计算化学公社

标题: 求助三种原子共同加U的DFT+U计算报错问题 [打印本页]
作者
Author: zhyf    时间: 2021-3-4 16:41
标题: 求助三种原子共同加U的DFT+U计算报错问题
各位老师，最近尝试学习DFT+U计算，出现问题。输入文件如下，其中给1、3、4分别+U可以正常计算，3和4同时+U也可以正常计算，但是（1、3）、（1、4）或（1、3、4）同时+U，计算就会出错，输出文件到“Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfcs are  291 randomized atomic wfcs”这一步就会自动退出，而且输出文件中也没有error信息。调整过U值，也换过赝势，都没能解决这个问题。
&CONTROl
    calculation   = "scf"
    forc_conv_thr =  1.00000e-03
    nstep         = 500
    outdir='/home/zhuang/qe6.6/tempdir/' ,
    pseudo_dir = '/home/zhuang/qe6.6/pseudo' ,
    prefix='srsno3222-pru',
    restart_mode  = "from_scratch"
    verbosity='high'
/

&SYSTEM
    a           =  8.257832965985
    degauss     =  1.00000e-09
    ecutrho     =  600
    ecutwfc     =  75
    ibrav       =  1
    nat         =  40
    ntyp        =  4
    occupations = "smearing"
    smearing    = "gaussian"
    lda_plus_u = .true.,
    lda_plus_u_kind = 0,
    U_projection_type = 'atomic',
    Hubbard_U(1) = 4
    Hubbard_U(3) = 3
    Hubbard_U(4) = 7
/

&ELECTRONS
    conv_thr         =  1.00000e-06   
    mixing_beta      =  4.00000e-01
    electron_maxstep =  300
    startingpot      = "atomic"
    startingwfc      = "atomic+random"

/

K_POINTS {automatic}
4 4 4 0 0 0

ATOMIC_SPECIES
Pr     140.90765 Pr.GGA-PBE-paw-v1.0.UPF
Sr     87.62000  Sr_pbe_v1.uspp.F.UPF
Sn    118.71000  Sn_pbe_v1.uspp.F.UPF
O      15.99940  O.pbe-n-kjpaw_psl.0.1.UPF




ATOMIC_POSITIONS (angstrom)
Pr            2.0644582509        2.0644582509        2.0644582509
Sn            0.0018961414        0.0018961414        0.0018961414
O             2.0644582509        0.0597549113        0.0597549113
O             0.0597549113        0.0597549113        2.0644582509
O             0.0597549113        2.0644582509        0.0597549113
Sr            2.0644582509        2.0644582509        6.1933737493
Sn            0.0018961414        0.0018961414        4.1270193570
O             2.0644582509        0.0597549113        4.0691605872
O             0.0163390021        0.0163390021        6.1933737493
O             0.0597549113        2.0644582509        4.0691605872
Sr            2.0644582509        6.1933737493        2.0644582509
Sn            0.0018961414        4.1270193570        0.0018961414
O             2.0644582509        4.0691605872        0.0597549113
O             0.0597549113        4.0691605872        2.0644582509
O             0.0163390021        6.1933737493        0.0163390021
Sr            2.0644582509        6.1933737493        6.1933737493
Sn            0.0018961414        4.1270193570        4.1270193570
O             2.0644582509        4.0691605872        4.0691605872
O             0.0163390021        4.1125764963        6.1933737493
O             0.0163390021        6.1933737493        4.1125764963
Sr            6.1933737493        2.0644582509        2.0644582509
Sn            4.1270193570        0.0018961414        0.0018961414
O             6.1933737493        0.0163390021        0.0163390021
O             4.0691605872        0.0597549113        2.0644582509
O             4.0691605872        2.0644582509        0.0597549113
Sr            6.1933737493        2.0644582509        6.1933737493
Sn            4.1270193570        0.0018961414        4.1270193570
O             6.1933737493        0.0163390021        4.1125764963
O             4.1125764963        0.0163390021        6.1933737493
O             4.0691605872        2.0644582509        4.0691605872
Sr            6.1933737493        6.1933737493        2.0644582509
Sn            4.1270193570        4.1270193570        0.0018961414
O             6.1933737493        4.1125764963        0.0163390021
O             4.0691605872        4.0691605872        2.0644582509
O             4.1125764963        6.1933737493        0.0163390021
Sr            6.1933737493        6.1933737493        6.1933737493
Sn            4.1270193570        4.1270193570        4.1270193570
O             6.1933737493        4.1125764963        4.1125764963
O             4.1125764963        4.1125764963        6.1933737493
O             4.1125764963        6.1933737493        4.1125764963

