-08 1.45E-08 1.49E-08 8.19E-10 1.51E-08 1.20E-08
334
0.1250 0.2500 0.0000 1 2.35974E-08 kpt; spin; max resid(k); each band:
335
1.63E-08 1.21E-08 2.36E-08 1.37E-09 1.21E-08 8.39E-11 1.32E-08
336
0.1250 0.5000 0.0000 1 1.44044E-08 kpt; spin; max resid(k); each band:
337
1.41E-08 1.44E-08 1.21E-08 1.58E-11 1.41E-08 1.44E-08 1.22E-08
338
0.2500 0.3750 0.0000 1 1.51992E-08 kpt; spin; max resid(k); each band:
339
1.42E-08 1.47E-10 1.45E-08 1.52E-08 1.66E-10 2.41E-09 1.50E-08
340
0.3750 0.5000 0.0000 1 1.47479E-08 kpt; spin; max resid(k); each band:
341
1.40E-08 3.31E-10 2.55E-11 3.64E-10 1.47E-08 3.13E-09 3.06E-10
342
reduced coordinates (array xred) for 3 atoms
343
0.000000000000 0.000000000000 -0.006031868022
344
0.500000000000 0.500000000000 0.250000000000
345
0.000000000000 0.000000000000 0.506031868022
346
rms dE/dt= 9.7920E-05; max dE/dt= 2.0772E-04; dE/dt below (all hartree)
347
1 0.000000000000 0.000000000000 0.000207719186
348
2 0.000000000000 0.000000000000 0.000000000000
349
3 0.000000000000 0.000000000000 -0.000207719186
351
cartesian coordinates (angstrom) at end:
352
1 0.00000000000000 0.00000000000000 -0.04791459792833
353
2 1.98589382893393 0.00000000000000 1.98589382893393
354
3 0.00000000000000 0.00000000000000 4.01970225579619
356
cartesian forces (hartree/bohr) at end:
357
1 0.00000000000000 0.00000000000000 -0.00001383763040
358
2 0.00000000000000 0.00000000000000 0.00000000000000
359
3 0.00000000000000 0.00000000000000 0.00001383763040
360
frms,max,avg= 6.5231215E-06 1.3837630E-05 0.000E+00 0.000E+00 0.000E+00 h/b
362
cartesian forces (eV/Angstrom) at end:
363
1 0.00000000000000 0.00000000000000 -0.00071155951875
364
2 0.00000000000000 0.00000000000000 0.00000000000000
365
3 0.00000000000000 0.00000000000000 0.00071155951875
366
frms,max,avg= 3.3543237E-04 7.1155952E-04 0.000E+00 0.000E+00 0.000E+00 e/A
367
length scales= 7.505590900000 7.505590900000 7.505590900000 bohr
368
= 3.971787657868 3.971787657868 3.971787657868 angstroms
369
prteigrs : about to open file t45o_EIG
370
Fermi (or HOMO) energy (hartree) = 0.18902 Average Vxc (hartree)= -0.31195
371
Eigenvalues (hartree) for nkpt= 6 k points:
372
kpt# 1, nband= 7, wtk= 0.12500, kpt= 0.0000 0.1250 0.0000 (reduced coord)
373
-0.19289 -0.10475 -0.00967 0.16540 0.23939 0.29535 0.37438
374
occupation numbers for kpt# 1
375
2.00000 2.00000 2.00000 1.79765 0.00011 0.00067 0.00000
376
kpt# 2, nband= 7, wtk= 0.12500, kpt= 0.0000 0.3750 0.0000 (reduced coord)
377
-0.10805 -0.02104 0.05753 0.07287 0.14198 0.23856 0.24393
378
occupation numbers for kpt# 2
379
2.00000 2.00000 2.00010 2.00087 2.14053 0.00003 0.00141
380
kpt# 3, nband= 7, wtk= 0.25000, kpt= 0.1250 0.2500 0.0000 (reduced coord)
381
-0.15028 -0.06272 0.03202 0.17594 0.20421 0.25964 0.27925
382
occupation numbers for kpt# 3
383
2.00000 2.00000 2.00000 1.40987 0.30798 0.00526 0.00257
384
kpt# 4, nband= 7, wtk= 0.12500, kpt= 0.1250 0.5000 0.0000 (reduced coord)
385
-0.02742 -0.02178 0.06106 0.06134 0.13864 0.17519 0.30637
386
occupation numbers for kpt# 4
387
2.00000 2.00000 2.00017 2.00018 2.14124 1.44085 0.00020
388
kpt# 5, nband= 7, wtk= 0.25000, kpt= 0.2500 0.3750 0.0000 (reduced coord)
389
-0.06622 0.02024 0.09620 0.11377 0.17964 0.26609 0.27588
390
occupation numbers for kpt# 5
391
