[Pw_forum] Re: problem with scf and nscf calculation-input!!

Federico Iori iori.federico at unimore.it
Mon Mar 12 17:05:49 CET 2007


My input for SCF calculation is the following:                         
Input for NSCF calculation is (and is runned after
                                                                    
                                                                    
 &CONTROL                         
 &CONTROL                                                                   
calculation='nscf' (or 'bands' also)        
        
calculation='scf'                                                   
title='scf'               
        
title='scf'                                                         
verbosity='high'          
        
verbosity='high'                                                    
restart_mode='from_scratch'
        
restart_mode='from_scratch'                                         
nstep=100                 
        
nstep=100                                                           
iprint=1                  
        
iprint=1                                                            
tprnfor=.true.            
        
tprnfor=.true.                                                      
outdir='./'               
        
outdir='./'                                                         
prefix='scf'              
        
prefix='scf'                                                        
disk_io='default'         
        
disk_io='default'                                                   
pseudo_dir='../../'       
        pseudo_dir='../'                                            
/                                 
/                                                                    
&SYSTEM                          
 &SYSTEM                                                                    
ibrav=8                   
        
ibrav=8                                                             
celldm(1)=7.1912          
        
celldm(1)=7.1912                                                    
celldm(2)=5.656914006     
        
celldm(2)=5.656914006                                               
celldm(3)=5.656914006     
        
celldm(3)=5.656914006                                               
nat=28                    
        
nat=28                                                              
ntyp=3                    
        
ntyp=3                                                              
nbnd=45                   
        
nbnd=45                                                             
ecutwfc=30.0              
        
ecutwfc=30.0                                                        
ecutrho=180.0             
        
ecutrho=180.0                                                       
nosym=.TRUE.              
        
nosym=.TRUE.                                                        
occupations='smearing',   
        
occupations='smearing',                                             
smearing='gaussian',      
        
smearing='gaussian',                                                
degauss=0.005,            
        degauss=0.005,                                              
/                                 
/                                                                    
&ELECTRONS                       
 &ELECTRONS                                                                       
diagonalization='cg'    
        
diagonalization='cg'                                                      
conv_thr=1.0d-8         
        
conv_thr=1.0d-8                                                           
mixing_mode = 'plain'   
        mixing_mode = 
'plain'                                                     
mixing_beta=0.1d0       
        mixing_beta=0.1d0                                            
/                                    
        startingpot='atomic'                                          
&IONS                               
        
startingwfc='atomic'                                                 
ion_dynamics='bfgs'          
/                                                                            
upscale=20.0                 
 &IONS                                                               
/                                    
        ion_dynamics='bfgs'                                          
ATOMIC_SPECIES                       
        
upscale=20.0                                                         
H     1.00794   001-H-gpw--campos.uspp.UPF  
/                                                                            
Si    28.0855   014-Si-gpw-n-campos.uspp.UPF
ATOMIC_SPECIES                                                               
B     10.8110   005-B-gpw-n-campos.uspp.UPF 
        H     1.00794   001-H-gpw--campos.uspp.UPF                    
ATOMIC POSITION (angstrom)                         
        Si    28.0855   014-Si-gpw-n-campos.uspp.UPF                     
......                                           
        B     10.8110    005-B-gpw-n-campos.uspp.UPF                  
K_POINTS  {crystal}                                
                                                                      
    51                                             
ATOMIC POSITION (angstrom)                                             
give manually  
......                                                                   
K_POINTS  {crystal}                                                       
  51
  give manually               
                    




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