作者
Author: 欧拉角    时间: 2021-3-4 17:25
我用了您的输入文件做了测试，给出的错误是：
     Error in routine set_hubbard_l (1):
     pseudopotential not yet inserted
应该是有元素没有Hubbard态的定义，然后咱们按照提示来查找set_hubbard_l这个东西，可以在QE目录的Modules文件夹内找到，您可以看到set_hubbard_l.f90定义了不同元素Hubbard态的角量子数，其中并没有Sn的定义。如果您十分希望在Sn的d轨道+U，那么需要对代码进行修改，如：
  1.      CASE( 'Ga', 'In' )
  2.         !
  3.         hubbard_l =  2
  4.         !
复制代码

修改为：
  1.      CASE( 'Ga', 'In','Sn' )
  2.         !
  3.         hubbard_l =  2
  4.         !
复制代码

也许这样可以允许Sn的d轨道+U，但十分需要其他修改还需要详细测试。另外因为Sn的d轨道是满壳层，所以这样的做法是否合理、有效有待考证。
作者
Author: zhyf    时间: 2021-3-4 17:53
欧拉角 发表于 2021-3-4 17:25
我用了您的输入文件做了测试，给出的错误是：
     Error in routine set_hubbard_l (1):
     pseudopot ...

谢谢指导，关于set_hubbard_l.f90和set_hubbard_n.f90,我做了相关设置，不过我是在4p轨道上加的U。刚才我又检查了一下，发现Sn的p轨道和d轨道对价带顶和导带底的贡献非常小，因此我觉得对于+U计算能带的话，Sn加U应该并不适合。我现在遇到的主要问题是掺杂的Pr只能单独+U，Pr和O同时加U会报错，而且输出文件没有error提示，只是在命令终端有一堆看不懂的东西，就像下面这样，不知道是不是我编译或者mpi的问题。
zhuang@zhuang:~/caculation/SrSnO3/222-pr/+U$ mpirun -np 16 pw.x < scf.in > scf.out
free(): corrupted unsorted chunks

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
free(): corrupted unsorted chunks

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
free(): corrupted unsorted chunks

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
free(): corrupted unsorted chunks

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
free(): corrupted unsorted chunks

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
free(): corrupted unsorted chunks

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
free(): corrupted unsorted chunks
free(): corrupted unsorted chunks

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
free(): corrupted unsorted chunks

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
free(): corrupted unsorted chunks

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
free(): corrupted unsorted chunks

