求助，利用QE对Cs3Bi2Br9进行优化，运行出现错误？

LUCK小陈

老师好，我利用QE对Cs3Bi2Br9进行优化，INP文件内容如下：&CONTROL                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/ubuntu/espresso/pseudo' ,
                      prefix = 'ads' ,
                       nstep = 299 ,
/
&SYSTEM
                       ibrav = 0,
                         nat = 112,
                        ntyp = 3,
                     ecutwfc = 40 ,
                     ecutrho = 400 ,
                 occupations = 'smearing' ,
                     degauss = 1.0d-9 ,
                    smearing = 'gauss' ,
/
&ELECTRONS
                     conv_thr= 1.0d-9 ,
            electron_maxstep = 299,
                 mixing_beta = 0.1D0 ,
             diagonalization = 'david' ,
/
&IONS
                ion_dynamics = 'bfgs' ,

/
&CELL
                press_conv_thr=0.1 ,
/
ATOMIC_SPECIES
   Bi   208.98038  Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
   Br   79.904     Br.pbe-dn-kjpaw_psl.1.0.0.UPF
   Cs   132.90545  Cs.pbesol-spn-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
   15.944000000   0.0000000000   0.0000000000
   0.0000000000   15.9440000000  0.0000000000
   0.0000000000   0.0000000000   19.734000000
ATOMIC_POSITIONS angstrom  
K_POINTS automatic
  4 4 2   0 0 0
运行的时候终止了，OUT文件显示错误如下：  Program PWSCF v.6.8 starts on  9Mar2022 at 21: 3:41

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    31 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      31
     104942 MiB available memory on the printing compute node when the environment starts

     Waiting for input...
     Reading input from standard input
Warning: card  &CELL ignored
Warning: card                 PRESS_CONV_THR=0.1 , ignored
Warning: card  / ignored

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  4

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine set_dft_from_name (1):
      conflicting values for igcx
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Abort(1) on node 13 (rank 13 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine set_dft_from_name (1):
      conflicting values for igcx
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Abort(1) on node 8 (rank 8 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine set_dft_from_name (1):
      conflicting values for igcx
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Abort(1) on node 9 (rank 9 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9
不知道是哪个参数设置的有问题，麻烦老师帮忙看一下，是否有解决的办法，非常感谢！

卡开发发

指定一下交换关联泛函试试(关键字&SYSTEM/input_dft)，你混合使用了两个不同交换关联泛函构造的赝势，程序不知道该用什么哪种了。

LUCK小陈

卡开发发 发表于 2022-3-18 16:53
指定一下交换关联泛函试试(关键字&SYSTEM/input_dft)，你混合使用了两个不同交换关联泛函构造的赝势，程序 ...

好的谢谢老师

A-Peanut

您好，想问您解决了这个问题了没有

A-Peanut

我也遇到了这个问题