[Pw_forum] equivalent atomic symbols are not found

Fri Dec 27 22:52:30 CET 2013



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 GranovМосковский физико-технический институт (MIPT)Moscow, Russia
 		 	   		  
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