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0  0x7f88a2c12ea7 in ???
#1  0x7f88a2c120dd in ???
#2  0x7f88a207003f in ???
#3  0x7f88a206ffb7 in ???
#4  0x7f88a2071920 in ???
#5  0x7f88a20ba966 in ???
#6  0x7f88a20c19d9 in ???
#7  0x7f88a20c946d in ???
#8  0x55a91deeb1be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x55a91deeb1be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#10  0x55a91de91e54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x55a91de91e54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#12  0x55a91e12d16b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x55a91de27efa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x55a91dddfabf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x55a91dde0b4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#16  0x55a91dcdbd35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#17  0x55a91dd6ca24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#18  0x55a91dc4ad7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x55a91dc4ab1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
#0  0x7f02c2af0ea7 in ???
#1  0x7f02c2af00dd in ???
#2  0x7f02c1f4e03f in ???
#3  0x7f02c1f4dfb7 in ???
#4  0x7f02c1f4f920 in ???
#5  0x7f02c1f98966 in ???
#6  0x7f02c1f9f9d9 in ???
#7  0x7f02c1fa746d in ???
#8  0x5572041ab1be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x5572041ab1be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#10  0x557204151e54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x557204151e54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#12  0x5572043ed16b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x5572040e7efa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x55720409fabf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x5572040a0b4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#16  0x557203f9bd35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#17  0x55720402ca24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#18  0x557203f0ad7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x557203f0ab1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
#0  0x7f25cac78ea7 in ???
#1  0x7f25cac780dd in ???
#2  0x7f25ca0d603f in ???
#3  0x7f25ca0d5fb7 in ???
#4  0x7f25ca0d7920 in ???
#5  0x7f25ca120966 in ???
#6  0x7f25ca1279d9 in ???
#7  0x7f25ca12f46d in ???
#8  0x55fa3b2b41be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x55fa3b2b41be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#10  0x55fa3b25ae54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x55fa3b25ae54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#12  0x55fa3b4f616b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x55fa3b1f0efa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x55fa3b1a8abf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x55fa3b1a9b4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#16  0x55fa3b0a4d35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#17  0x55fa3b135a24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#18  0x55fa3b013d7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x55fa3b013b1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
#0  0x7f57e6ec1ea7 in ???
#1  0x7f57e6ec10dd in ???
#2  0x7f57e631f03f in ???
#3  0x7f57e631efb7 in ???
#4  0x7f57e6320920 in ???
#5  0x7f57e6369966 in ???
#6  0x7f57e63709d9 in ???
#7  0x7f57e637846d in ???
#8  0x55f2dd0671be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x55f2dd0671be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#10  0x55f2dd00de54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x55f2dd00de54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#12  0x55f2dd2a916b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x55f2dcfa3efa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x55f2dcf5babf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x55f2dcf5cb4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#16  0x55f2dce57d35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#17  0x55f2dcee8a24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#18  0x55f2dcdc6d7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x55f2dcdc6b1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
#0  0x7fbb1e4fdea7 in ???
#1  0x7fbb1e4fd0dd in ???
#2  0x7fbb1d95b03f in ???
#3  0x7fbb1d95afb7 in ???
#4  0x7fbb1d95c920 in ???
#5  0x7fbb1d9a5966 in ???
#6  0x7fbb1d9ac9d9 in ???
#7  0x7fbb1d9b446d in ???
#8  0x563a92f121be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x563a92f121be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#10  0x563a92eb8e54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x563a92eb8e54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#0  0x7fbcabb9fea7 in ???
#1  0x7fbcabb9f0dd in ???
#2  0x7fbcaaffd03f in ???
#3  0x7fbcaaffcfb7 in ???
#4  0x7fbcaaffe920 in ???
#5  0x7fbcab047966 in ???
#6  0x7fbcab04e9d9 in ???
#7  0x7fbcab05646d in ???
#12  0x563a9315416b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x563a92e4eefa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x563a92e06abf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x563a92e07b4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#8  0x557e851e21be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x557e851e21be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#16  0x563a92d02d35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#10  0x557e85188e54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x557e85188e54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#17  0x563a92d93a24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#18  0x563a92c71d7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x563a92c71b1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
#12  0x557e8542416b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x557e8511eefa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x557e850d6abf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x557e850d7b4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#16  0x557e84fd2d35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#17  0x557e85063a24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#18  0x557e84f41d7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x557e84f41b1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