2.00000 2.00000 2.01209 2.05108 1.25109 0.00482 0.00316
392
kpt# 6, nband= 7, wtk= 0.12500, kpt= 0.3750 0.5000 0.0000 (reduced coord)
393
0.05326 0.05825 0.13872 0.14096 0.21870 0.22263 0.23290
394
occupation numbers for kpt# 6
395
2.00005 2.00011 2.14130 2.14155 0.06195 0.03304 0.00215
397
,Min el dens= 2.5768E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.2500
398
, next min= 2.6885E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.7500
399
,Max el dens= 3.4935E-02 el/bohr^3 at reduced coord. 0.0000 0.6667 0.4722
400
, next max= 3.4935E-02 el/bohr^3 at reduced coord. 0.0000 0.3333 0.4722
402
--------------------------------------------------------------------------------
403
Components of total free energy (in Hartree) :
405
Kinetic energy = 2.41512529631454E+00
406
Hartree energy = 9.14799699449837E-01
407
XC energy = -2.32241204919594E+00
408
Ewald energy = -6.45487313966901E+00
409
PspCore energy = 8.70408728454552E-02
410
Loc. psp. energy= -2.26405738673019E+00
411
NL psp energy= 1.36365418020472E+00
412
>>>>> Internal E= -6.26072252678059E+00
414
-kT*entropy = -1.50260830286348E-03
415
>>>>>>>>> Etotal= -6.26222513508345E+00
417
Other information on the energy :
418
Total energy(eV)= -1.70403815976320E+02 ; Band energy (Ha)= 3.1935610831E-01
419
--------------------------------------------------------------------------------
420
rms coord change= 2.8434E-03 atom, delta coord (reduced):
421
1 0.000000000000 0.000000000000 -0.006031868022
422
2 0.000000000000 0.000000000000 0.000000000000
423
3 0.000000000000 0.000000000000 0.006031868022
425
Cartesian components of stress tensor (hartree/bohr^3)
426
sigma(1 1)= 5.89806210E-05 sigma(3 2)= 0.00000000E+00
427
sigma(2 2)= 5.89806210E-05 sigma(3 1)= 0.00000000E+00
428
sigma(3 3)= 3.11898626E-04 sigma(2 1)= 0.00000000E+00
430
-Cartesian components of stress tensor (GPa) [Pressure= -4.2156E+00 GPa]
431
- sigma(1 1)= 1.73526955E+00 sigma(3 2)= 0.00000000E+00
432
- sigma(2 2)= 1.73526955E+00 sigma(3 1)= 0.00000000E+00
433
- sigma(3 3)= 9.17637320E+00 sigma(2 1)= 0.00000000E+00
435
== END DATASET(S) ==============================================================
436
================================================================================
438
-outvars: echo values of variables after computation --------
439
acell 7.5055909000E+00 7.5055909000E+00 7.5055909000E+00 Bohr
441
ecut 6.00000000E+00 Hartree
442
etotal -6.2622251351E+00
443
fcart 0.0000000000E+00 0.0000000000E+00 -1.3837630402E-05
444
0.0000000000E+00 0.0000000000E+00 1.1525383202E-22
445
0.0000000000E+00 0.0000000000E+00 1.3837630402E-05
447
kpt 0.00000000E+00 1.25000000E-01 0.00000000E+00
448
0.00000000E+00 3.75000000E-01 0.00000000E+00
449
1.25000000E-01 2.50000000E-01 0.00000000E+00
450
1.25000000E-01 5.00000000E-01 0.00000000E+00
451
2.50000000E-01 3.75000000E-01 0.00000000E+00
452
3.75000000E-01 5.00000000E-01 0.00000000E+00
453
kptrlen 1.50111818E+01
455
kptrlatt 4 -4 0 4 4 0 0 0 1
465
occ 2.000000 2.000000 2.000000 1.797650 0.000114 0.000671
467
2.000000 2.000000 2.000101 2.000866 2.140534 0.000027
469
2.000000 2.000000 2.000001 1.409872 0.307983 0.005258
471
2.000000 2.000000 2.000170 2.000177 2.141237 1.440850
473
2.000000 2.000000 2.012087 2.051078 1.251086 0.004823
475
2.000052 2.000112 2.141297 2.141552 0.061951 0.033039
