Hi
As I have checked the QHA examples and scripts to find the previously reported
error I have found that it comes up when I use the automatic k_point grid for
the first scf step before going to phonon calculations. In other words for
"AlAs" example of QHA if I use
K_POINTS 20.25 0.25 0.25 1.00.25 0.25 0.75 3.0
for the first scf step then follow the steps to calculate forces everything
will go well and the projected.DOS calculated using the QHA script will start
with zero as the first energy value. The QHA output at last will contain all
useful data without seeing any error.
# E DOS PDOS g_x g_y
g_z # 577 433.810525 0.750
0.0000 0.000000
0.000000 0.000000 0.000000 0.000000 0.7500
0.6475966E-06 0.3238196E-06 0.1163941E-06 0.2713201E-07
0.1802935E-06 1.5000 0.2590386E-05 0.1295364E-05 0.4579350E-06
0.1321398E-06 0.7052893E-06 2.2500 0.5828369E-05 0.2914762E-05
0.1013161E-05 0.3504412E-06 0.1551160E-05 3.0000 0.1036154E-04
0.5182142E-05 0.1770609E-05 0.7174537E-06 0.2694080E-05 3.7500
0.1618991E-04 0.8097633E-05 0.2718818E-05 0.1268595E-05
0.4110221E-05......
however when if I use
K_POINTS {automatic}1 1 1 0 0 0
for the first scf step then the forces will be calculated using the above steps
well but the first lines of projected.DOS file will be like the following:
-451.7885 0.000000 0.000000 0.000000 0.000000
0.000000 -451.0385 0.2659484E-05 0.2640827E-05
0.6913697E-10 0.1629018E-05 0.1011741E-05 -450.2885 0.1063793E-04
0.1056255E-04 0.5530957E-09 0.6224662E-05 0.4337339E-05 -449.5385
0.2364271E-04 0.2347348E-04 0.1867207E-08 0.1320890E-04
0.1026271E-04 -448.7885 0.3863255E-04 0.3835310E-04 0.4449701E-08
0.2083587E-04 0.1751278E-04 -448.0385 0.5414617E-04 0.5375039E-04
0.8455063E-08 0.2842326E-04 0.2531867E-04 -447.2885 0.6722784E-04
0.6673165E-04 0.1254782E-07 0.3467821E-04 0.3204090E-04 -446.5385
0.7755055E-04 0.7697291E-04 0.1612367E-07 0.3971922E-04
0.3723757E-04 -445.7885 0.8678888E-04 0.8613661E-04 0.1932037E-07
0.4483708E-04 0.4128020E-04 -445.0385 0.9734468E-04 0.9660628E-04
0.2367205E-07 0.5064258E-04 0.4594003E-04
and the calculation stops and the following error appears
At line 59 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')Fortran runtime error: Bad integer for item 1 in list inputAt
line 72 of file Mean_square_displacement.f90 (unit = 1, file =
'projected_DOS.Al')Fortran runtime error: Bad integer for item 1 in list
inputmv: cannot stat ?Displacements?: No such file or directoryAt line 59 of
file Atom_projected_properties.f90 (unit = 9, file = 'projected.DOS')
As I repeated these examples several times I feel that the errors usually
appear during such calculations are due to the data was written by the code in
projected.DOS file since after this unsuccessful step the codes avoids writing
correct data in QHA.out file as you can see in the following:
# Zero vibration energy: 0.0053286085 (Ry/cell)# Phonon DOS norm :
6.003801 ! 3N for check purpose, N number of atoms in the unit cell# T
in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N modes), S in
k_B ## T E_internal F_vibration Specific heat (C_v)
Entropy############################################################################################################
5.00 0.0064165812 NaN 0.0496987036
NaN 10.00 0.0064189839 NaN 0.1033803147
NaN 15.00 0.0064232830 NaN
0.1716487541 NaN 20.00 0.0064301112 NaN
0.2637484804 NaN 25.00 0.0064402248
NaN 0.3782100573 NaN 30.00 0.0064542300
NaN 0.5083987132 NaN 35.00
0.0064725269 NaN 0.6484869060 NaN
40.00 0.0064953682 NaN 0.7950192582
NaN 45.00 0.0065229292 NaN 0.9464193991
NaN 50.00 0.0065553529 NaN
1.1020800973 NaN 55.00 0.0065927687 NaN
1.2616421575 NaN
I wonder if the code has some problems seeing NEGATIVE values of energy when I
use k_point automatic or not ?These negative values are not important for
calculation of Thermodynamic properties !
I appreciate any help in advance to solve this problem.
-------------------------------------------------Alex Granov??????????
??????-??????????? ???????? (MIPT)Moscow, Russia
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