#0  0x7ff18ab6cea7 in ???
#1  0x7ff18ab6c0dd in ???
#2  0x7ff189fca03f in ???
#3  0x7ff189fc9fb7 in ???
#4  0x7ff189fcb920 in ???
#5  0x7ff18a014966 in ???
#6  0x7ff18a01b9d9 in ???
#7  0x7ff18a02346d in ???
#8  0x5637d77561be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x5637d77561be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#10  0x5637d76fce54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x5637d76fce54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#12  0x5637d799816b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x5637d7692efa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x5637d764aabf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x5637d764bb4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#16  0x5637d7546d35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#17  0x5637d75d7a24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#0  0x7fc20c87eea7 in ???
#18  0x5637d74b5d7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x5637d74b5b1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
#1  0x7fc20c87e0dd in ???
#2  0x7fc20bcdc03f in ???
#3  0x7fc20bcdbfb7 in ???
#4  0x7fc20bcdd920 in ???
#5  0x7fc20bd26966 in ???
#6  0x7fc20bd2d9d9 in ???
#7  0x7fc20bd3546d in ???
#8  0x561abdc4d1be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x561abdc4d1be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#10  0x561abdbf3e54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x561abdbf3e54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#12  0x561abde8f16b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x561abdb89efa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x561abdb41abf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x561abdb42b4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#16  0x561abda3dd35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#17  0x561abdacea24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#18  0x561abd9acd7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x561abd9acb1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
#0  0x7fea41087ea7 in ???
#1  0x7fea410870dd in ???
#2  0x7fea404e503f in ???
#3  0x7fea404e4fb7 in ???
#4  0x7fea404e6920 in ???
#5  0x7fea4052f966 in ???
#6  0x7fea405369d9 in ???
#7  0x7fea4053e46d in ???
#8  0x55c6e2ebb1be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x55c6e2ebb1be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#10  0x55c6e2e61e54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x55c6e2e61e54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#12  0x55c6e30fd16b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x55c6e2df7efa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x55c6e2dafabf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x55c6e2db0b4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#16  0x55c6e2cabd35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#17  0x55c6e2d3ca24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#18  0x55c6e2c1ad7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x55c6e2c1ab1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
#0  0x7fb862481ea7 in ???
#1  0x7fb8624810dd in ???
#2  0x7fb8618df03f in ???
#3  0x7fb8618defb7 in ???
#4  0x7fb8618e0920 in ???
#5  0x7fb861929966 in ???
#6  0x7fb8619309d9 in ???
#7  0x7fb86193846d in ???
#8  0x560bc25631be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x560bc25631be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#10  0x560bc2509e54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x560bc2509e54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#12  0x560bc27a516b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x560bc249fefa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x560bc2457abf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x560bc2458b4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#16  0x560bc2353d35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#17  0x560bc23e4a24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#18  0x560bc22c2d7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x560bc22c2b1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
#0  0x7fb7e0e90ea7 in ???
#1  0x7fb7e0e900dd in ???
#2  0x7fb7e02ee03f in ???
#3  0x7fb7e02edfb7 in ???
#4  0x7fb7e02ef920 in ???
#5  0x7fb7e0338966 in ???
#6  0x7fb7e033f9d9 in ???
#7  0x7fb7e034746d in ???
#8  0x560f72ed51be in vhpsi_u
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:130
#9  0x560f72ed51be in vhpsi_
        at /home/zhuang/qe6.6/PW/src/vhpsi.f90:58
#10  0x560f72e7be54 in h_psi__
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:239
#11  0x560f72e7be54 in h_psi_
        at /home/zhuang/qe6.6/PW/src/h_psi.f90:71
#12  0x560f7311716b in rotate_wfc_k_
        at /home/zhuang/qe6.6/KS_Solvers/DENSE/rotate_wfc_k.f90:79
#13  0x560f72e11efa in rotate_wfc_
        at /home/zhuang/qe6.6/PW/src/rotate_wfc.f90:87
#14  0x560f72dc9abf in init_wfc_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:338
#15  0x560f72dcab4b in wfcinit_
        at /home/zhuang/qe6.6/PW/src/wfcinit.f90:181
#16  0x560f72cc5d35 in init_run_
        at /home/zhuang/qe6.6/PW/src/init_run.f90:119
#17  0x560f72d56a24 in run_pwscf_
        at /home/zhuang/qe6.6/PW/src/run_pwscf.f90:128
#18  0x560f72c34d7c in pwscf
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:106
#19  0x560f72c34b1e in main
        at /home/zhuang/qe6.6/PW/src/pwscf.f90:40
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node zhuang exited on signal 6 (Aborted).
------------
作者
Author: 卡开发发    时间: 2021-3-4 18:44
zhyf 发表于 2021-3-4 17:53
谢谢指导，关于set_hubbard_l.f90和set_hubbard_n.f90,我做了相关设置，不过我是在4p轨道上加的U。刚才我 ...

更新到新的版本试试看，我这边也做了测试（全用PSLib的USPP），对Pr和O加没有问题，但我不排除赝势或编译方面的问题。
作者
Author: zhyf    时间: 2021-3-4 18:46
卡开发发 发表于 2021-3-4 18:44
更新到新的版本试试看，我这边也做了测试（全用PSLib的USPP），对Pr和O加没有问题，但我不排除赝势或编译 ...

谢谢老师，我用的已经是6.6版本了，我试着换个版本，再重新编译一下试试。



欢迎光临 计算化学公社 (http://bbs.keinsci.com/) Powered by Discuz! X3.3