[Thermo_pw-forum] nonstoichiometric compounds

[Gunnar Karl Pálsson]

Andrea,

That clears it up. Thank you

Best,
Gunnar

Sent from my iPhone

> On 2 Nov 2016, at 08:00, Andrea Dal Corso <dalcorso at sissa.it> wrote:
> 
> The energy algortitm works only at zero strain. It can deal with a finite pressure, but not with a finite strain. So for the moment the elastic constants as a function of temperature cannot be calculated with this
> algorithm.
> 
> Thank you for reporting, I will add a sentence in the user-guide to explain this point.
> 
> Andrea
> 
> 
> 
> Quoting Gunnar Palsson <gunnar.karl at gmail.com>:
> 
>> Dear Andrea
>> 
>> I attempted to calculate the elastic constants as a function of temperature with thermo_pw, which works completely fine with the ‘standard’ algorithm.
>> I wanted to compare the results using the ‘energy’ algorithm and I receive the error below. I managed to reproduce the error using your example 13, but changing mur_elastic_constants -> elastic_constants_t.
>> 
>> snippet of the output:
>>  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>>     Computing the thermodynamic properties from elastic constants
>>     Writing on file therm_files/output_therm.dat_debye.g1
>>  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>> 
>> 
>> ********************************************************************************
>>     Computing geometry     2
>>     Computing the elastic constant for celldm
>>         10.05000     0.00000     0.00000     0.00000     0.00000     0.00000
>>     Unit cell volume   253.76878
>>     Cartesian axes
>>     site n.     atom                  positions (alat units)
>>         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
>>         2           Si  tau(   2) = (   0.2500000   0.2500000   0.2500000  )
>> ********************************************************************************
>> 
>> mpprun info:   Job terminated with error
>> 
>> forrtl: severe (151): allocatable array is already allocated
>> Image              PC                Routine            Line        Source
>> thermo_pw.x        0000000000F9FF7B  Unknown               Unknown  Unknown
>> thermo_pw.x        0000000000461DB0  set_elastic_cons_         318  set_elastic_cons_work.f90
>> thermo_pw.x        0000000000421EA7  initialize_thermo         304  initialize_thermo_work.f90
>> thermo_pw.x        0000000000407DC2  MAIN__                    345  thermo_pw.f90
>> thermo_pw.x        000000000040741E  Unknown               Unknown  Unknown
>> libc.so.6          00002AF8F257ED1D  Unknown               Unknown  Unknown
>> thermo_pw.x        0000000000407329  Unknown               Unknown  Unknown
>> 
>> 
>> 
>> cat > thermo_control << EOF
>> &INPUT_THERMO
>>  what='elastic_constants_t',
>>  frozen_ions=.FALSE.,
>>  elastic_algorithm='energy',
>> /
>> EOF
>> 
>> cat > v.in << EOF
>> &control
>>    calculation = 'scf'
>>    restart_mode='from_scratch',
>>    prefix='v',
>>    pseudo_dir = '$PSEUDO_DIR/',
>>    outdir='$TMP_DIR/'
>> /
>> &system
>>    ibrav=  2,
>>    celldm(1) =10.20,
>>    nat= 2,
>>    ntyp= 1,
>>    ecutwfc=24.0,
>> /
>> &electrons
>>    conv_thr =  1.0d-8
>> /
>> ATOMIC_SPECIES
>> Si  28.086  Si.pz-vbc.UPF
>> ATOMIC_POSITIONS (alat)
>> Si 0.00 0.00 0.00
>> Si 0.25 0.25 0.25
>> K_POINTS AUTOMATIC
>> 12 12 12 1 1 1
>> EOF
>> 
>> Any idea what could be causing this?
>> 
>> Best regards,
>> Gunnar
> 
> 
>