478
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
479
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
480
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
481
shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00
483
strten 5.8980621038E-05 5.8980621038E-05 3.1189862637E-04
484
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
485
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
486
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
487
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
488
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
489
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
490
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
491
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
492
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
493
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
494
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
495
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
496
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
497
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
498
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
499
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
500
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
501
toldff 5.00000000E-05
502
tolmxf 5.00000000E-04
504
wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500
505
xangst 0.0000000000E+00 0.0000000000E+00 -4.7914597928E-02
506
1.9858938289E+00 0.0000000000E+00 1.9858938289E+00
507
0.0000000000E+00 0.0000000000E+00 4.0197022558E+00
508
xcart 0.0000000000E+00 0.0000000000E+00 -9.0545467474E-02
509
3.7527954500E+00 0.0000000000E+00 3.7527954500E+00
510
0.0000000000E+00 0.0000000000E+00 7.5961363675E+00
511
xred 0.0000000000E+00 0.0000000000E+00 -6.0318680221E-03
512
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
513
0.0000000000E+00 0.0000000000E+00 5.0603186802E-01
516
================================================================================
518
- Total cpu time (s,m,h): 18.3 0.31 0.005
519
- Total wall clock time (s,m,h): 18.5 0.31 0.005
521
- For major independent code sections, cpu and wall times (sec),
522
- as well as % of the total time and number of calls
524
- routine cpu % wall % number of calls
526
- fourwf(pot) 10.320 56.3 10.277 55.5 6550
527
- nonlop(apply) 1.460 8.0 1.492 8.1 6550
528
- projbd 1.220 6.7 1.205 6.5 10328
529
- fourwf(den) 0.760 4.1 0.742 4.0 861
530
- pspini 0.550 3.0 0.572 3.1 1
531
- timing timab 0.460 2.5 0.458 2.5 9
532
- getghc-other 0.380 2.1 0.397 2.1 -1
533
- vtowfk(ssdiag) 0.370 2.0 0.335 1.8 -1
534
- invars2 0.280 1.5 0.285 1.5 1
535
- nonlop(forces) 0.230 1.3 0.260 1.4 882
536
- ewald 0.190 1.0 0.192 1.0 6
537
- stress 0.180 1.0 0.175 0.9 6
538
- ewald2 0.170 0.9 0.160 0.9 6
539
- vtorho(4)-mkrho- 0.150 0.8 0.148 0.8 42
540
- fourdp 0.140 0.8 0.104 0.6 111
541
- forces 0.110 0.6 0.121 0.7 21
542
- nonlop(forstr) 0.100 0.5 0.098 0.5 246
543
- 49 others 0.450 2.5 0.525 2.8
545
- subtotal 17.520 95.6 17.546 94.7
547
================================================================================
549
Calculation completed.
550
.Delivered 2 WARNINGs and 1 COMMENTs to log file.
551
+Overall time at end (sec) : cpu= 18.3 wall= 18.5
added
removed
tests/tutorial/Refs/t45.out
